Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34891.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= 34893. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 18-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.905 8.06424 6.67567 F -1.75209 11.0042 3.03586 F 2.29631 9.2588 -0.10003 O 1.1823 8.3231 4.44376 N 1.08887 11.26155 5.00216 N 2.34539 11.04702 5.44034 N 2.23018 12.96597 4.24775 N -0.46917 7.32127 6.50481 N 3.56077 4.03188 12.06019 C 2.98583 12.09576 4.9631 C 1.04337 12.40334 4.29051 C 0.04121 10.30315 5.22938 C 0.0607 9.13144 4.21926 C -1.25124 8.29939 4.3784 C -1.23637 7.07098 3.46812 C -1.41665 7.87252 5.80572 C -2.17277 7.35091 8.05104 C -0.87259 7.02249 7.7859 C 2.81305 4.54258 11.33733 C 0.07391 6.39368 8.71218 C -0.17436 6.35332 10.08697 C 0.71754 5.74644 10.94945 C 1.88825 5.17012 10.44822 C 2.1502 5.21359 9.07695 C 1.2495 5.8201 8.2214 C 0.16908 9.64218 2.79499 C 1.20709 9.217 1.97298 C 1.28929 9.68402 0.67407 C 0.36948 10.57038 0.14497 C -0.6667 11.00705 0.95791 C -0.74467 10.53791 2.25333 H 4.03724 12.24222 5.14432 H 0.13376 12.7701 3.84409 H 1.06442 7.91494 5.3148 H -2.08782 8.94521 4.10964 H -2.73258 7.19183 8.95606 H -1.06406 6.81717 10.49009 H 0.52216 5.72115 12.01169 H 3.05675 4.76969 8.69177 H 1.44445 5.84969 7.15963 H 1.94572 8.53285 2.35865 H 0.47246 10.91154 -0.87415 H -1.40921 11.70714 0.60447 H -0.91099 10.82617 5.18306 H 0.17414 9.90105 6.23136 H -0.36985 6.455 3.69907 H -2.13862 6.478 3.60878 H -1.17804 7.37289 2.42391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 estimate D2E/DX2 ! ! R2 R(1,17) 1.7137 estimate D2E/DX2 ! ! R3 R(2,31) 1.3582 estimate D2E/DX2 ! ! R4 R(3,28) 1.3395 estimate D2E/DX2 ! ! R5 R(4,13) 1.4006 estimate D2E/DX2 ! ! R6 R(4,34) 0.9691 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3462 estimate D2E/DX2 ! ! R9 R(5,12) 1.438 estimate D2E/DX2 ! ! R10 R(6,10) 1.3182 estimate D2E/DX2 ! ! R11 R(7,10) 1.3565 estimate D2E/DX2 ! ! R12 R(7,11) 1.3141 estimate D2E/DX2 ! ! R13 R(8,16) 1.3001 estimate D2E/DX2 ! ! R14 R(8,18) 1.3759 estimate D2E/DX2 ! ! R15 R(9,19) 1.1586 estimate D2E/DX2 ! ! R16 R(10,32) 1.0769 estimate D2E/DX2 ! ! R17 R(11,33) 1.0776 estimate D2E/DX2 ! ! R18 R(12,13) 1.5471 estimate D2E/DX2 ! ! R19 R(12,44) 1.0874 estimate D2E/DX2 ! ! R20 R(12,45) 1.0878 estimate D2E/DX2 ! ! R21 R(13,14) 1.5617 estimate D2E/DX2 ! ! R22 R(13,26) 1.5169 estimate D2E/DX2 ! ! R23 R(14,15) 1.529 estimate D2E/DX2 ! ! R24 R(14,16) 1.4989 estimate D2E/DX2 ! ! R25 R(14,35) 1.0905 estimate D2E/DX2 ! ! R26 R(15,46) 1.0879 estimate D2E/DX2 ! ! R27 R(15,47) 1.0888 estimate D2E/DX2 ! ! R28 R(15,48) 1.0885 estimate D2E/DX2 ! ! R29 R(17,18) 1.367 estimate D2E/DX2 ! ! R30 R(17,36) 1.076 estimate D2E/DX2 ! ! R31 R(18,20) 1.466 estimate D2E/DX2 ! ! R32 R(19,23) 1.4281 estimate D2E/DX2 ! ! R33 R(20,21) 1.3976 estimate D2E/DX2 ! ! R34 R(20,25) 1.3971 estimate D2E/DX2 ! ! R35 R(21,22) 1.3812 estimate D2E/DX2 ! ! R36 R(21,37) 1.0813 estimate D2E/DX2 ! ! R37 R(22,23) 1.3978 estimate D2E/DX2 ! ! R38 R(22,38) 1.0804 estimate D2E/DX2 ! ! R39 R(23,24) 1.3967 estimate D2E/DX2 ! ! R40 R(24,25) 1.3824 estimate D2E/DX2 ! ! R41 R(24,39) 1.0804 estimate D2E/DX2 ! ! R42 R(25,40) 1.0799 estimate D2E/DX2 ! ! R43 R(26,27) 1.3907 estimate D2E/DX2 ! ! R44 R(26,31) 1.3895 estimate D2E/DX2 ! ! R45 R(27,28) 1.3828 estimate D2E/DX2 ! ! R46 R(27,41) 1.0781 estimate D2E/DX2 ! ! R47 R(28,29) 1.3826 estimate D2E/DX2 ! ! R48 R(29,30) 1.3875 estimate D2E/DX2 ! ! R49 R(29,42) 1.0796 estimate D2E/DX2 ! ! R50 R(30,31) 1.38 estimate D2E/DX2 ! ! R51 R(30,43) 1.08 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4202 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8418 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7765 estimate D2E/DX2 ! ! A4 A(6,5,12) 121.4481 estimate D2E/DX2 ! ! A5 A(11,5,12) 128.6243 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.0392 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1976 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2748 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.509 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.439 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0502 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4755 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.426 estimate D2E/DX2 ! ! A14 A(7,11,33) 127.096 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.1047 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.1007 estimate D2E/DX2 ! ! A17 A(5,12,45) 107.6307 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3342 estimate D2E/DX2 ! ! A19 A(13,12,45) 108.6576 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.9075 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0299 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4197 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.714 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0497 estimate D2E/DX2 ! ! A25 A(12,13,26) 111.0341 estimate D2E/DX2 ! ! A26 A(14,13,26) 109.5779 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.0518 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.9664 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6871 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.8273 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.6658 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5833 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.6485 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6451 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.919 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5417 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.6254 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7342 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.7369 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.5282 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5331 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9502 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.497 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0346 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4803 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4816 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2797 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8279 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8924 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8128 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0323 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1445 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8726 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.496 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.629 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0173 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2287 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7538 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9379 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6425 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.4195 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7277 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0798 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1911 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.3557 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4169 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.2273 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.7591 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5993 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.639 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7078 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.85 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.442 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3173 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0231 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6577 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0259 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7146 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2588 estimate D2E/DX2 ! ! A81 A(2,31,26) 118.9796 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7782 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2267 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8847 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1498 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.037 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.648 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.36 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1576 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 65.799 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.6264 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.6467 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.3691 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2655 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5007 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.9717 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -176.019 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.5101 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -80.8516 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 156.6742 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 39.1842 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 94.2038 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -28.2704 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -145.7605 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.1344 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.386 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1518 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6636 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3826 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8227 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2986 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.9807 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.5917 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.9549 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 69.1304 estimate D2E/DX2 ! ! D31 D(5,12,13,14) -169.6209 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -48.7841 estimate D2E/DX2 ! ! D33 D(44,12,13,4) -169.6489 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -48.4002 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 72.4366 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -50.3163 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 70.9324 estimate D2E/DX2 ! ! D38 D(45,12,13,26) -168.2308 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -55.0243 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 66.7466 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -175.106 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -176.0352 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -54.2644 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 63.8831 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 62.241 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -175.9881 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -57.8407 estimate D2E/DX2 ! ! D48 D(4,13,26,27) 3.6727 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -176.4521 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 123.5816 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -56.5432 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -115.8936 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 63.9816 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.9357 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.0963 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6127 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -63.9163 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.2443 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.5353 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.8348 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.0047 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2863 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 131.9394 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.4065 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -105.5632 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 74.0908 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 14.3471 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.9989 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6083 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.9188 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7672 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5433 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.0181 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -15.0168 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.7052 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.2599 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.3387 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.8427 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6267 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1919 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.5193 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0422 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4467 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.9919 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3528 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7904 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4762 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9614 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9583 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1077 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5158 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3348 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8647 estimate D2E/DX2 ! ! D94 D(19,23,24,39) 0.0018 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.285 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8521 estimate D2E/DX2 ! ! D97 D(23,24,25,20) 0.0042 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.5524 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8659 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.3093 estimate D2E/DX2 ! ! D101 D(13,26,27,28) 179.5973 estimate D2E/DX2 ! ! D102 D(13,26,27,41) -0.9778 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.2842 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1407 estimate D2E/DX2 ! ! D105 D(13,26,31,2) 1.867 estimate D2E/DX2 ! ! D106 D(13,26,31,30) -179.6005 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -178.2542 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.2783 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.8783 estimate D2E/DX2 ! ! D110 D(26,27,28,29) -0.0267 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7029 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4456 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.7928 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.2827 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.3558 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8659 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.3592 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.3321 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8609 estimate D2E/DX2 ! ! D120 D(42,29,30,43) -0.1696 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 178.5959 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0469 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -1.103 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.6521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216764 4.771023 0.000000 5 N 5.382796 3.464626 5.612601 2.992487 0.000000 6 N 6.163573 4.751070 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763681 2.185579 8 N 2.552343 5.219529 7.417945 2.824702 4.495693 9 N 9.330554 12.580875 13.296264 9.059897 10.401648 10 C 7.340840 5.230063 5.844576 4.213708 2.072645 11 C 6.332970 3.368431 5.543903 4.085476 1.346184 12 C 3.972986 2.918725 5.880379 2.416576 1.437974 13 C 3.996036 2.862491 4.865230 1.400642 2.491468 14 C 2.840364 3.060933 5.793273 2.434532 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935239 18 C 2.539398 6.260224 8.788110 4.133278 5.437473 19 C 8.174918 11.467674 12.382371 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877552 6.129141 7.179262 22 C 6.063021 9.816728 11.701296 7.012787 8.119399 23 C 6.751543 10.110971 11.320310 6.818589 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369404 25 C 4.968434 7.923022 9.064584 4.532114 6.324449 26 C 5.196111 2.367274 3.612934 2.342014 2.887894 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499002 4.070732 1.339461 4.009260 4.610977 29 C 7.723536 3.611985 2.343711 4.918388 4.958579 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508466 1.358187 4.052408 3.662860 3.382542 32 H 8.245928 6.284477 6.279722 4.899075 3.110435 33 H 6.276708 2.707041 5.706311 4.608120 2.128161 34 H 4.198880 4.761282 5.713484 0.969118 3.361266 35 H 2.833449 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109458 10.562909 6.080042 6.841016 37 H 4.415205 8.577307 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741918 8.029911 8.952695 39 H 7.103609 9.694509 9.900820 5.846874 7.722051 40 H 4.904705 7.334321 8.065380 3.682716 5.836890 41 H 6.510435 4.498884 2.587479 2.230360 3.894628 42 H 8.747240 4.499481 2.580168 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736534 5.077271 44 H 3.719168 2.312929 6.376094 3.345704 2.054688 45 H 3.612815 3.890826 6.708403 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578664 6.415356 3.889745 5.936377 48 H 4.640885 3.726988 4.690215 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721722 11.942471 7.610705 0.000000 10 C 1.318245 1.356454 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695587 2.078487 12 C 2.430450 3.584108 3.283104 9.918471 3.457620 13 C 3.221844 4.405795 2.963318 9.986808 4.230461 14 C 4.648974 5.823605 2.467781 10.018830 5.719008 15 C 5.703293 6.883000 3.142090 10.299144 6.731290 16 C 4.935975 6.455216 1.300120 8.868126 6.158531 17 C 6.394584 8.085778 2.300854 7.743565 7.658986 18 C 5.661609 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158633 9.884901 20 C 6.125205 8.232591 2.455164 5.380106 7.419473 21 C 7.069027 9.143598 3.722329 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966843 5.073005 2.586768 8.902570 24 C 6.876915 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172073 4.422302 11.350023 4.319114 27 C 4.082560 4.502893 5.190488 11.583488 4.515741 28 C 5.068579 4.942436 6.532408 12.913181 5.204851 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400594 4.801286 6.662736 13.776252 5.528806 31 C 4.468185 4.327003 5.338327 12.531551 4.866859 32 H 2.092486 2.143153 6.809878 10.745511 1.076927 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386232 5.292488 2.029900 8.173758 4.614619 35 H 5.083474 5.901757 3.315725 10.920563 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525989 37 H 7.417269 9.360899 4.060843 5.622467 8.649432 38 H 8.652845 10.755624 5.819696 3.476949 9.817739 39 H 7.105126 9.360103 4.870888 3.484917 8.220669 40 H 5.547963 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816055 4.534237 42 H 6.587793 5.791732 8.259890 14.972129 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771804 10.651475 4.104318 45 H 2.579391 4.189951 2.672809 8.938222 3.785603 46 H 5.611706 7.032350 2.938109 9.551424 6.684048 47 H 6.658598 7.847833 3.447485 10.482982 7.723558 48 H 5.917151 6.798893 4.142329 11.246180 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857270 3.896299 2.547962 1.528993 0.000000 16 C 5.373629 2.892306 2.506853 1.498936 2.477774 17 C 7.071932 4.645333 4.779250 3.903467 4.685974 18 C 6.696431 4.258339 4.247306 3.658529 4.333345 19 C 10.704257 8.841621 8.905061 8.891499 9.204081 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466680 6.264484 6.496408 6.126550 6.741819 22 C 9.421365 7.344399 7.562092 7.319312 7.844903 23 C 9.536813 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212406 5.507985 26 C 3.259589 2.525762 1.516947 2.515474 3.006572 27 C 3.943409 3.625349 2.523350 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700384 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831888 4.401464 4.703010 31 C 3.290443 3.087007 2.547867 3.127864 3.706355 32 H 3.117407 4.442469 5.132790 6.640830 7.573791 33 H 1.077581 2.830804 3.658671 4.710732 5.873547 34 H 4.603839 2.599571 1.920297 2.527236 3.068569 35 H 4.668593 2.762352 2.159361 1.090497 2.156212 36 H 7.948906 5.591274 5.831112 4.937207 5.689533 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224484 8.199128 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044340 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722872 41 H 4.418938 3.873270 2.715413 3.788727 3.673368 42 H 5.406020 6.148922 5.411200 6.114231 6.043617 43 H 4.481824 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178345 2.673550 4.141054 45 H 3.283888 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500068 2.167305 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718652 6.598852 5.687407 0.000000 20 C 3.585557 2.530009 1.466034 4.221483 0.000000 21 C 4.709604 3.022228 2.496052 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428138 2.793348 24 C 5.522067 4.930382 3.751822 2.449281 2.415918 25 C 4.142015 3.752911 2.477635 3.712922 1.397100 26 C 3.835456 6.193561 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394056 28 C 6.077622 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906956 8.515511 12.945053 9.535681 30 C 5.821420 8.120838 7.908250 12.713393 9.053193 31 C 4.491694 6.768296 6.556202 11.450782 7.717603 32 H 7.019730 8.422478 7.637400 9.956731 7.914735 33 H 5.498908 7.237821 7.041698 11.446365 8.022501 34 H 2.529528 4.276043 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866955 4.619033 2.666453 3.396344 40 H 3.756430 4.016530 2.671388 4.586377 2.141196 41 H 4.860436 7.124758 6.299127 9.863634 6.960391 42 H 7.577931 9.966659 9.588025 13.970053 10.605075 43 H 6.461997 8.660900 8.591089 13.577660 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612798 3.914389 3.434871 7.857994 4.297229 46 H 2.746479 4.795080 4.156554 8.493016 5.033087 47 H 2.700462 4.527337 4.398590 9.380587 5.563008 48 H 3.426836 5.714410 5.382093 10.168015 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006719 9.053886 9.029219 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208722 7.112206 28 C 10.091513 11.018848 10.782770 9.556900 8.479014 29 C 10.813082 11.837583 11.731428 10.566284 9.411071 30 C 10.258622 11.376335 11.430810 10.364255 9.128771 31 C 8.899550 10.035875 10.144044 9.126354 7.864620 32 H 8.766215 9.322828 9.097478 8.272129 7.647449 33 H 8.957875 10.007933 10.220196 9.410078 8.289036 34 H 5.171741 6.047485 5.879181 4.757099 3.587610 35 H 6.790269 8.055138 8.380815 7.520632 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080355 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142610 40 H 3.382828 3.860288 3.387272 2.139819 1.079924 41 H 8.304941 9.114515 8.760843 7.496319 6.497348 42 H 11.888733 12.904880 12.773583 11.589037 10.452538 43 H 10.959297 12.127316 12.268064 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251060 6.310034 6.565201 5.828765 4.665923 46 H 6.391705 7.365633 7.231941 6.067399 4.845294 47 H 6.770586 7.910645 8.043889 7.063534 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217191 5.837704 6.421920 6.417064 33 H 3.299347 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873790 4.939439 4.025437 36 H 7.237587 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310163 39 H 8.176301 8.266924 9.568607 10.673204 10.610435 40 H 5.921113 6.188411 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079632 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875977 4.168971 5.145557 5.204555 4.236071 45 H 3.446107 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618674 4.725460 5.487673 5.321954 47 H 3.999977 4.622964 5.535494 5.919131 5.450317 48 H 2.664987 3.048438 3.806708 4.220467 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148059 0.000000 34 H 4.418747 5.252813 5.157675 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750784 9.266409 8.091060 5.310268 5.194024 37 H 9.043787 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795748 7.067897 8.924628 39 H 9.443342 8.329736 9.800532 5.026528 8.055901 40 H 7.130450 7.186685 7.784770 2.795188 5.600138 41 H 3.357011 5.088603 4.841901 3.145997 4.416493 42 H 3.376704 7.120419 5.082396 6.901673 5.937982 43 H 2.127786 7.110587 3.742438 6.533516 4.513869 44 H 2.948576 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732570 2.361637 3.245275 46 H 4.347501 7.416410 6.336806 2.607519 3.053048 47 H 4.501467 8.586350 6.693998 3.903176 2.518046 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283845 0.000000 40 H 4.740895 4.280255 4.940614 2.472532 0.000000 41 H 8.198212 8.838699 10.154476 7.450115 5.522678 42 H 10.988249 12.176645 13.891995 11.657951 9.545085 43 H 9.585850 11.034332 13.026399 11.553251 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379187 4.346135 46 H 5.810456 6.836013 8.392492 6.285618 3.953928 47 H 5.427316 6.972958 8.846551 7.466393 5.083468 48 H 6.717019 8.086101 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521894 0.000000 44 H 4.625733 6.213779 4.689126 0.000000 45 H 4.473071 7.183198 6.118078 1.769820 0.000000 46 H 3.387630 6.440852 6.183995 4.647813 4.310884 47 H 4.739942 6.824274 6.074691 4.784559 4.893271 48 H 3.332813 5.111111 4.706332 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114276250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716250429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01050 SCF Done: E(RPW6B95D3) = -1797.55933607 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30797 -24.91453 -24.90220 -19.32197 -14.57223 Alpha occ. eigenvalues -- -14.50649 -14.50119 -14.48832 -14.47449 -10.40399 Alpha occ. eigenvalues -- -10.40013 -10.39624 -10.39310 -10.37570 -10.36421 Alpha occ. eigenvalues -- -10.35964 -10.35963 -10.35914 -10.35477 -10.35304 Alpha occ. eigenvalues -- -10.34578 -10.34111 -10.34036 -10.33751 -10.33700 Alpha occ. eigenvalues -- -10.33067 -10.33025 -10.32814 -10.32746 -10.32505 Alpha occ. eigenvalues -- -10.30332 -8.09551 -6.03221 -6.02873 -6.02617 Alpha occ. eigenvalues -- -1.27094 -1.26491 -1.11713 -1.07558 -1.01537 Alpha occ. eigenvalues -- -0.94427 -0.93909 -0.90986 -0.90892 -0.87665 Alpha occ. eigenvalues -- -0.85474 -0.84027 -0.82797 -0.80426 -0.79334 Alpha occ. eigenvalues -- -0.78414 -0.76777 -0.75736 -0.70003 -0.68519 Alpha occ. eigenvalues -- -0.66932 -0.65879 -0.65210 -0.65073 -0.62970 Alpha occ. eigenvalues -- -0.61903 -0.61428 -0.58450 -0.58311 -0.56669 Alpha occ. eigenvalues -- -0.56162 -0.55783 -0.54383 -0.54024 -0.52231 Alpha occ. eigenvalues -- -0.51152 -0.50457 -0.49935 -0.49207 -0.48974 Alpha occ. eigenvalues -- -0.48225 -0.47900 -0.47114 -0.46458 -0.46246 Alpha occ. eigenvalues -- -0.45494 -0.45384 -0.45108 -0.44550 -0.44169 Alpha occ. eigenvalues -- -0.43433 -0.42652 -0.42484 -0.42187 -0.40466 Alpha occ. eigenvalues -- -0.40194 -0.39689 -0.39509 -0.38830 -0.38398 Alpha occ. eigenvalues -- -0.37885 -0.37741 -0.37209 -0.36505 -0.35995 Alpha occ. eigenvalues -- -0.35409 -0.35299 -0.32201 -0.31772 -0.30718 Alpha occ. eigenvalues -- -0.30462 -0.30304 -0.30044 -0.28757 -0.28337 Alpha occ. eigenvalues -- -0.27507 -0.25957 -0.24694 Alpha virt. eigenvalues -- -0.05959 -0.02800 -0.01550 -0.00920 0.00407 Alpha virt. eigenvalues -- 0.01578 0.01949 0.04074 0.04132 0.06166 Alpha virt. eigenvalues -- 0.08843 0.09527 0.10758 0.11135 0.11486 Alpha virt. eigenvalues -- 0.12800 0.13455 0.13842 0.14328 0.15015 Alpha virt. eigenvalues -- 0.15675 0.15845 0.16544 0.16611 0.17604 Alpha virt. eigenvalues -- 0.17782 0.18197 0.18495 0.18924 0.19055 Alpha virt. eigenvalues -- 0.19380 0.20047 0.20604 0.21406 0.22183 Alpha virt. eigenvalues -- 0.23208 0.23824 0.24157 0.24462 0.25275 Alpha virt. eigenvalues -- 0.26048 0.26833 0.27973 0.28111 0.28878 Alpha virt. eigenvalues -- 0.29667 0.30345 0.31209 0.31541 0.32929 Alpha virt. eigenvalues -- 0.33431 0.33587 0.34836 0.35594 0.37008 Alpha virt. eigenvalues -- 0.37997 0.39444 0.39786 0.40806 0.41344 Alpha virt. eigenvalues -- 0.44295 0.44632 0.45447 0.46080 0.48622 Alpha virt. eigenvalues -- 0.49619 0.50189 0.50602 0.51293 0.52100 Alpha virt. eigenvalues -- 0.52247 0.53068 0.53508 0.53930 0.54450 Alpha virt. eigenvalues -- 0.55116 0.55214 0.55932 0.56512 0.56728 Alpha virt. eigenvalues -- 0.57193 0.57958 0.58095 0.58771 0.59086 Alpha virt. eigenvalues -- 0.59423 0.59484 0.59919 0.60125 0.60595 Alpha virt. eigenvalues -- 0.61097 0.61447 0.62317 0.62704 0.63192 Alpha virt. eigenvalues -- 0.63774 0.64001 0.65538 0.66060 0.66566 Alpha virt. eigenvalues -- 0.66711 0.67258 0.68044 0.68264 0.69704 Alpha virt. eigenvalues -- 0.70106 0.70457 0.71180 0.71983 0.73155 Alpha virt. eigenvalues -- 0.73456 0.74250 0.75313 0.76034 0.76813 Alpha virt. eigenvalues -- 0.77583 0.78316 0.78878 0.79128 0.79414 Alpha virt. eigenvalues -- 0.79845 0.80269 0.80440 0.81297 0.81689 Alpha virt. eigenvalues -- 0.82032 0.82590 0.82898 0.83128 0.84548 Alpha virt. eigenvalues -- 0.84691 0.84920 0.85243 0.86165 0.86729 Alpha virt. eigenvalues -- 0.87082 0.87680 0.87974 0.88392 0.89415 Alpha virt. eigenvalues -- 0.89699 0.89813 0.90332 0.90738 0.92319 Alpha virt. eigenvalues -- 0.93207 0.93830 0.94291 0.94598 0.96090 Alpha virt. eigenvalues -- 0.96415 0.96687 0.97030 0.98937 0.99603 Alpha virt. eigenvalues -- 1.00812 1.01162 1.02356 1.02696 1.03357 Alpha virt. eigenvalues -- 1.04646 1.05259 1.06159 1.07845 1.10419 Alpha virt. eigenvalues -- 1.11147 1.11724 1.12954 1.13457 1.14287 Alpha virt. eigenvalues -- 1.14606 1.14892 1.17133 1.18269 1.18704 Alpha virt. eigenvalues -- 1.19976 1.20011 1.20942 1.21534 1.22212 Alpha virt. eigenvalues -- 1.23555 1.23953 1.25790 1.26551 1.27564 Alpha virt. eigenvalues -- 1.28162 1.30048 1.31059 1.31288 1.32688 Alpha virt. eigenvalues -- 1.33070 1.34133 1.34986 1.35543 1.36326 Alpha virt. eigenvalues -- 1.37203 1.37402 1.37589 1.37988 1.38296 Alpha virt. eigenvalues -- 1.38764 1.39462 1.40531 1.41065 1.41704 Alpha virt. eigenvalues -- 1.43842 1.44005 1.44794 1.46759 1.47147 Alpha virt. eigenvalues -- 1.47998 1.49041 1.49476 1.50112 1.50791 Alpha virt. eigenvalues -- 1.52176 1.52600 1.52919 1.54416 1.55697 Alpha virt. eigenvalues -- 1.57803 1.58791 1.59509 1.61284 1.63686 Alpha virt. eigenvalues -- 1.64375 1.66477 1.67116 1.68128 1.69987 Alpha virt. eigenvalues -- 1.70389 1.74320 1.75071 1.75323 1.76154 Alpha virt. eigenvalues -- 1.76813 1.77323 1.77703 1.79391 1.79837 Alpha virt. eigenvalues -- 1.80546 1.81339 1.81981 1.82669 1.83217 Alpha virt. eigenvalues -- 1.83762 1.85084 1.85673 1.86182 1.86971 Alpha virt. eigenvalues -- 1.87943 1.88168 1.89161 1.90532 1.91561 Alpha virt. eigenvalues -- 1.92156 1.92878 1.92988 1.93321 1.93683 Alpha virt. eigenvalues -- 1.94033 1.94690 1.95278 1.95778 1.96570 Alpha virt. eigenvalues -- 1.97003 1.97518 1.98141 1.98419 1.99180 Alpha virt. eigenvalues -- 2.00178 2.01780 2.02121 2.03197 2.04690 Alpha virt. eigenvalues -- 2.05898 2.06535 2.06739 2.07457 2.08571 Alpha virt. eigenvalues -- 2.09319 2.10421 2.10770 2.11247 2.11945 Alpha virt. eigenvalues -- 2.13037 2.13565 2.14857 2.16347 2.16508 Alpha virt. eigenvalues -- 2.17958 2.18582 2.21127 2.22711 2.23243 Alpha virt. eigenvalues -- 2.24290 2.24635 2.25186 2.26177 2.26996 Alpha virt. eigenvalues -- 2.27647 2.27941 2.28633 2.29328 2.29652 Alpha virt. eigenvalues -- 2.30579 2.31951 2.32755 2.33176 2.33892 Alpha virt. eigenvalues -- 2.34896 2.35417 2.36318 2.36926 2.37991 Alpha virt. eigenvalues -- 2.39514 2.40031 2.40390 2.40716 2.41201 Alpha virt. eigenvalues -- 2.41767 2.43685 2.44114 2.44528 2.46134 Alpha virt. eigenvalues -- 2.47257 2.48632 2.48773 2.49679 2.50446 Alpha virt. eigenvalues -- 2.51038 2.51671 2.52936 2.53375 2.54322 Alpha virt. eigenvalues -- 2.54888 2.56519 2.57453 2.58049 2.58774 Alpha virt. eigenvalues -- 2.59170 2.59619 2.61650 2.62200 2.62560 Alpha virt. eigenvalues -- 2.63876 2.64023 2.64555 2.65343 2.66048 Alpha virt. eigenvalues -- 2.66361 2.68605 2.69117 2.69861 2.70777 Alpha virt. eigenvalues -- 2.71842 2.73026 2.74157 2.75349 2.76098 Alpha virt. eigenvalues -- 2.77057 2.77554 2.80074 2.81800 2.81965 Alpha virt. eigenvalues -- 2.82355 2.83236 2.84632 2.86250 2.88346 Alpha virt. eigenvalues -- 2.89612 2.90860 2.91853 2.93548 2.95616 Alpha virt. eigenvalues -- 2.97156 2.97547 3.01809 3.03014 3.05335 Alpha virt. eigenvalues -- 3.05604 3.06148 3.07575 3.09097 3.12398 Alpha virt. eigenvalues -- 3.15773 3.17205 3.18909 3.19082 3.21263 Alpha virt. eigenvalues -- 3.23512 3.25484 3.26280 3.29587 3.32990 Alpha virt. eigenvalues -- 3.35942 3.36336 3.38384 3.39417 3.45629 Alpha virt. eigenvalues -- 3.46597 3.47440 3.48131 3.49703 3.51358 Alpha virt. eigenvalues -- 3.52329 3.57014 3.58984 3.78461 3.78935 Alpha virt. eigenvalues -- 3.83176 3.94518 4.03947 4.05145 4.07441 Alpha virt. eigenvalues -- 4.09330 4.10425 4.12620 4.13211 4.14028 Alpha virt. eigenvalues -- 4.17897 4.19384 4.25211 4.25946 4.30184 Alpha virt. eigenvalues -- 4.32236 4.36538 4.40761 4.41192 4.42694 Alpha virt. eigenvalues -- 4.44807 4.47300 4.52164 4.62049 4.63226 Alpha virt. eigenvalues -- 4.68517 4.76871 4.84143 4.89773 5.32380 Alpha virt. eigenvalues -- 5.82277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.284087 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123208 0.000000 0.000021 -0.001262 -0.000005 3 F 0.000000 0.000000 9.098460 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.230843 -0.002867 0.004169 5 N -0.000027 -0.001262 -0.000000 -0.002867 6.724490 0.287838 6 N -0.000000 -0.000005 0.000000 0.004169 0.287838 6.789457 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077476 -0.067819 8 N -0.084303 -0.000000 0.000000 -0.014373 0.000082 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000197 -0.114703 0.472342 11 C -0.000000 -0.000835 -0.000000 0.000004 0.381754 -0.105608 12 C 0.001349 -0.002260 0.000000 -0.054181 0.256184 -0.052461 13 C 0.000945 0.000471 -0.000033 0.222891 -0.050198 -0.001500 14 C -0.057746 -0.007483 0.000000 -0.049053 0.003596 0.000086 15 C 0.001087 0.000032 -0.000000 -0.006690 -0.000096 0.000000 16 C 0.316762 0.000174 -0.000000 -0.009687 0.000202 -0.000015 17 C 0.316261 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079391 0.000000 0.000000 0.000414 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003702 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000250 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000211 -0.060727 0.003654 -0.052801 -0.005305 -0.000530 27 C 0.000003 0.003019 -0.039111 -0.009546 0.000660 0.000227 28 C -0.000000 -0.000063 0.285815 0.000837 -0.000023 -0.000009 29 C 0.000000 0.002981 -0.043966 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044546 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267714 0.000130 0.003241 -0.001527 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005626 -0.048929 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045617 0.003430 34 H 0.000937 0.000002 -0.000000 0.285338 -0.000333 0.001104 35 H -0.002187 0.013779 -0.000000 0.003611 0.000053 -0.000003 36 H -0.028643 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000965 0.015903 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 -0.000283 -0.000018 0.000000 0.000000 0.000000 44 H 0.000777 0.009937 -0.000000 0.003554 -0.033429 0.003507 45 H -0.000761 0.000188 -0.000000 -0.003924 -0.031771 0.002839 46 H 0.000115 -0.000004 0.000000 0.012812 -0.000001 -0.000000 47 H 0.002412 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000242 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084303 -0.000000 -0.000000 -0.000000 0.001349 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000835 -0.002260 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014373 -0.000000 0.000197 0.000004 -0.054181 5 N -0.077476 0.000082 0.000000 -0.114703 0.381754 0.256184 6 N -0.067819 -0.000017 -0.000000 0.472342 -0.105608 -0.052461 7 N 6.757177 0.000000 0.000000 0.458744 0.508634 0.006175 8 N 0.000000 6.954302 -0.000000 -0.000000 -0.000001 -0.008061 9 N 0.000000 -0.000000 6.712532 -0.000000 -0.000000 0.000000 10 C 0.458744 -0.000000 -0.000000 4.687437 -0.123591 0.008292 11 C 0.508634 -0.000001 -0.000000 -0.123591 4.690472 -0.035504 12 C 0.006175 -0.008061 0.000000 0.008292 -0.035504 5.011191 13 C -0.000010 -0.000859 -0.000000 0.000407 -0.004991 0.331190 14 C -0.000000 -0.063851 0.000000 0.000010 0.000076 -0.065955 15 C 0.000000 -0.005746 -0.000000 -0.000000 -0.000000 0.005459 16 C -0.000000 0.412894 0.000000 0.000000 -0.000010 -0.008587 17 C -0.000000 -0.104841 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001649 0.000062 0.005029 -0.003226 -0.003478 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000107 0.000004 -0.000001 42 H -0.005456 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537775 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.538073 -0.019680 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019680 0.537982 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563572 -0.026829 -0.026314 47 H -0.000000 -0.000007 0.000000 -0.026829 0.564920 -0.025835 48 H -0.000001 -0.000009 -0.000002 -0.026314 -0.025835 0.562823 Mulliken charges: 1 1 S 0.325210 2 F -0.310093 3 F -0.306234 4 O -0.580417 5 N -0.295817 6 N -0.288222 7 N -0.514587 8 N -0.515314 9 N -0.518505 10 C 0.201912 11 C 0.289021 12 C -0.058675 13 C 0.219757 14 C -0.138837 15 C -0.320537 16 C 0.060580 17 C -0.360836 18 C 0.256761 19 C 0.260038 20 C 0.067605 21 C -0.130703 22 C -0.091710 23 C 0.044915 24 C -0.087254 25 C -0.123045 26 C -0.015365 27 C -0.155281 28 C 0.345578 29 C -0.155624 30 C -0.149313 31 C 0.312862 32 H 0.140939 33 H 0.164302 34 H 0.339658 35 H 0.147372 36 H 0.185506 37 H 0.137821 38 H 0.149629 39 H 0.148742 40 H 0.143750 41 H 0.153190 42 H 0.147732 43 H 0.151310 44 H 0.161140 45 H 0.161624 46 H 0.133466 47 H 0.132887 48 H 0.133063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325210 2 F -0.310093 3 F -0.306234 4 O -0.240760 5 N -0.295817 6 N -0.288222 7 N -0.514587 8 N -0.515314 9 N -0.518505 10 C 0.342851 11 C 0.453323 12 C 0.264089 13 C 0.219757 14 C 0.008534 15 C 0.078879 16 C 0.060580 17 C -0.175330 18 C 0.256761 19 C 0.260038 20 C 0.067605 21 C 0.007118 22 C 0.057919 23 C 0.044915 24 C 0.061489 25 C 0.020705 26 C -0.015365 27 C -0.002090 28 C 0.345578 29 C -0.007892 30 C 0.001997 31 C 0.312862 Electronic spatial extent (au): = 100057.0739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7068 Y= 0.7150 Z= -2.2472 Tot= 10.9634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.1930 YY= -196.9377 ZZ= -222.9906 XY= -86.8248 XZ= -81.5520 YZ= 5.1282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5141 YY= 7.7694 ZZ= -18.2835 XY= -86.8248 XZ= -81.5520 YZ= 5.1282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.2433 YYY= -5154.5822 ZZZ= -3805.1382 XYY= -902.6919 XXY= -1607.1309 XXZ= -1168.7282 XZZ= -918.1762 YZZ= -1423.3726 YYZ= -1073.8346 XYZ= -502.5465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3583.7116 YYYY= -95431.4764 ZZZZ= -57877.0041 XXXY= -1839.7252 XXXZ= -2397.7016 YYYX= -10624.7244 YYYZ= -25730.2643 ZZZX= -11383.5924 ZZZY= -22399.8671 XXYY= -15324.2293 XXZZ= -10411.0327 YYZZ= -20305.2650 XXYZ= -8064.0655 YYXZ= -4430.3230 ZZXY= -4886.5505 N-N= 3.133271625043D+03 E-N=-1.047006214168D+04 KE= 1.783988038264D+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 0.000909800 -0.000647507 0.000644094 2 9 0.001574217 -0.000718946 -0.000938237 3 9 0.002688711 -0.001065914 -0.001688093 4 8 0.003495889 0.000341959 0.000565120 5 7 0.000100890 0.002457198 -0.001863660 6 7 -0.000019908 0.001587951 -0.001326492 7 7 0.003139345 0.000334919 0.000411198 8 7 0.002012780 -0.000097703 -0.000828025 9 7 0.001206612 -0.000730266 0.001068578 10 6 0.003182286 0.000579538 0.000574470 11 6 -0.004528734 -0.003900529 0.001239709 12 6 -0.002818434 -0.001427210 0.000432547 13 6 -0.002408657 0.000572825 -0.000921612 14 6 -0.000052424 0.000519839 0.000077341 15 6 0.000259694 0.000241659 -0.000198158 16 6 -0.001738169 0.000525448 0.000732979 17 6 -0.000217870 0.000003967 -0.000245159 18 6 -0.000257273 0.000386972 -0.000211418 19 6 -0.001763892 0.001133364 -0.001757428 20 6 -0.000389284 0.000104182 -0.000326231 21 6 -0.000864656 0.000524651 0.000916129 22 6 -0.000233919 -0.000048039 0.001530930 23 6 -0.000243114 0.000158424 -0.000131152 24 6 0.001571142 -0.000656722 -0.000840635 25 6 0.000544138 -0.000196085 -0.000317459 26 6 -0.000068908 0.000058731 0.000651726 27 6 0.000670165 0.000205831 -0.000392576 28 6 -0.003174752 0.001073725 0.002152757 29 6 0.000583147 -0.000041305 -0.000487356 30 6 -0.000209165 0.000323318 -0.000090085 31 6 -0.001418367 0.000614342 0.000823514 32 1 0.000430265 0.000097692 0.000091825 33 1 -0.000061936 -0.000097389 0.000331057 34 1 -0.001541019 -0.001471363 0.001013515 35 1 0.000357557 -0.000476841 0.000136322 36 1 -0.000343772 0.000257827 0.000089728 37 1 0.000252833 -0.000378972 0.000086727 38 1 -0.000545427 0.000264693 -0.000155004 39 1 -0.000139626 0.000058855 -0.000461073 40 1 0.000353186 -0.000255146 0.000134869 41 1 -0.000119451 -0.000298541 -0.000488521 42 1 -0.000389022 0.000155848 -0.000058685 43 1 0.000171615 -0.000095780 -0.000218116 44 1 0.000619668 -0.000194478 0.000349424 45 1 -0.000490443 0.000289834 -0.000144794 46 1 -0.000053302 -0.000428866 0.000105245 47 1 0.000219736 0.000417259 0.000061206 48 1 -0.000252150 -0.000063244 -0.000131043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528734 RMS 0.001110230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702086 RMS 0.000707618 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=-7.07482094D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06074680 RMS(Int)= 0.00052218 Iteration 2 RMS(Cart)= 0.00120133 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00052 0.00000 -0.00166 -0.00166 3.27622 R2 3.23835 -0.00092 0.00000 -0.00278 -0.00278 3.23557 R3 2.56660 -0.00195 0.00000 -0.00366 -0.00366 2.56294 R4 2.53121 0.00333 0.00000 0.00581 0.00581 2.53702 R5 2.64683 0.00247 0.00000 0.00542 0.00542 2.65225 R6 1.83137 0.00172 0.00000 0.00320 0.00320 1.83457 R7 2.54717 0.00176 0.00000 0.00287 0.00287 2.55004 R8 2.54392 -0.00304 0.00000 -0.00565 -0.00565 2.53827 R9 2.71738 0.00242 0.00000 0.00607 0.00607 2.72345 R10 2.49112 0.00038 0.00000 0.00066 0.00066 2.49178 R11 2.56333 -0.00011 0.00000 0.00012 0.00012 2.56344 R12 2.48332 0.00470 0.00000 0.00754 0.00754 2.49085 R13 2.45687 0.00054 0.00000 0.00085 0.00085 2.45772 R14 2.60013 0.00025 0.00000 0.00058 0.00058 2.60071 R15 2.18950 0.00177 0.00000 0.00137 0.00137 2.19087 R16 2.03510 0.00045 0.00000 0.00123 0.00123 2.03633 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00014 0.00000 -0.00051 -0.00051 2.92314 R19 2.05484 -0.00065 0.00000 -0.00185 -0.00185 2.05299 R20 2.05564 -0.00030 0.00000 -0.00086 -0.00086 2.05478 R21 2.95115 -0.00085 0.00000 -0.00317 -0.00317 2.94797 R22 2.86662 0.00078 0.00000 0.00254 0.00254 2.86916 R23 2.88938 -0.00004 0.00000 -0.00012 -0.00012 2.88926 R24 2.83258 -0.00019 0.00000 -0.00059 -0.00059 2.83198 R25 2.06074 -0.00059 0.00000 -0.00170 -0.00170 2.05905 R26 2.05591 0.00022 0.00000 0.00063 0.00063 2.05654 R27 2.05753 -0.00040 0.00000 -0.00114 -0.00114 2.05638 R28 2.05704 0.00009 0.00000 0.00027 0.00027 2.05731 R29 2.58322 0.00025 0.00000 0.00047 0.00047 2.58369 R30 2.03334 0.00022 0.00000 0.00059 0.00059 2.03393 R31 2.77040 -0.00030 0.00000 -0.00084 -0.00084 2.76957 R32 2.69879 -0.00097 0.00000 -0.00234 -0.00234 2.69645 R33 2.64111 0.00100 0.00000 0.00217 0.00216 2.64327 R34 2.64014 0.00121 0.00000 0.00261 0.00261 2.64275 R35 2.61006 -0.00022 0.00000 -0.00045 -0.00045 2.60961 R36 2.04337 -0.00034 0.00000 -0.00094 -0.00094 2.04243 R37 2.64153 0.00110 0.00000 0.00240 0.00240 2.64393 R38 2.04157 -0.00006 0.00000 -0.00017 -0.00017 2.04141 R39 2.63946 0.00090 0.00000 0.00197 0.00197 2.64142 R40 2.61238 -0.00041 0.00000 -0.00085 -0.00085 2.61154 R41 2.04165 0.00002 0.00000 0.00007 0.00007 2.04172 R42 2.04076 -0.00008 0.00000 -0.00021 -0.00021 2.04055 R43 2.62798 0.00076 0.00000 0.00164 0.00164 2.62962 R44 2.62573 0.00032 0.00000 0.00071 0.00071 2.62645 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61296 R46 2.03738 -0.00007 0.00000 -0.00019 -0.00019 2.03720 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00005 -0.00005 2.62197 R49 2.04021 0.00007 0.00000 0.00019 0.00019 2.04040 R50 2.60774 0.00050 0.00000 0.00104 0.00104 2.60877 R51 2.04088 -0.00011 0.00000 -0.00030 -0.00030 2.04058 A1 1.56068 0.00014 0.00000 0.00017 0.00017 1.56085 A2 1.86474 -0.00138 0.00000 -0.00857 -0.00857 1.85617 A3 1.91596 -0.00065 0.00000 -0.00342 -0.00342 1.91254 A4 2.11967 0.00146 0.00000 0.00618 0.00618 2.12585 A5 2.24492 -0.00081 0.00000 -0.00286 -0.00286 2.24205 A6 1.78092 0.00239 0.00000 0.00902 0.00903 1.78995 A7 1.78368 0.00098 0.00000 0.00567 0.00567 1.78935 A8 1.95956 -0.00108 0.00000 -0.00393 -0.00392 1.95564 A9 2.01601 -0.00244 0.00000 -0.01011 -0.01011 2.00591 A10 2.11951 0.00124 0.00000 0.00521 0.00521 2.12472 A11 2.14763 0.00119 0.00000 0.00490 0.00490 2.15253 A12 1.92816 -0.00028 0.00000 -0.00116 -0.00116 1.92700 A13 2.13674 -0.00009 0.00000 -0.00088 -0.00088 2.13586 A14 2.21824 0.00037 0.00000 0.00200 0.00200 2.22024 A15 1.97405 -0.00118 0.00000 -0.00507 -0.00507 1.96898 A16 1.88671 0.00007 0.00000 -0.00138 -0.00137 1.88534 A17 1.87851 0.00060 0.00000 0.00398 0.00398 1.88249 A18 1.92570 0.00071 0.00000 0.00408 0.00407 1.92977 A19 1.89643 0.00021 0.00000 0.00127 0.00127 1.89770 A20 1.90079 -0.00040 0.00000 -0.00290 -0.00290 1.89789 A21 1.92038 -0.00031 0.00000 -0.00608 -0.00611 1.91427 A22 1.92719 -0.00043 0.00000 -0.00505 -0.00510 1.92209 A23 1.86251 0.00056 0.00000 0.00751 0.00752 1.87003 A24 1.90328 -0.00006 0.00000 -0.00308 -0.00311 1.90017 A25 1.93791 -0.00020 0.00000 0.00073 0.00074 1.93865 A26 1.91250 0.00044 0.00000 0.00615 0.00615 1.91865 A27 1.93822 0.00052 0.00000 0.00075 0.00073 1.93895 A28 1.91928 -0.00133 0.00000 -0.01049 -0.01048 1.90879 A29 1.87950 0.00042 0.00000 0.00551 0.00552 1.88502 A30 1.91685 0.00046 0.00000 0.00008 0.00006 1.91691 A31 1.91403 -0.00047 0.00000 -0.00041 -0.00042 1.91361 A32 1.89514 0.00040 0.00000 0.00476 0.00477 1.89991 A33 1.91373 0.00042 0.00000 0.00342 0.00342 1.91714 A34 1.93112 -0.00053 0.00000 -0.00463 -0.00462 1.92650 A35 1.92708 0.00019 0.00000 0.00168 0.00167 1.92875 A36 1.90100 -0.00005 0.00000 -0.00127 -0.00126 1.89973 A37 1.89441 -0.00002 0.00000 0.00249 0.00248 1.89689 A38 1.89587 -0.00001 0.00000 -0.00165 -0.00165 1.89422 A39 1.98504 0.00055 0.00000 0.00229 0.00229 1.98732 A40 2.14216 0.00125 0.00000 0.00494 0.00494 2.14710 A41 2.15597 -0.00180 0.00000 -0.00720 -0.00721 2.14876 A42 1.92917 -0.00014 0.00000 -0.00076 -0.00077 1.92840 A43 2.11098 -0.00028 0.00000 -0.00174 -0.00174 2.10924 A44 2.24270 0.00042 0.00000 0.00263 0.00262 2.24532 A45 1.99028 0.00053 0.00000 0.00222 0.00223 1.99250 A46 2.08533 -0.00014 0.00000 -0.00062 -0.00062 2.08471 A47 2.20752 -0.00039 0.00000 -0.00160 -0.00160 2.20592 A48 2.11673 -0.00047 0.00000 -0.00192 -0.00192 2.11482 A49 2.09139 -0.00009 0.00000 -0.00041 -0.00041 2.09098 A50 2.07506 0.00056 0.00000 0.00232 0.00232 2.07739 A51 2.10858 -0.00031 0.00000 -0.00122 -0.00123 2.10736 A52 2.09496 0.00042 0.00000 0.00226 0.00226 2.09721 A53 2.07946 -0.00010 0.00000 -0.00098 -0.00098 2.07849 A54 2.09217 -0.00061 0.00000 -0.00253 -0.00253 2.08964 A55 2.10305 -0.00033 0.00000 -0.00267 -0.00267 2.10038 A56 2.08792 0.00094 0.00000 0.00521 0.00521 2.09313 A57 2.09470 -0.00039 0.00000 -0.00165 -0.00165 2.09304 A58 2.09839 -0.00082 0.00000 -0.00337 -0.00337 2.09501 A59 2.09010 0.00121 0.00000 0.00503 0.00503 2.09513 A60 2.09331 -0.00086 0.00000 -0.00372 -0.00372 2.08959 A61 2.08816 0.00092 0.00000 0.00491 0.00491 2.09306 A62 2.10172 -0.00006 0.00000 -0.00119 -0.00119 2.10053 A63 2.10710 0.00001 0.00000 0.00014 0.00014 2.10724 A64 2.07833 0.00045 0.00000 0.00278 0.00278 2.08111 A65 2.09773 -0.00046 0.00000 -0.00292 -0.00292 2.09481 A66 2.10060 0.00088 0.00000 0.00342 0.00341 2.10402 A67 2.13658 -0.00023 0.00000 -0.00099 -0.00099 2.13558 A68 2.04600 -0.00065 0.00000 -0.00243 -0.00243 2.04357 A69 2.09019 0.00007 0.00000 0.00038 0.00037 2.09056 A70 2.08740 0.00034 0.00000 0.00220 0.00218 2.08959 A71 2.10555 -0.00041 0.00000 -0.00250 -0.00251 2.10304 A72 2.07184 -0.00055 0.00000 -0.00215 -0.00215 2.06969 A73 2.07432 0.00007 0.00000 0.00034 0.00034 2.07466 A74 2.13702 0.00048 0.00000 0.00181 0.00181 2.13883 A75 2.06503 -0.00033 0.00000 -0.00163 -0.00163 2.06339 A76 2.09480 0.00058 0.00000 0.00338 0.00338 2.09817 A77 2.12333 -0.00024 0.00000 -0.00172 -0.00172 2.12160 A78 2.07739 0.00004 0.00000 0.00020 0.00020 2.07760 A79 2.12432 -0.00029 0.00000 -0.00180 -0.00180 2.12252 A80 2.08146 0.00026 0.00000 0.00161 0.00161 2.08307 A81 2.07659 -0.00046 0.00000 -0.00195 -0.00195 2.07463 A82 2.05562 0.00008 0.00000 0.00021 0.00021 2.05583 A83 2.15071 0.00039 0.00000 0.00168 0.00168 2.15240 A84 3.13958 0.00012 0.00000 0.00680 0.00680 3.14638 A85 3.14421 -0.00013 0.00000 -0.00718 -0.00718 3.13703 D1 -0.00065 -0.00002 0.00000 -0.00176 -0.00177 -0.00241 D2 3.13545 0.00007 0.00000 0.00485 0.00488 3.14033 D3 0.00628 0.00002 0.00000 0.00125 0.00125 0.00754 D4 -3.10944 -0.00009 0.00000 -0.00346 -0.00345 -3.11289 D5 1.14841 0.00068 0.00000 0.04336 0.04338 1.19179 D6 -0.95341 0.00123 0.00000 0.05436 0.05434 -0.89907 D7 -3.03071 0.00060 0.00000 0.04531 0.04531 -2.98540 D8 0.00644 0.00002 0.00000 0.00082 0.00082 0.00726 D9 3.07641 -0.00005 0.00000 -0.00081 -0.00081 3.07561 D10 -0.00874 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-0.00076 0.00957 D29 3.14081 0.00000 0.00000 -0.00002 -0.00001 3.14079 D30 1.20655 0.00059 0.00000 0.03859 0.03859 1.24514 D31 -2.96044 -0.00017 0.00000 0.02660 0.02661 -2.93384 D32 -0.85144 0.00022 0.00000 0.03269 0.03269 -0.81875 D33 -2.96093 0.00038 0.00000 0.03626 0.03625 -2.92468 D34 -0.84474 -0.00038 0.00000 0.02427 0.02427 -0.82047 D35 1.26426 0.00000 0.00000 0.03036 0.03036 1.29461 D36 -0.87818 0.00044 0.00000 0.03592 0.03592 -0.84227 D37 1.23800 -0.00032 0.00000 0.02393 0.02394 1.26194 D38 -2.93618 0.00006 0.00000 0.03002 0.03002 -2.90616 D39 -0.96035 -0.00060 0.00000 -0.04827 -0.04826 -1.00862 D40 1.16495 -0.00059 0.00000 -0.05477 -0.05476 1.11019 D41 -3.05618 -0.00060 0.00000 -0.05168 -0.05168 -3.10786 D42 -3.07239 0.00009 0.00000 -0.03560 -0.03561 -3.10800 D43 -0.94709 0.00010 0.00000 -0.04210 -0.04210 -0.98919 D44 1.11497 0.00009 0.00000 -0.03902 -0.03903 1.07594 D45 1.08631 0.00010 0.00000 -0.03840 -0.03840 1.04791 D46 -3.07157 0.00011 0.00000 -0.04490 -0.04490 -3.11647 D47 -1.00951 0.00010 0.00000 -0.04181 -0.04182 -1.05133 D48 0.06410 0.00025 0.00000 0.02939 0.02940 0.09350 D49 -3.07967 0.00021 0.00000 0.02688 0.02689 -3.05278 D50 2.15691 0.00011 0.00000 0.02705 0.02705 2.18395 D51 -0.98687 0.00007 0.00000 0.02454 0.02454 -0.96233 D52 -2.02273 0.00019 0.00000 0.02770 0.02769 -1.99503 D53 1.11669 0.00015 0.00000 0.02520 0.02518 1.14187 D54 1.01117 -0.00033 0.00000 0.00269 0.00269 1.01386 D55 3.10837 -0.00046 0.00000 0.00039 0.00039 3.10875 D56 -1.07535 -0.00069 0.00000 -0.00359 -0.00359 -1.07894 D57 -1.11555 0.00070 0.00000 0.01535 0.01536 -1.10019 D58 0.98165 0.00056 0.00000 0.01305 0.01306 0.99471 D59 3.08112 0.00034 0.00000 0.00907 0.00907 3.09020 D60 3.08635 0.00022 0.00000 0.00972 0.00972 3.09607 D61 -1.09964 0.00008 0.00000 0.00742 0.00742 -1.09222 D62 0.99983 -0.00015 0.00000 0.00344 0.00344 1.00327 D63 2.30278 0.00009 0.00000 0.01980 0.01979 2.32257 D64 -0.84485 0.00020 0.00000 0.02710 0.02708 -0.81777 D65 -1.84243 0.00016 0.00000 0.01388 0.01389 -1.82853 D66 1.29313 0.00027 0.00000 0.02118 0.02118 1.31431 D67 0.25040 0.00011 0.00000 0.01633 0.01634 0.26674 D68 -2.89723 0.00021 0.00000 0.02363 0.02363 -2.87360 D69 -0.01062 -0.00002 0.00000 -0.00059 -0.00059 -0.01121 D70 -3.14018 -0.00002 0.00000 -0.00141 -0.00141 -3.14159 D71 3.10262 0.00009 0.00000 0.00449 0.00449 3.10711 D72 -0.02694 0.00008 0.00000 0.00367 0.00367 -0.02326 D73 2.88011 0.00010 0.00000 0.00812 0.00812 2.88823 D74 -0.26209 0.00012 0.00000 0.00889 0.00889 -0.25320 D75 -0.27411 0.00011 0.00000 0.00899 0.00899 -0.26511 D76 2.86688 0.00013 0.00000 0.00976 0.00976 2.87664 D77 3.13005 0.00005 0.00000 0.00215 0.00215 3.13220 D78 -0.03216 0.00012 0.00000 0.00533 0.00533 -0.02683 D79 -0.01094 0.00003 0.00000 0.00139 0.00139 -0.00955 D80 3.11003 0.00010 0.00000 0.00457 0.00457 3.11461 D81 -3.13320 -0.00006 0.00000 -0.00259 -0.00259 -3.13579 D82 0.00074 -0.00005 0.00000 -0.00225 -0.00225 -0.00152 D83 0.00780 -0.00004 0.00000 -0.00184 -0.00184 0.00596 D84 -3.14145 -0.00004 0.00000 -0.00150 -0.00150 3.14023 D85 0.00616 0.00001 0.00000 0.00033 0.00033 0.00649 D86 3.13793 0.00003 0.00000 0.00113 0.00113 3.13906 D87 -3.11500 -0.00007 0.00000 -0.00286 -0.00286 -3.11785 D88 0.01678 -0.00005 0.00000 -0.00206 -0.00206 0.01472 D89 3.14086 -0.00004 0.00000 -0.00157 -0.00157 3.13930 D90 0.00188 -0.00004 0.00000 -0.00164 -0.00164 0.00023 D91 0.00900 -0.00005 0.00000 -0.00232 -0.00232 0.00668 D92 -3.12998 -0.00005 0.00000 -0.00239 -0.00239 -3.13238 D93 3.13923 0.00002 0.00000 0.00113 0.00113 3.14036 D94 0.00003 0.00005 0.00000 0.00208 0.00208 0.00211 D95 -0.00497 0.00003 0.00000 0.00120 0.00120 -0.00377 D96 3.13901 0.00005 0.00000 0.00215 0.00216 3.14117 D97 0.00007 0.00001 0.00000 0.00055 0.00055 0.00062 D98 -3.13378 0.00000 0.00000 0.00019 0.00019 -3.13360 D99 3.13925 -0.00001 0.00000 -0.00040 -0.00040 3.13885 D100 0.00540 -0.00002 0.00000 -0.00076 -0.00076 0.00464 D101 3.13456 -0.00004 0.00000 -0.00188 -0.00188 3.13268 D102 -0.01707 0.00017 0.00000 0.00681 0.00682 -0.01025 D103 -0.00496 0.00000 0.00000 0.00050 0.00050 -0.00446 D104 3.12660 0.00021 0.00000 0.00919 0.00920 3.13580 D105 0.03258 0.00007 0.00000 0.00341 0.00341 0.03599 D106 -3.13462 0.00001 0.00000 0.00074 0.00074 -3.13388 D107 -3.11112 0.00003 0.00000 0.00098 0.00098 -3.11014 D108 0.00486 -0.00003 0.00000 -0.00169 -0.00168 0.00318 D109 -3.13947 -0.00003 0.00000 -0.00122 -0.00122 -3.14069 D110 -0.00047 0.00003 0.00000 0.00105 0.00105 0.00058 D111 0.01227 -0.00024 0.00000 -0.01003 -0.01002 0.00225 D112 -3.13192 -0.00018 0.00000 -0.00776 -0.00775 -3.13967 D113 -3.13798 0.00002 0.00000 0.00083 0.00083 -3.13715 D114 -0.00493 0.00009 0.00000 0.00366 0.00367 -0.00127 D115 0.00621 -0.00003 0.00000 -0.00144 -0.00144 0.00477 D116 3.13925 0.00003 0.00000 0.00139 0.00140 3.14065 D117 -0.00627 0.00000 0.00000 0.00028 0.00028 -0.00599 D118 3.12993 0.00004 0.00000 0.00171 0.00170 3.13164 D119 -3.13916 -0.00006 0.00000 -0.00263 -0.00262 3.14140 D120 -0.00296 -0.00003 0.00000 -0.00120 -0.00120 -0.00416 D121 3.11709 -0.00004 0.00000 -0.00137 -0.00137 3.11572 D122 0.00082 0.00003 0.00000 0.00130 0.00130 0.00212 D123 -0.01925 -0.00007 0.00000 -0.00275 -0.00275 -0.02200 D124 -3.13552 -0.00000 0.00000 -0.00008 -0.00008 -3.13560 Item Value Threshold Converged? Maximum Force 0.004702 0.000002 NO RMS Force 0.000708 0.000001 NO Maximum Displacement 0.252544 0.000006 NO RMS Displacement 0.060713 0.000004 NO Predicted change in Energy=-3.696595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929418 8.050374 6.702877 2 9 0 -1.681713 11.063290 3.013905 3 9 0 2.347231 9.128222 -0.033797 4 8 0 1.136282 8.317520 4.529913 5 7 0 1.048667 11.285105 5.000409 6 7 0 2.314282 11.080824 5.421634 7 7 0 2.179153 12.985584 4.221481 8 7 0 -0.487084 7.332075 6.500962 9 7 0 3.629465 4.048916 11.986575 10 6 0 2.951436 12.126646 4.932776 11 6 0 0.990408 12.419520 4.283555 12 6 0 0.002467 10.324533 5.244907 13 6 0 0.032733 9.138918 4.251842 14 6 0 -1.291103 8.326293 4.395716 15 6 0 -1.294507 7.111217 3.467704 16 6 0 -1.448403 7.880347 5.817777 17 6 0 -2.179314 7.330020 8.063035 18 6 0 -0.878315 7.017138 7.782281 19 6 0 2.860835 4.551836 11.279188 20 6 0 0.081340 6.389149 8.694778 21 6 0 -0.162750 6.325710 10.070613 22 6 0 0.742468 5.722104 10.921054 23 6 0 1.921287 5.174014 10.403863 24 6 0 2.179802 5.238501 9.031710 25 6 0 1.264716 5.841263 8.189614 26 6 0 0.187340 9.627571 2.822672 27 6 0 1.221560 9.153923 2.021167 28 6 0 1.341144 9.601803 0.718475 29 6 0 0.465538 10.516335 0.163031 30 6 0 -0.566136 11.001043 0.954126 31 6 0 -0.682785 10.549942 2.253623 32 1 0 4.005117 12.277740 5.100410 33 1 0 0.072789 12.781867 3.850548 34 1 0 0.956023 7.898476 5.386877 35 1 0 -2.120237 8.985167 4.139497 36 1 0 -2.730315 7.160604 8.971957 37 1 0 -1.059469 6.765308 10.483882 38 1 0 0.548538 5.678803 11.982888 39 1 0 3.090911 4.814976 8.634426 40 1 0 1.456060 5.887205 7.127883 41 1 0 1.924444 8.441181 2.421314 42 1 0 0.594747 10.841082 -0.858567 43 1 0 -1.275570 11.723534 0.578965 44 1 0 -0.950173 10.843907 5.190297 45 1 0 0.132824 9.938891 6.253176 46 1 0 -0.440898 6.473936 3.690339 47 1 0 -2.207810 6.534869 3.601338 48 1 0 -1.232966 7.425729 2.427261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923712 0.000000 3 F 8.624822 5.409747 0.000000 4 O 4.617689 4.216471 4.790729 0.000000 5 N 5.402504 3.383840 5.628645 3.005928 0.000000 6 N 6.190445 4.665345 5.794434 3.133480 1.349423 7 N 7.524036 4.478810 5.745858 4.793071 2.185487 8 N 2.553766 5.244871 7.345921 2.737052 4.498516 9 N 9.324595 12.566577 13.112315 8.946437 10.384097 10 C 7.371140 5.126292 5.832878 4.238694 2.081657 11 C 6.348826 3.254474 5.595814 4.111979 1.343194 12 C 3.986655 2.891296 5.898627 2.413473 1.441185 13 C 3.995853 2.859200 4.870700 1.403509 2.489698 14 C 2.843097 3.090814 5.788017 2.431107 3.820307 15 C 3.744502 3.996841 5.439767 2.914136 5.026031 16 C 1.733701 4.248206 7.085544 2.920669 4.300678 17 C 1.712191 6.299097 9.448906 4.944823 5.953339 18 C 2.537660 6.305094 8.715039 4.040729 5.446800 19 C 8.167584 11.460745 12.214366 7.918786 9.383173 20 C 3.973915 7.564936 9.424691 4.709311 6.209225 21 C 4.687277 8.634178 10.782076 6.029439 7.195144 22 C 6.057773 9.845198 11.583853 6.909266 8.129870 23 C 6.745376 10.113193 11.169689 6.708290 8.203916 24 C 6.279668 9.222442 9.866174 5.552969 7.354746 25 C 4.968029 7.920793 8.921907 4.420605 6.312933 26 C 5.220892 2.364575 3.615784 2.351892 2.869118 27 C 6.353491 3.613891 2.343218 2.645874 3.667112 28 C 7.513834 4.067261 1.342536 4.027209 4.610207 29 C 7.770217 3.610724 2.346564 4.935012 4.932674 30 C 6.880384 2.343304 3.601549 4.783908 4.365854 31 C 5.575936 1.356249 4.053958 3.670723 3.329147 32 H 8.278062 6.178061 6.247250 4.923315 3.120244 33 H 6.287770 2.594563 5.797443 4.639283 2.124809 34 H 4.105068 4.754440 5.729873 0.970813 3.409868 35 H 2.845967 2.403717 6.115155 3.347102 4.009095 36 H 2.445415 7.199229 10.524096 6.001731 6.860424 37 H 4.409547 8.640624 11.305332 6.533026 7.412239 38 H 6.752707 10.696232 12.630697 7.928121 8.968599 39 H 7.102327 9.664866 9.710574 5.738939 7.696715 40 H 4.908396 7.318626 7.911260 3.571853 5.816309 41 H 6.484172 4.497888 2.584250 2.254480 3.937845 42 H 8.796774 4.497521 2.585601 5.974726 5.893285 43 H 7.330048 2.555348 4.498422 5.746994 5.014325 44 H 3.742878 2.306505 6.411521 3.342459 2.055742 45 H 3.625749 3.879393 6.714671 2.570098 2.054382 46 H 4.213464 4.802016 5.356126 2.567330 5.204079 47 H 3.526615 4.596569 6.378721 3.901673 5.926786 48 H 4.642092 3.711789 4.666165 3.290862 5.169306 6 7 8 9 10 6 N 0.000000 7 N 2.255380 0.000000 8 N 4.802679 6.653346 0.000000 9 N 9.709576 11.927452 7.603753 0.000000 10 C 1.318595 1.356516 6.104961 10.745488 0.000000 11 C 2.199994 1.318103 5.742993 11.677677 2.086360 12 C 2.438791 3.586998 3.282094 9.898917 3.470081 13 C 3.216345 4.405097 2.931455 9.933312 4.231905 14 C 4.651747 5.812230 2.463123 10.006451 5.721036 15 C 5.709551 6.866052 3.146643 10.305064 6.732681 16 C 4.955580 6.463030 1.300568 8.861076 6.178419 17 C 6.421677 8.107970 2.302980 7.739620 7.689652 18 C 5.681450 7.592744 1.376237 6.841527 6.992407 19 C 8.788477 11.018349 6.462951 1.159360 9.882454 20 C 6.140954 8.241611 2.454596 5.376040 7.437001 21 C 7.096463 9.167920 3.722952 4.820331 8.351430 22 C 7.837735 9.985313 4.862203 3.502805 9.041967 23 C 7.737406 9.965389 5.068543 2.586250 8.906913 24 C 6.869023 9.118969 4.230842 3.499694 8.052529 25 C 6.017997 8.223356 2.853571 4.818865 7.277228 26 C 3.659294 4.147316 4.387934 11.267064 4.282306 27 C 4.058345 4.521061 5.129050 11.452879 4.506332 28 C 5.025356 4.941992 6.475434 12.768752 5.169933 29 C 5.602625 5.050216 7.156561 13.843198 5.614558 30 C 5.316183 4.706444 6.650937 13.698542 5.428623 31 C 4.393238 4.242111 5.332247 12.473539 4.782407 32 H 2.096358 2.146557 6.826495 10.736569 1.077578 33 H 3.222755 2.148455 6.085917 12.454288 3.144382 34 H 3.460262 5.360304 1.909071 8.094591 4.697373 35 H 5.069577 5.873228 3.313068 10.908816 6.018310 36 H 7.308959 8.977766 3.341752 7.695279 8.559139 37 H 7.458701 9.402030 4.063558 5.623431 8.697475 38 H 8.680422 10.783663 5.818706 3.485492 9.851531 39 H 7.084210 9.330821 4.867187 3.480487 8.196474 40 H 5.533670 7.704351 2.501298 5.631152 6.781244 41 H 4.015172 4.894597 4.867146 10.662705 4.576550 42 H 6.515766 5.737257 8.224729 14.843877 6.383284 43 H 6.062306 5.176466 7.414625 14.597694 6.081591 44 H 3.281206 3.913829 3.776938 10.645861 4.115129 45 H 2.598890 4.194947 2.690943 8.932534 3.804511 46 H 5.640196 7.039058 2.939071 9.553852 6.708555 47 H 6.665471 7.825710 3.464715 10.515034 7.723893 48 H 5.908380 6.765631 4.142480 11.243957 6.773880 11 12 13 14 15 11 C 0.000000 12 C 2.507827 0.000000 13 C 3.417674 1.546860 0.000000 14 C 4.687470 2.527332 1.560000 0.000000 15 C 5.836482 3.894354 2.547157 1.528930 0.000000 16 C 5.376404 2.899525 2.495980 1.498622 2.477517 17 C 7.087638 4.655010 4.763450 3.902654 4.684851 18 C 6.702160 4.260623 4.218526 3.654190 4.335626 19 C 10.692887 8.826485 8.855680 8.880726 9.210678 20 C 7.526663 5.234030 5.225253 4.911014 5.453131 21 C 8.482589 6.269395 6.466099 6.122088 6.745095 22 C 9.432563 7.344971 7.527066 7.314181 7.850563 23 C 9.530061 7.538206 7.558735 7.506940 7.886977 24 C 8.690608 6.704356 6.532250 6.563085 6.821734 25 C 7.655455 5.510379 5.281889 5.205885 5.518953 26 C 3.251780 2.527282 1.518292 2.520632 2.990648 27 C 3.979441 3.639920 2.527735 3.554846 3.549043 28 C 4.557668 4.775247 3.796167 4.698697 4.550597 29 C 4.569061 5.106534 4.336240 5.079143 5.060973 30 C 3.939543 4.380842 3.834199 4.418643 4.688213 31 C 3.227308 3.077037 2.548693 3.146940 3.697705 32 H 3.126632 4.456132 5.133430 6.645335 7.579229 33 H 1.077411 2.826247 3.665204 4.691434 5.845711 34 H 4.653852 2.610590 1.918193 2.492990 3.060700 35 H 4.635908 2.742572 2.161375 1.089600 2.155186 36 H 7.967502 5.600843 5.816154 4.936815 5.688654 37 H 8.638064 6.422043 6.757607 6.289363 7.028631 38 H 10.242667 8.202523 8.485724 8.243704 8.829326 39 H 9.009511 7.168162 6.874298 7.035485 7.155392 40 H 7.139900 5.034721 4.568491 4.578296 4.739276 41 H 4.490829 3.900473 2.723277 3.775077 3.636672 42 H 5.393462 6.153862 5.415672 6.122752 6.016460 43 H 4.398072 5.036030 4.677811 5.109704 5.442300 44 H 2.659058 1.086395 2.180319 2.661949 4.125393 45 H 3.281520 1.087344 2.157617 2.842217 4.218041 46 H 6.144144 4.176165 2.764370 2.156765 1.088275 47 H 6.732245 4.684890 3.496321 2.163467 1.088190 48 H 5.772968 4.227113 2.804658 2.165458 1.088680 16 17 18 19 20 16 C 0.000000 17 C 2.424515 0.000000 18 C 2.220227 1.367229 0.000000 19 C 7.712038 6.592803 5.682193 0.000000 20 C 3.583423 2.528812 1.465591 4.216692 0.000000 21 C 4.707060 3.017538 2.495309 3.708012 1.398759 22 C 5.958302 4.392092 3.762438 2.446480 2.416267 23 C 6.301686 5.190642 4.255299 1.426902 2.789791 24 C 5.520198 4.930991 3.751893 2.446727 2.416828 25 C 4.140590 3.754165 2.478141 3.708867 1.398480 26 C 3.833940 6.192026 5.705060 10.218773 6.706731 27 C 4.812997 7.169151 6.493517 10.467921 7.313081 28 C 6.062002 8.455601 7.842440 11.804249 8.690780 29 C 6.525929 8.919524 8.491366 12.840625 9.485356 30 C 5.845702 8.161822 7.911552 12.646869 9.033630 31 C 4.518418 6.808580 6.563917 11.401550 7.706138 32 H 7.042199 8.456020 7.662525 9.958728 7.936688 33 H 5.496263 7.248424 7.042388 11.432029 8.020815 34 H 2.442799 4.161165 3.143170 7.039008 3.739698 35 H 2.118634 4.258774 4.322660 9.769375 5.686549 36 H 3.479968 1.076310 2.205859 6.587105 2.928716 37 H 4.813223 2.726435 2.719353 4.571735 2.154956 38 H 6.844207 5.053013 4.633805 2.666827 3.396253 39 H 6.159171 5.867470 4.618487 2.667760 3.396937 40 H 3.758311 4.021463 2.674751 4.581478 2.144053 41 H 4.819397 7.064313 6.214767 9.719349 6.853044 42 H 7.583797 9.980880 9.563301 13.856943 10.552236 43 H 6.499623 8.725309 8.613695 13.529148 9.806287 44 H 3.069960 4.702214 4.622522 9.549269 5.761100 45 H 2.632006 3.927821 3.449233 7.856412 4.308682 46 H 2.742089 4.782828 4.150951 8.496266 5.032328 47 H 2.701779 4.532087 4.413664 9.411321 5.586105 48 H 3.427636 5.715477 5.382282 10.167353 6.487192 21 22 23 24 25 21 C 0.000000 22 C 1.380945 0.000000 23 C 2.404303 1.399108 0.000000 24 C 2.783683 2.422689 1.397782 0.000000 25 C 2.410499 2.783470 2.403999 1.381967 0.000000 26 C 7.972295 9.008031 8.961875 7.860407 6.655894 27 C 8.643418 9.550649 9.305853 8.086808 7.001807 28 C 10.022822 10.931747 10.665301 9.426115 8.364533 29 C 10.775725 11.781188 11.641918 10.461726 9.323144 30 C 10.253379 11.354263 11.377130 10.295360 9.073457 31 C 8.900556 10.023159 10.104861 9.074595 7.823068 32 H 8.803448 9.354205 9.106695 8.266668 7.647301 33 H 8.968090 10.014029 10.209913 9.390757 8.271648 34 H 5.065829 5.950573 5.790042 4.675244 3.490379 35 H 6.788417 8.051843 8.372640 7.514093 6.143735 36 H 2.914873 4.234204 5.256834 5.273263 4.279368 37 H 1.080807 2.127528 3.379871 3.864301 3.394018 38 H 2.140378 1.080267 2.152341 3.400638 3.863707 39 H 3.864099 3.400990 2.151241 1.080430 2.141522 40 H 3.387107 3.863239 3.384838 2.137563 1.079813 41 H 8.206300 9.002001 8.625281 7.349809 6.361453 42 H 11.849446 12.844658 12.677449 11.476886 10.359374 43 H 10.975711 12.126353 12.232936 11.200185 9.948674 44 H 6.697135 7.870164 8.220356 7.481562 6.239237 45 H 5.264529 6.319972 6.567409 5.831298 4.671351 46 H 6.388054 7.365382 7.234717 6.076562 4.853129 47 H 6.788044 7.933661 8.073149 7.100750 5.795843 48 H 7.795911 8.885336 8.868242 7.749174 6.477163 26 27 28 29 30 26 C 0.000000 27 C 1.391534 0.000000 28 C 2.399912 1.382716 0.000000 29 C 2.817976 2.424955 1.382596 0.000000 30 C 2.438363 2.783216 2.377209 1.387489 0.000000 31 C 1.389857 2.372644 2.711445 2.385446 1.380504 32 H 5.175607 5.195013 5.784354 6.325258 6.302220 33 H 3.319523 4.222356 4.640195 4.345650 3.459598 34 H 3.186815 3.602036 4.984338 5.863645 5.620691 35 H 2.733427 3.960229 4.905588 4.984274 4.077447 36 H 7.239636 8.240395 9.521355 9.953471 9.149768 37 H 8.272920 9.084388 10.448532 11.086740 10.440357 38 H 9.981622 10.571911 11.954295 12.771751 12.296435 39 H 8.085066 8.127492 9.414759 10.543368 10.518005 40 H 5.842502 6.066711 7.408911 8.421350 8.267762 41 H 2.141528 1.078038 2.141716 3.396250 3.861156 42 H 3.897450 3.395920 2.140089 1.079731 2.158494 43 H 3.401085 3.862448 3.371705 2.159117 1.079831 44 H 2.894660 4.197125 5.175920 5.233063 4.256445 45 H 3.445032 4.439754 5.675084 6.126500 5.449462 46 H 3.330607 3.568225 4.668105 5.441003 5.291243 47 H 3.988467 4.595320 5.505639 5.900916 5.445139 48 H 2.649855 3.029235 3.779060 4.190883 3.923986 31 32 33 34 35 31 C 0.000000 32 H 5.750296 0.000000 33 H 2.846498 4.156862 0.000000 34 H 4.419643 5.343875 5.194990 0.000000 35 H 2.841005 7.020282 4.394063 3.492883 0.000000 36 H 7.798461 9.302688 8.104617 5.194838 5.201336 37 H 9.066559 9.220559 9.026744 5.596940 6.804720 38 H 10.950011 10.142111 10.808090 6.971395 8.920381 39 H 9.372581 8.307701 9.770665 4.961078 8.046798 40 H 7.076312 7.172676 7.758268 2.706723 5.596224 41 H 3.357475 5.121127 4.930811 3.166533 4.428038 42 H 3.376771 7.014558 5.120045 6.913395 5.982993 43 H 2.129129 6.973970 3.693426 6.536596 4.570503 44 H 2.963438 5.159347 2.568476 3.513943 2.434779 45 H 4.127351 4.668377 3.722732 2.364619 3.233189 46 H 4.328567 7.445770 6.330840 2.618958 3.054212 47 H 4.501427 8.592337 6.654940 3.880388 2.510228 48 H 3.177036 7.623992 5.693765 3.711399 2.480091 36 37 38 39 40 36 H 0.000000 37 H 2.287772 0.000000 38 H 4.691729 2.452183 0.000000 39 H 6.285108 4.944688 4.292093 0.000000 40 H 4.748462 4.285053 4.943491 2.468215 0.000000 41 H 8.137418 8.758840 10.047265 7.287850 5.375310 42 H 11.010956 12.165505 13.840312 11.517887 9.437486 43 H 9.663277 11.078721 13.035167 11.475399 9.187647 44 H 5.571048 6.683483 8.663932 8.033704 5.840642 45 H 4.827858 5.421445 7.151977 6.377706 4.351118 46 H 5.797278 6.827866 8.389135 6.298398 3.969812 47 H 5.432136 6.981490 8.864575 7.507760 5.126396 48 H 6.719031 8.085505 9.876007 8.002552 5.629721 41 42 43 44 45 41 H 0.000000 42 H 4.276125 0.000000 43 H 4.940464 2.518592 0.000000 44 H 4.658732 6.243040 4.705742 0.000000 45 H 4.487338 7.183607 6.112707 1.766818 0.000000 46 H 3.327960 6.390389 6.159188 4.648214 4.347782 47 H 4.701277 6.803569 6.076680 4.761749 4.908989 48 H 3.316688 5.079552 4.678583 4.404348 4.776922 46 47 48 46 H 0.000000 47 H 1.770202 0.000000 48 H 1.768798 1.767034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369468 0.0709879 0.0661664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.3530278998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.3131198675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.026948 -0.015334 0.017756 Rot= 1.000000 0.000469 0.000137 -0.000502 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3566 3317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 1386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55944205 A.U. after 10 cycles NFock= 10 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 0.000980052 -0.000471070 -0.000428530 2 9 -0.000251995 -0.000802643 -0.000068002 3 9 0.000799336 -0.000396983 -0.000493121 4 8 0.002864663 0.002500165 -0.003632194 5 7 0.002457091 0.001710465 0.000095602 6 7 0.000208573 -0.001793185 0.001057298 7 7 0.000565926 0.001384966 -0.000487053 8 7 -0.001241608 -0.000865450 0.001982903 9 7 -0.000127047 -0.000176155 0.000206215 10 6 -0.002820773 -0.000231760 -0.000780429 11 6 -0.000189267 -0.000428308 0.000580433 12 6 -0.000640727 -0.000197262 0.000072807 13 6 -0.000109789 0.000025664 -0.000273093 14 6 0.000909736 -0.000193641 -0.000677677 15 6 -0.000309797 -0.000059406 -0.000170662 16 6 -0.002374934 0.001532724 -0.000186903 17 6 0.000419195 -0.000037997 -0.000171665 18 6 0.000075305 -0.000257257 0.000905390 19 6 0.000437120 0.000256723 -0.000340332 20 6 0.000145519 -0.000094473 -0.000023571 21 6 -0.000117615 0.000058105 -0.000224046 22 6 0.000383927 -0.000213715 0.000080529 23 6 -0.000561713 0.000046709 0.000148670 24 6 0.000349144 -0.000217063 0.000207145 25 6 -0.000388152 0.000343371 0.000085450 26 6 0.000140017 -0.000301591 0.000326190 27 6 -0.000191741 -0.000191578 0.000111764 28 6 -0.001176628 0.000599510 0.000902443 29 6 0.000447424 -0.000264264 -0.000347278 30 6 -0.000057858 -0.000027833 0.000213746 31 6 -0.000206806 0.000117429 0.000091129 32 1 -0.000214311 -0.000119873 -0.000015089 33 1 0.000329811 0.000209519 0.000041924 34 1 -0.000750623 -0.001887395 0.001327994 35 1 -0.000056728 0.000267720 -0.000261894 36 1 -0.000025409 0.000101078 -0.000115185 37 1 0.000037400 -0.000084639 -0.000023059 38 1 -0.000001205 -0.000000764 -0.000085587 39 1 -0.000096062 0.000019994 0.000038609 40 1 0.000076025 -0.000119655 -0.000002987 41 1 0.000045755 -0.000139198 0.000050002 42 1 -0.000112647 0.000053110 0.000052825 43 1 0.000028722 0.000000959 -0.000032045 44 1 0.000501984 0.000505791 0.000087471 45 1 -0.000035200 0.000033382 -0.000034668 46 1 0.000073327 0.000014470 0.000069263 47 1 -0.000071890 -0.000153742 -0.000005329 48 1 -0.000145527 -0.000054954 0.000144598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003632194 RMS 0.000768430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829301 RMS 0.000641515 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= -1.06D-04 DEPred=-3.70D-04 R= 2.87D-01 Trust test= 2.87D-01 RLast= 2.13D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00635 0.00783 Eigenvalues --- 0.01007 0.01213 0.01321 0.01377 0.01538 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02294 Eigenvalues --- 0.02298 0.02310 0.02317 0.02332 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04237 0.04464 Eigenvalues --- 0.04739 0.05147 0.05421 0.05635 0.05690 Eigenvalues --- 0.05828 0.06662 0.07150 0.09557 0.12750 Eigenvalues --- 0.15326 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16306 Eigenvalues --- 0.17100 0.17493 0.18430 0.21984 0.22136 Eigenvalues --- 0.22368 0.22826 0.23346 0.23491 0.23622 Eigenvalues --- 0.23805 0.24272 0.24545 0.24779 0.24965 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26446 0.27702 0.29496 0.29842 Eigenvalues --- 0.31071 0.31560 0.33365 0.34513 0.34900 Eigenvalues --- 0.34973 0.35028 0.35059 0.35087 0.35565 Eigenvalues --- 0.35828 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36259 0.36296 0.36462 Eigenvalues --- 0.36685 0.39080 0.41242 0.42160 0.42923 Eigenvalues --- 0.43577 0.43801 0.44543 0.46073 0.46116 Eigenvalues --- 0.47192 0.47308 0.47453 0.47814 0.47934 Eigenvalues --- 0.48459 0.48811 0.48923 0.49685 0.52004 Eigenvalues --- 0.52603 0.53717 0.54552 0.56452 0.59297 Eigenvalues --- 0.62330 0.64743 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.65938519D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55026 0.44974 Iteration 1 RMS(Cart)= 0.11010352 RMS(Int)= 0.00189063 Iteration 2 RMS(Cart)= 0.00385013 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27622 -0.00087 0.00075 -0.00383 -0.00308 3.27314 R2 3.23557 0.00013 0.00125 -0.00382 -0.00257 3.23300 R3 2.56294 -0.00016 0.00165 -0.00534 -0.00370 2.55924 R4 2.53702 0.00102 -0.00261 0.00923 0.00662 2.54364 R5 2.65225 0.00085 -0.00244 0.00873 0.00629 2.65854 R6 1.83457 0.00213 -0.00144 0.00681 0.00537 1.83994 R7 2.55004 -0.00112 -0.00129 0.00289 0.00160 2.55164 R8 2.53827 0.00006 0.00254 -0.00791 -0.00537 2.53290 R9 2.72345 0.00065 -0.00273 0.00950 0.00677 2.73022 R10 2.49178 0.00004 -0.00030 0.00095 0.00065 2.49243 R11 2.56344 -0.00012 -0.00005 0.00003 -0.00002 2.56342 R12 2.49085 -0.00056 -0.00339 0.01017 0.00678 2.49763 R13 2.45772 0.00143 -0.00038 0.00249 0.00211 2.45983 R14 2.60071 0.00029 -0.00026 0.00118 0.00092 2.60163 R15 2.19087 0.00012 -0.00062 0.00200 0.00138 2.19225 R16 2.03633 -0.00023 -0.00055 0.00137 0.00082 2.03715 R17 2.03601 -0.00023 0.00014 -0.00081 -0.00067 2.03534 R18 2.92314 0.00122 0.00023 0.00178 0.00201 2.92515 R19 2.05299 -0.00020 0.00083 -0.00294 -0.00211 2.05088 R20 2.05478 -0.00005 0.00038 -0.00129 -0.00090 2.05388 R21 2.94797 0.00166 0.00143 -0.00090 0.00052 2.94850 R22 2.86916 -0.00125 -0.00114 0.00125 0.00011 2.86926 R23 2.88926 0.00018 0.00005 0.00018 0.00024 2.88950 R24 2.83198 0.00222 0.00027 0.00307 0.00334 2.83533 R25 2.05905 0.00027 0.00076 -0.00196 -0.00119 2.05785 R26 2.05654 0.00006 -0.00029 0.00100 0.00072 2.05726 R27 2.05638 0.00014 0.00051 -0.00138 -0.00087 2.05551 R28 2.05731 -0.00016 -0.00012 0.00011 -0.00001 2.05730 R29 2.58369 -0.00059 -0.00021 -0.00006 -0.00027 2.58341 R30 2.03393 -0.00010 -0.00027 0.00068 0.00041 2.03434 R31 2.76957 0.00021 0.00038 -0.00084 -0.00047 2.76910 R32 2.69645 0.00009 0.00105 -0.00318 -0.00213 2.69433 R33 2.64327 -0.00007 -0.00097 0.00297 0.00200 2.64527 R34 2.64275 -0.00014 -0.00117 0.00351 0.00234 2.64509 R35 2.60961 0.00026 0.00020 -0.00033 -0.00013 2.60948 R36 2.04243 -0.00007 0.00042 -0.00145 -0.00103 2.04140 R37 2.64393 -0.00030 -0.00108 0.00301 0.00193 2.64586 R38 2.04141 -0.00008 0.00007 -0.00037 -0.00029 2.04111 R39 2.64142 -0.00016 -0.00088 0.00257 0.00169 2.64311 R40 2.61154 0.00028 0.00038 -0.00087 -0.00049 2.61105 R41 2.04172 -0.00010 -0.00003 -0.00007 -0.00010 2.04162 R42 2.04055 0.00001 0.00009 -0.00028 -0.00018 2.04037 R43 2.62962 -0.00045 -0.00074 0.00173 0.00100 2.63062 R44 2.62645 -0.00036 -0.00032 0.00055 0.00023 2.62667 R45 2.61296 -0.00026 0.00004 -0.00044 -0.00040 2.61256 R46 2.03720 0.00014 0.00008 -0.00004 0.00004 2.03724 R47 2.61273 -0.00012 0.00002 -0.00016 -0.00015 2.61258 R48 2.62197 0.00027 0.00002 0.00028 0.00030 2.62227 R49 2.04040 -0.00005 -0.00008 0.00019 0.00010 2.04050 R50 2.60877 -0.00004 -0.00047 0.00142 0.00095 2.60973 R51 2.04058 -0.00001 0.00013 -0.00044 -0.00030 2.04028 A1 1.56085 0.00098 -0.00008 0.00234 0.00226 1.56311 A2 1.85617 0.00034 0.00386 -0.01086 -0.00701 1.84916 A3 1.91254 0.00113 0.00154 -0.00228 -0.00074 1.91179 A4 2.12585 -0.00081 -0.00278 0.00696 0.00418 2.13003 A5 2.24205 -0.00032 0.00129 -0.00468 -0.00339 2.23866 A6 1.78995 -0.00184 -0.00406 0.00824 0.00418 1.79413 A7 1.78935 -0.00147 -0.00255 0.00452 0.00198 1.79133 A8 1.95564 0.00128 0.00176 -0.00226 -0.00050 1.95514 A9 2.00591 0.00199 0.00454 -0.00927 -0.00473 2.00118 A10 2.12472 -0.00108 -0.00234 0.00454 0.00220 2.12692 A11 2.15253 -0.00091 -0.00220 0.00472 0.00252 2.15505 A12 1.92700 0.00019 0.00052 -0.00120 -0.00067 1.92633 A13 2.13586 0.00022 0.00040 -0.00035 0.00004 2.13590 A14 2.22024 -0.00041 -0.00090 0.00146 0.00055 2.22080 A15 1.96898 0.00115 0.00228 -0.00403 -0.00175 1.96723 A16 1.88534 -0.00079 0.00062 -0.00346 -0.00285 1.88250 A17 1.88249 -0.00037 -0.00179 0.00290 0.00110 1.88359 A18 1.92977 0.00048 -0.00183 0.01001 0.00818 1.93795 A19 1.89770 -0.00064 -0.00057 -0.00133 -0.00190 1.89580 A20 1.89789 0.00013 0.00131 -0.00435 -0.00304 1.89485 A21 1.91427 -0.00027 0.00275 -0.00677 -0.00400 1.91027 A22 1.92209 0.00212 0.00229 0.00345 0.00576 1.92784 A23 1.87003 -0.00135 -0.00338 0.00286 -0.00053 1.86950 A24 1.90017 -0.00084 0.00140 -0.00515 -0.00374 1.89643 A25 1.93865 0.00160 -0.00033 0.00391 0.00357 1.94222 A26 1.91865 -0.00120 -0.00277 0.00187 -0.00090 1.91775 A27 1.93895 -0.00055 -0.00033 0.00401 0.00367 1.94262 A28 1.90879 0.00267 0.00471 -0.00036 0.00434 1.91313 A29 1.88502 -0.00095 -0.00248 -0.00005 -0.00253 1.88248 A30 1.91691 -0.00072 -0.00003 0.00268 0.00264 1.91954 A31 1.91361 0.00062 0.00019 -0.00337 -0.00317 1.91044 A32 1.89991 -0.00108 -0.00215 -0.00311 -0.00525 1.89465 A33 1.91714 -0.00013 -0.00154 0.00432 0.00278 1.91992 A34 1.92650 0.00012 0.00208 -0.00612 -0.00404 1.92246 A35 1.92875 0.00003 -0.00075 0.00250 0.00174 1.93049 A36 1.89973 -0.00001 0.00057 -0.00192 -0.00135 1.89838 A37 1.89689 0.00007 -0.00112 0.00381 0.00268 1.89957 A38 1.89422 -0.00008 0.00074 -0.00258 -0.00184 1.89238 A39 1.98732 -0.00160 -0.00103 -0.00018 -0.00122 1.98611 A40 2.14710 -0.00123 -0.00222 0.00401 0.00179 2.14888 A41 2.14876 0.00283 0.00324 -0.00382 -0.00058 2.14818 A42 1.92840 0.00008 0.00035 -0.00124 -0.00089 1.92750 A43 2.10924 -0.00015 0.00078 -0.00280 -0.00202 2.10722 A44 2.24532 0.00007 -0.00118 0.00415 0.00297 2.24829 A45 1.99250 -0.00074 -0.00100 0.00135 0.00035 1.99285 A46 2.08471 0.00032 0.00028 -0.00009 0.00019 2.08489 A47 2.20592 0.00042 0.00072 -0.00126 -0.00054 2.20538 A48 2.11482 0.00005 0.00086 -0.00258 -0.00172 2.11309 A49 2.09098 0.00012 0.00018 -0.00031 -0.00013 2.09085 A50 2.07739 -0.00017 -0.00104 0.00290 0.00185 2.07924 A51 2.10736 0.00007 0.00055 -0.00155 -0.00100 2.10636 A52 2.09721 -0.00002 -0.00101 0.00314 0.00212 2.09934 A53 2.07849 -0.00005 0.00044 -0.00152 -0.00108 2.07740 A54 2.08964 0.00003 0.00114 -0.00352 -0.00238 2.08726 A55 2.10038 -0.00003 0.00120 -0.00383 -0.00263 2.09775 A56 2.09313 -0.00000 -0.00234 0.00736 0.00502 2.09815 A57 2.09304 0.00015 0.00074 -0.00196 -0.00122 2.09182 A58 2.09501 -0.00014 0.00152 -0.00507 -0.00355 2.09146 A59 2.09513 -0.00001 -0.00226 0.00703 0.00477 2.09990 A60 2.08959 -0.00001 0.00167 -0.00530 -0.00362 2.08597 A61 2.09306 0.00000 -0.00221 0.00693 0.00472 2.09778 A62 2.10053 0.00001 0.00053 -0.00163 -0.00110 2.09943 A63 2.10724 0.00009 -0.00006 0.00045 0.00039 2.10762 A64 2.08111 0.00008 -0.00125 0.00424 0.00299 2.08410 A65 2.09481 -0.00017 0.00131 -0.00469 -0.00337 2.09144 A66 2.10402 -0.00022 -0.00154 0.00434 0.00278 2.10680 A67 2.13558 -0.00018 0.00045 -0.00178 -0.00136 2.13423 A68 2.04357 0.00040 0.00109 -0.00260 -0.00153 2.04205 A69 2.09056 -0.00021 -0.00017 -0.00008 -0.00025 2.09031 A70 2.08959 0.00008 -0.00098 0.00328 0.00230 2.09189 A71 2.10304 0.00012 0.00113 -0.00319 -0.00206 2.10098 A72 2.06969 -0.00021 0.00097 -0.00353 -0.00256 2.06713 A73 2.07466 0.00003 -0.00015 0.00052 0.00037 2.07503 A74 2.13883 0.00018 -0.00081 0.00301 0.00220 2.14102 A75 2.06339 -0.00014 0.00073 -0.00254 -0.00181 2.06158 A76 2.09817 0.00020 -0.00152 0.00534 0.00382 2.10200 A77 2.12160 -0.00006 0.00078 -0.00277 -0.00200 2.11961 A78 2.07760 -0.00006 -0.00009 0.00021 0.00012 2.07772 A79 2.12252 -0.00001 0.00081 -0.00265 -0.00184 2.12067 A80 2.08307 0.00007 -0.00072 0.00246 0.00173 2.08480 A81 2.07463 -0.00032 0.00088 -0.00342 -0.00255 2.07208 A82 2.05583 0.00050 -0.00009 0.00152 0.00141 2.05724 A83 2.15240 -0.00017 -0.00076 0.00204 0.00128 2.15368 A84 3.14638 -0.00044 -0.00306 -0.00472 -0.00777 3.13860 A85 3.13703 0.00033 0.00323 0.00068 0.00391 3.14094 D1 -0.00241 0.00012 0.00079 0.00263 0.00342 0.00101 D2 3.14033 -0.00020 -0.00220 -0.00130 -0.00351 3.13682 D3 0.00754 -0.00009 -0.00056 -0.00171 -0.00228 0.00526 D4 -3.11289 -0.00004 0.00155 -0.00658 -0.00503 -3.11792 D5 1.19179 0.00039 -0.01951 0.08332 0.06380 1.25559 D6 -0.89907 0.00029 -0.02444 0.09178 0.06736 -0.83171 D7 -2.98540 0.00135 -0.02038 0.08589 0.06551 -2.91989 D8 0.00726 -0.00008 -0.00037 -0.00119 -0.00156 0.00570 D9 3.07561 -0.00004 0.00036 -0.00158 -0.00122 3.07439 D10 -0.00822 0.00000 -0.00023 0.00149 0.00126 -0.00696 D11 -3.13681 0.00007 -0.00193 0.00816 0.00623 -3.13059 D12 -3.07030 -0.00002 -0.00082 0.00128 0.00047 -3.06983 D13 0.08429 0.00005 -0.00251 0.00794 0.00544 0.08973 D14 -1.39330 0.00060 -0.00802 0.03849 0.03047 -1.36283 D15 2.75144 -0.00020 -0.00763 0.03089 0.02326 2.77470 D16 0.70288 0.00026 -0.00854 0.03630 0.02776 0.73064 D17 1.66012 0.00071 -0.00718 0.03828 0.03110 1.69122 D18 -0.47832 -0.00009 -0.00679 0.03067 0.02389 -0.45443 D19 -2.52689 0.00037 -0.00770 0.03608 0.02839 -2.49850 D20 -0.00422 0.00013 0.00084 0.00061 0.00145 -0.00277 D21 3.12979 0.00003 0.00049 -0.00067 -0.00018 3.12961 D22 -0.00048 -0.00012 -0.00098 0.00023 -0.00074 -0.00122 D23 -3.13435 -0.00002 -0.00061 0.00154 0.00093 -3.13343 D24 0.00519 0.00006 0.00067 -0.00100 -0.00032 0.00486 D25 3.13299 -0.00001 0.00248 -0.00808 -0.00560 3.12739 D26 -0.00345 -0.00012 -0.00079 -0.00276 -0.00355 -0.00700 D27 3.13699 0.00020 0.00222 0.00117 0.00338 3.14037 D28 0.00957 0.00004 0.00034 0.00141 0.00175 0.01132 D29 3.14079 0.00001 0.00001 0.00127 0.00127 -3.14112 D30 1.24514 -0.00113 -0.01736 0.01611 -0.00125 1.24390 D31 -2.93384 0.00077 -0.01197 0.01303 0.00107 -2.93277 D32 -0.81875 -0.00027 -0.01470 0.01445 -0.00026 -0.81901 D33 -2.92468 -0.00101 -0.01630 0.01606 -0.00025 -2.92493 D34 -0.82047 0.00089 -0.01092 0.01298 0.00207 -0.81841 D35 1.29461 -0.00014 -0.01365 0.01439 0.00074 1.29535 D36 -0.84227 -0.00096 -0.01615 0.01591 -0.00025 -0.84252 D37 1.26194 0.00094 -0.01076 0.01283 0.00206 1.26400 D38 -2.90616 -0.00010 -0.01350 0.01424 0.00074 -2.90542 D39 -1.00862 0.00091 0.02170 0.05683 0.07852 -0.93010 D40 1.11019 0.00143 0.02463 0.06254 0.08716 1.19735 D41 -3.10786 0.00108 0.02324 0.05859 0.08182 -3.02603 D42 -3.10800 0.00048 0.01601 0.06625 0.08227 -3.02573 D43 -0.98919 0.00100 0.01894 0.07197 0.09091 -0.89829 D44 1.07594 0.00066 0.01755 0.06801 0.08557 1.16152 D45 1.04791 -0.00020 0.01727 0.06354 0.08081 1.12872 D46 -3.11647 0.00032 0.02019 0.06926 0.08945 -3.02702 D47 -1.05133 -0.00002 0.01881 0.06530 0.08412 -0.96722 D48 0.09350 0.00011 -0.01322 0.00164 -0.01159 0.08191 D49 -3.05278 -0.00017 -0.01209 -0.01175 -0.02385 -3.07663 D50 2.18395 -0.00014 -0.01216 -0.00258 -0.01474 2.16922 D51 -0.96233 -0.00042 -0.01103 -0.01596 -0.02699 -0.98932 D52 -1.99503 -0.00096 -0.01245 -0.00526 -0.01770 -2.01273 D53 1.14187 -0.00123 -0.01132 -0.01864 -0.02996 1.11191 D54 1.01386 0.00119 -0.00121 0.00831 0.00711 1.02096 D55 3.10875 0.00116 -0.00017 0.00482 0.00465 3.11341 D56 -1.07894 0.00116 0.00162 -0.00075 0.00087 -1.07807 D57 -1.10019 -0.00132 -0.00691 0.00434 -0.00257 -1.10276 D58 0.99471 -0.00135 -0.00587 0.00085 -0.00502 0.98968 D59 3.09020 -0.00135 -0.00408 -0.00471 -0.00880 3.08140 D60 3.09607 0.00006 -0.00437 0.00859 0.00422 3.10029 D61 -1.09222 0.00004 -0.00334 0.00510 0.00176 -1.09046 D62 1.00327 0.00004 -0.00155 -0.00047 -0.00202 1.00126 D63 2.32257 -0.00017 -0.00890 0.02158 0.01268 2.33525 D64 -0.81777 -0.00051 -0.01218 0.01730 0.00511 -0.81266 D65 -1.82853 0.00041 -0.00625 0.02805 0.02180 -1.80673 D66 1.31431 0.00007 -0.00953 0.02376 0.01424 1.32855 D67 0.26674 0.00007 -0.00735 0.02364 0.01630 0.28304 D68 -2.87360 -0.00027 -0.01063 0.01936 0.00873 -2.86487 D69 -0.01121 0.00005 0.00027 0.00057 0.00084 -0.01037 D70 -3.14159 0.00009 0.00063 0.00072 0.00135 -3.14023 D71 3.10711 0.00000 -0.00202 0.00581 0.00379 3.11091 D72 -0.02326 0.00003 -0.00165 0.00595 0.00430 -0.01896 D73 2.88823 0.00010 -0.00365 0.01489 0.01124 2.89947 D74 -0.25320 0.00009 -0.00400 0.01565 0.01165 -0.24155 D75 -0.26511 0.00006 -0.00404 0.01475 0.01070 -0.25441 D76 2.87664 0.00005 -0.00439 0.01551 0.01112 2.88776 D77 3.13220 0.00001 -0.00097 0.00329 0.00232 3.13452 D78 -0.02683 0.00003 -0.00240 0.00800 0.00560 -0.02123 D79 -0.00955 0.00002 -0.00063 0.00254 0.00191 -0.00764 D80 3.11461 0.00004 -0.00206 0.00725 0.00519 3.11980 D81 -3.13579 -0.00001 0.00116 -0.00378 -0.00262 -3.13841 D82 -0.00152 -0.00003 0.00101 -0.00395 -0.00294 -0.00445 D83 0.00596 -0.00002 0.00083 -0.00304 -0.00221 0.00375 D84 3.14023 -0.00004 0.00068 -0.00321 -0.00253 3.13770 D85 0.00649 -0.00001 -0.00015 0.00029 0.00014 0.00662 D86 3.13906 -0.00001 -0.00051 0.00140 0.00089 3.13996 D87 -3.11785 -0.00002 0.00129 -0.00442 -0.00313 -3.12099 D88 0.01472 -0.00002 0.00093 -0.00330 -0.00238 0.01235 D89 3.13930 -0.00003 0.00071 -0.00285 -0.00214 3.13716 D90 0.00023 -0.00002 0.00074 -0.00268 -0.00194 -0.00170 D91 0.00668 -0.00003 0.00104 -0.00390 -0.00286 0.00382 D92 -3.13238 -0.00002 0.00108 -0.00373 -0.00266 -3.13504 D93 3.14036 0.00003 -0.00051 0.00235 0.00184 -3.14098 D94 0.00211 0.00003 -0.00093 0.00370 0.00276 0.00487 D95 -0.00377 0.00002 -0.00054 0.00219 0.00165 -0.00212 D96 3.14117 0.00002 -0.00097 0.00354 0.00257 -3.13945 D97 0.00062 -0.00000 -0.00025 0.00069 0.00044 0.00106 D98 -3.13360 0.00002 -0.00008 0.00082 0.00074 -3.13286 D99 3.13885 -0.00000 0.00018 -0.00065 -0.00047 3.13839 D100 0.00464 0.00002 0.00034 -0.00051 -0.00017 0.00447 D101 3.13268 -0.00003 0.00085 -0.00486 -0.00403 3.12865 D102 -0.01025 -0.00011 -0.00307 0.00507 0.00200 -0.00825 D103 -0.00446 0.00023 -0.00022 0.00783 0.00760 0.00314 D104 3.13580 0.00016 -0.00414 0.01776 0.01363 -3.13376 D105 0.03599 -0.00034 -0.00153 -0.00172 -0.00326 0.03273 D106 -3.13388 0.00008 -0.00033 0.00448 0.00413 -3.12976 D107 -3.11014 -0.00061 -0.00044 -0.01465 -0.01508 -3.12521 D108 0.00318 -0.00019 0.00076 -0.00845 -0.00769 -0.00452 D109 -3.14069 -0.00009 0.00055 -0.00422 -0.00367 3.13883 D110 0.00058 -0.00012 -0.00047 -0.00206 -0.00254 -0.00196 D111 0.00225 -0.00001 0.00451 -0.01423 -0.00973 -0.00748 D112 -3.13967 -0.00005 0.00349 -0.01208 -0.00860 3.13492 D113 -3.13715 -0.00009 -0.00037 -0.00147 -0.00185 -3.13899 D114 -0.00127 0.00002 -0.00165 0.00559 0.00395 0.00268 D115 0.00477 -0.00005 0.00065 -0.00363 -0.00298 0.00179 D116 3.14065 0.00006 -0.00063 0.00343 0.00281 -3.13972 D117 -0.00599 0.00010 -0.00013 0.00320 0.00308 -0.00291 D118 3.13164 0.00019 -0.00077 0.00755 0.00678 3.13842 D119 3.14140 -0.00001 0.00118 -0.00399 -0.00280 3.13860 D120 -0.00416 0.00008 0.00054 0.00036 0.00090 -0.00326 D121 3.11572 0.00043 0.00061 0.00899 0.00961 3.12533 D122 0.00212 0.00003 -0.00059 0.00293 0.00234 0.00446 D123 -0.02200 0.00034 0.00124 0.00475 0.00599 -0.01601 D124 -3.13560 -0.00006 0.00004 -0.00131 -0.00127 -3.13687 Item Value Threshold Converged? Maximum Force 0.002829 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.396402 0.000006 NO RMS Displacement 0.110715 0.000004 NO Predicted change in Energy=-4.712166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924183 8.017167 6.631863 2 9 0 -1.713373 11.017157 3.106102 3 9 0 2.252628 9.316179 -0.156364 4 8 0 1.187608 8.241707 4.393178 5 7 0 1.128415 11.178056 5.026915 6 7 0 2.415453 10.937289 5.356753 7 7 0 2.230889 12.926333 4.316429 8 7 0 -0.473394 7.320144 6.484893 9 7 0 3.571881 4.191118 12.108670 10 6 0 3.036842 12.012692 4.912922 11 6 0 1.038994 12.362070 4.405092 12 6 0 0.083734 10.206823 5.256497 13 6 0 0.073590 9.078207 4.197162 14 6 0 -1.250657 8.266485 4.345285 15 6 0 -1.252509 7.036035 3.437538 16 6 0 -1.428119 7.848838 5.775406 17 6 0 -2.192597 7.331371 8.018010 18 6 0 -0.884307 7.025598 7.765424 19 6 0 2.815815 4.671581 11.371562 20 6 0 0.064298 6.423375 8.706014 21 6 0 -0.211709 6.372669 10.077413 22 6 0 0.684218 5.795822 10.955697 23 6 0 1.884314 5.263611 10.468988 24 6 0 2.175346 5.312837 9.101812 25 6 0 1.268306 5.888709 8.233036 26 6 0 0.179500 9.641243 2.791047 27 6 0 1.191901 9.222826 1.932089 28 6 0 1.260868 9.736956 0.650590 29 6 0 0.354954 10.663295 0.168339 30 6 0 -0.659137 11.088341 1.014815 31 6 0 -0.725671 10.571499 2.293734 32 1 0 4.100276 12.144659 5.030413 33 1 0 0.100706 12.763066 4.060315 34 1 0 1.002653 7.735438 5.204032 35 1 0 -2.076236 8.921286 4.070499 36 1 0 -2.759398 7.177922 8.920287 37 1 0 -1.126046 6.797665 10.465144 38 1 0 0.463838 5.762367 12.012557 39 1 0 3.101073 4.899795 8.728129 40 1 0 1.484167 5.922166 7.175648 41 1 0 1.914807 8.496993 2.267927 42 1 0 0.441905 11.039763 -0.839952 43 1 0 -1.394169 11.811979 0.695805 44 1 0 -0.864205 10.735025 5.272080 45 1 0 0.248758 9.763058 6.234821 46 1 0 -0.405594 6.395297 3.677033 47 1 0 -2.170465 6.469289 3.576506 48 1 0 -1.185326 7.331214 2.391799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785080 0.000000 3 F 8.635209 5.409823 0.000000 4 O 4.687105 4.216086 4.794485 0.000000 5 N 5.384295 3.433827 5.621105 3.004542 0.000000 6 N 6.218098 4.703085 5.748823 3.114842 1.350270 7 N 7.485714 4.546102 5.748005 4.800004 2.185569 8 N 2.552216 5.159620 7.451285 2.825505 4.424362 9 N 9.318417 12.472968 13.358058 9.034425 10.243977 10 C 7.379215 5.178826 5.795156 4.232036 2.086075 11 C 6.288360 3.327415 5.617584 4.123060 1.340354 12 C 3.966585 2.917264 5.898848 2.413615 1.444770 13 C 4.005025 2.853625 4.874220 1.406837 2.492090 14 C 2.844519 3.052192 5.799975 2.438861 3.821237 15 C 3.736419 4.021390 5.513726 2.884625 5.035003 16 C 1.732069 4.152686 7.133504 2.984448 4.263777 17 C 1.710830 6.159668 9.514193 5.039236 5.896843 18 C 2.535599 6.191056 8.822802 4.140506 5.365947 19 C 8.161206 11.362118 12.441163 8.005917 9.243164 20 C 3.971560 7.458013 9.575952 4.813389 6.105334 21 C 4.683343 8.510314 10.930114 6.145073 7.098958 22 C 6.053963 9.727637 11.761408 7.021568 8.019739 23 C 6.739973 10.012928 11.377919 6.802199 8.072682 24 C 6.278475 9.143847 10.086949 5.632507 7.218147 25 C 4.966996 7.840717 9.115836 4.504178 6.186757 26 C 5.198302 2.361223 3.618115 2.354103 2.874255 27 C 6.362676 3.610893 2.344247 2.649447 3.661271 28 C 7.499864 4.063812 1.346037 4.030893 4.609396 29 C 7.715691 3.610215 2.349750 4.940310 4.946614 30 C 6.790713 2.343068 3.604247 4.788228 4.393216 31 C 5.493400 1.354293 4.055746 3.673722 3.357950 32 H 8.303245 6.226777 6.190053 4.911491 3.125107 33 H 6.187599 2.692509 5.855953 4.662064 2.121970 34 H 4.187854 4.748451 5.726694 0.973653 3.449465 35 H 2.845528 2.335467 6.063116 3.349422 4.034542 36 H 2.443024 7.045469 10.586696 6.099607 6.802536 37 H 4.406192 8.503209 11.426932 6.656352 7.337898 38 H 6.746457 10.567781 12.802811 8.045241 8.864003 39 H 7.100426 9.602510 9.957837 5.798407 7.550293 40 H 4.911037 7.262534 8.115926 3.634606 5.689288 41 H 6.533759 4.496383 2.581157 2.260682 3.926644 42 H 8.734681 4.496341 2.591670 5.980872 5.908515 43 H 7.209600 2.557961 4.500482 5.751780 5.052109 44 H 3.671414 2.343532 6.418393 3.346496 2.055946 45 H 3.643259 3.900206 6.712857 2.566632 2.057924 46 H 4.207704 4.837131 5.503874 2.541729 5.200976 47 H 3.507025 4.594923 6.450027 3.883951 5.929485 48 H 4.633821 3.791470 4.717282 3.235016 5.205327 6 7 8 9 10 6 N 0.000000 7 N 2.252250 0.000000 8 N 4.764648 6.591262 0.000000 9 N 9.614392 11.782243 7.601441 0.000000 10 C 1.318939 1.356505 6.067360 10.641525 0.000000 11 C 2.197794 1.321691 5.659850 11.511954 2.090779 12 C 2.445516 3.590228 3.186261 9.762589 3.478514 13 C 3.207048 4.413188 2.936612 9.935473 4.231356 14 C 4.647217 5.816887 2.465283 10.006779 5.721794 15 C 5.688331 6.899428 3.158181 10.322636 6.733677 16 C 4.948418 6.426344 1.301687 8.859409 6.165828 17 C 6.427990 8.035703 2.303526 7.734590 7.674853 18 C 5.656098 7.511237 1.376723 6.837812 6.955809 19 C 8.694672 10.874648 6.458585 1.160089 9.780327 20 C 6.092693 8.139474 2.454931 5.372539 7.379975 21 C 7.072650 9.061221 3.724565 4.816713 8.308725 22 C 7.796155 9.864900 4.863303 3.499002 8.983287 23 C 7.655565 9.833178 5.065681 2.585862 8.817498 24 C 6.761478 8.992680 4.230055 3.499965 7.948398 25 C 5.922593 8.111382 2.852811 4.817552 7.187074 26 C 3.641711 4.162547 4.411152 11.315042 4.276742 27 C 4.020545 4.525542 5.207824 11.599361 4.480237 28 C 4.992177 4.954941 6.548873 12.937723 5.147866 29 C 5.589308 5.084007 7.194559 13.957406 5.614665 30 C 5.322438 4.757218 6.644965 13.731235 5.450681 31 C 4.402561 4.286931 5.310440 12.470412 4.805589 32 H 2.098302 2.148347 6.805139 10.660194 1.078013 33 H 3.220600 2.151727 5.986114 12.259827 3.148158 34 H 3.503024 5.407568 1.997946 8.175399 4.745268 35 H 5.088613 5.886612 3.310899 10.903572 6.034073 36 H 7.321933 8.896218 3.343229 7.692325 8.545781 37 H 7.468224 9.307861 4.067104 5.618342 8.680629 38 H 8.653806 10.661860 5.818947 3.483961 9.802639 39 H 6.948927 9.200306 4.864876 3.485963 8.071755 40 H 5.415453 7.602044 2.502705 5.629367 6.680212 41 H 3.968191 4.890329 4.987112 10.868609 4.540385 42 H 6.504193 5.774761 8.265996 14.978901 6.385596 43 H 6.082987 5.243257 7.384981 14.594268 6.120312 44 H 3.286979 3.910844 3.644867 10.451819 4.120630 45 H 2.616179 4.197068 2.559662 8.751672 3.818597 46 H 5.604414 7.072079 2.957029 9.579729 6.703202 47 H 6.645521 7.849383 3.473143 10.533870 7.722135 48 H 5.895789 6.832282 4.154562 11.265380 6.789624 11 12 13 14 15 11 C 0.000000 12 C 2.506492 0.000000 13 C 3.429139 1.547923 0.000000 14 C 4.692536 2.525038 1.560277 0.000000 15 C 5.878248 3.892049 2.550693 1.529056 0.000000 16 C 5.322938 2.848694 2.501466 1.500389 2.481353 17 C 6.986007 4.590845 4.773460 3.905201 4.685265 18 C 6.593091 4.165574 4.226495 3.656687 4.343532 19 C 10.527698 8.688912 8.854952 8.878519 9.224459 20 C 7.397031 5.119963 5.232396 4.913463 5.464995 21 C 8.343405 6.166787 6.479096 6.125622 6.753610 22 C 9.281805 7.231763 7.538217 7.317477 7.862045 23 C 9.374087 7.405909 7.560798 7.506332 7.900786 24 C 8.546471 6.566002 6.530772 6.563999 6.841315 25 C 7.523971 5.376718 5.280958 5.207072 5.537839 26 C 3.278227 2.531302 1.518349 2.520112 3.042319 27 C 3.999247 3.639776 2.530235 3.564294 3.608819 28 C 4.586582 4.777111 3.797598 4.703277 4.623756 29 C 4.615607 5.115787 4.338558 5.076373 5.140877 30 C 4.000002 4.395543 3.834692 4.405088 4.758451 31 C 3.282990 3.092909 2.547897 3.130106 3.753046 32 H 3.132051 4.465304 5.129487 6.643954 7.568857 33 H 1.077057 2.822325 3.687498 4.703895 5.917594 34 H 4.695247 2.637216 1.918326 2.469182 2.948800 35 H 4.653559 2.779328 2.159264 1.088969 2.152518 36 H 7.854308 5.539043 5.826218 4.938817 5.687827 37 H 8.507304 6.341603 6.776990 6.294889 7.032784 38 H 10.087636 8.095803 8.498676 8.246039 8.837365 39 H 8.867151 7.022899 6.866910 7.034307 7.176876 40 H 7.024708 4.899249 4.563080 4.581053 4.764826 41 H 4.502593 3.899730 2.729439 3.793246 3.678897 42 H 5.442012 6.163502 5.418106 6.119029 6.098999 43 H 4.470088 5.055752 4.678389 5.090170 5.508794 44 H 2.649737 1.085278 2.186310 2.664955 4.147149 45 H 3.275247 1.086867 2.156794 2.838719 4.185122 46 H 6.182175 4.154741 2.774556 2.159175 1.088654 47 H 6.761069 4.676852 3.496778 2.160320 1.087730 48 H 5.857513 4.252779 2.810016 2.166819 1.088676 16 17 18 19 20 16 C 0.000000 17 C 2.425174 0.000000 18 C 2.221176 1.367084 0.000000 19 C 7.708625 6.588246 5.677723 0.000000 20 C 3.584371 2.528117 1.465345 4.212455 0.000000 21 C 4.708077 3.013995 2.494794 3.705999 1.399816 22 C 5.959216 4.389075 3.761711 2.445520 2.416443 23 C 6.299628 5.186918 4.251955 1.425776 2.786680 24 C 5.520981 4.932345 3.752461 2.444009 2.417949 25 C 4.141589 3.755710 2.478895 3.704934 1.399719 26 C 3.834521 6.187365 5.719939 10.260260 6.734596 27 C 4.850096 7.216014 6.570102 10.604461 7.415826 28 C 6.087641 8.484818 7.910379 11.958893 8.792125 29 C 6.522248 8.899948 8.513771 12.940970 9.536944 30 C 5.809384 8.093891 7.882087 12.669346 9.024401 31 C 4.475306 6.739261 6.522114 11.391143 7.677781 32 H 7.040756 8.467215 7.650565 9.884681 7.907734 33 H 5.424802 7.101119 6.900479 11.238251 7.859741 34 H 2.499596 4.276840 3.259635 7.121321 3.855632 35 H 2.115871 4.257254 4.320508 9.762053 5.684140 36 H 3.480331 1.076528 2.207459 6.585856 2.930616 37 H 4.815584 2.722285 2.720088 4.569474 2.156744 38 H 6.843604 5.047259 4.631565 2.670671 3.395554 39 H 6.158653 5.868541 4.618344 2.668556 3.397616 40 H 3.762200 4.026664 2.678632 4.576347 2.146919 41 H 4.888524 7.161906 6.342122 9.915733 7.012364 42 H 7.579047 9.957723 9.587744 13.975345 10.610329 43 H 6.442825 8.621370 8.552714 13.515955 9.763587 44 H 2.983523 4.570517 4.469566 9.354763 5.589664 45 H 2.585965 3.879829 3.334707 7.674571 4.158642 46 H 2.749820 4.786825 4.164298 8.517890 5.050964 47 H 2.699889 4.524449 4.417093 9.426434 5.595367 48 H 3.431571 5.715666 5.390719 10.184249 6.500388 21 22 23 24 25 21 C 0.000000 22 C 1.380877 0.000000 23 C 2.403466 1.400129 0.000000 24 C 2.788023 2.427679 1.398675 0.000000 25 C 2.413791 2.786157 2.402018 1.381710 0.000000 26 C 7.995483 9.038999 9.001156 7.908492 6.699421 27 C 8.742987 9.665795 9.435754 8.225576 7.129103 28 C 10.116911 11.048090 10.807424 9.582914 8.503090 29 C 10.812970 11.839249 11.730255 10.571101 9.416487 30 C 10.225871 11.341803 11.392015 10.333937 9.102413 31 C 8.858893 9.991221 10.090613 9.078511 7.821750 32 H 8.796664 9.331997 9.046403 8.182631 7.577187 33 H 8.782952 9.819840 10.024677 9.231833 8.125987 34 H 5.204004 6.078253 5.882772 4.736760 3.557505 35 H 6.786377 8.049508 8.366910 7.510723 6.140781 36 H 2.911716 4.232208 5.256150 5.278559 4.284481 37 H 1.080263 2.126355 3.378697 3.868149 3.397267 38 H 2.138601 1.080111 2.156180 3.406431 3.866253 39 H 3.868392 3.406774 2.154868 1.080377 2.140585 40 H 3.391045 3.865831 3.382292 2.135209 1.079715 41 H 8.367968 9.180851 8.815502 7.543786 6.542448 42 H 11.891082 12.911040 12.780320 11.603498 10.465916 43 H 10.908660 12.073907 12.212480 11.208980 9.949058 44 H 6.522816 7.687447 8.031100 7.301085 6.066435 45 H 5.145122 6.181849 6.391262 5.633458 4.476932 46 H 6.403356 7.384173 7.256379 6.104195 4.880137 47 H 6.790276 7.940733 8.087100 7.124076 5.817688 48 H 7.806113 8.899043 8.884742 7.771244 6.497782 26 27 28 29 30 26 C 0.000000 27 C 1.392062 0.000000 28 C 2.400015 1.382507 0.000000 29 C 2.820279 2.426159 1.382516 0.000000 30 C 2.439756 2.783501 2.375988 1.387648 0.000000 31 C 1.389976 2.372085 2.709745 2.386101 1.381009 32 H 5.162784 5.157070 5.748228 6.313608 6.316079 33 H 3.370909 4.272394 4.704205 4.429578 3.557687 34 H 3.183106 3.599132 4.980620 5.860893 5.617210 35 H 2.691409 3.917199 4.847408 4.916517 4.005185 36 H 7.229982 8.284280 9.544583 9.921875 9.066364 37 H 8.287469 9.168823 10.519613 11.097777 10.389255 38 H 10.008135 10.682728 12.063453 12.818598 12.270999 39 H 8.140384 8.277663 9.593285 10.678442 10.579816 40 H 5.895626 6.202797 7.561670 8.535561 8.320996 41 H 2.143420 1.078060 2.140309 3.396215 3.861420 42 H 3.899855 3.398229 2.142363 1.079786 2.157501 43 H 3.402730 3.862625 3.370013 2.158037 1.079672 44 H 2.905374 4.203552 5.183651 5.247824 4.276820 45 H 3.446624 4.437891 5.675269 6.133834 5.461604 46 H 3.415182 3.686698 4.806572 5.577201 5.401514 47 H 4.024994 4.646674 5.568903 5.965151 5.493816 48 H 2.712634 3.072578 3.847501 4.291736 4.035959 31 32 33 34 35 31 C 0.000000 32 H 5.766629 0.000000 33 H 2.933713 4.161740 0.000000 34 H 4.415901 5.391349 5.234371 0.000000 35 H 2.775631 7.032843 4.415706 3.488651 0.000000 36 H 7.717747 9.319588 7.936835 5.317368 5.198698 37 H 9.009665 9.243435 8.838142 5.752397 6.804712 38 H 10.908630 10.134479 10.600934 7.109103 8.916671 39 H 9.392212 8.195094 9.624018 4.986331 8.041793 40 H 7.094559 7.082759 7.643113 2.721595 5.595814 41 H 3.358030 5.070806 4.970211 3.167444 4.399741 42 H 3.376757 7.004688 5.205651 6.911059 5.911134 43 H 2.130506 7.006313 3.802518 6.533533 4.495541 44 H 2.986047 5.166386 2.551936 3.533738 2.490475 45 H 4.139476 4.685810 3.708159 2.396274 3.286102 46 H 4.410967 7.428975 6.399354 2.472016 3.053928 47 H 4.534431 8.581717 6.708496 3.784264 2.503038 48 H 3.274194 7.620310 5.826048 3.585987 2.477919 36 37 38 39 40 36 H 0.000000 37 H 2.280135 0.000000 38 H 4.685636 2.448277 0.000000 39 H 6.290621 4.948501 4.299594 0.000000 40 H 4.756945 4.289579 4.945937 2.463702 0.000000 41 H 8.236627 8.906675 10.224544 7.488743 5.558859 42 H 10.973806 12.176167 13.893825 11.675553 9.566919 43 H 9.538367 10.984317 12.966066 11.511026 9.217542 44 H 5.436373 6.522215 8.480864 7.856056 5.683488 45 H 4.789953 5.345958 7.030933 6.164707 4.142927 46 H 5.800397 6.838084 8.404610 6.328255 4.004417 47 H 5.422638 6.975097 8.866017 7.536023 5.158440 48 H 6.717317 8.091173 9.886354 8.027085 5.656573 41 42 43 44 45 41 H 0.000000 42 H 4.277152 0.000000 43 H 4.940650 2.515161 0.000000 44 H 4.664400 6.257453 4.731065 0.000000 45 H 4.484963 7.191640 6.130088 1.763597 0.000000 46 H 3.433216 6.533947 6.261425 4.646260 4.279284 47 H 4.744830 6.871594 6.119266 4.772608 4.875264 48 H 3.314394 5.181257 4.795547 4.470465 4.768572 46 47 48 46 H 0.000000 47 H 1.769279 0.000000 48 H 1.770804 1.765487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405758 0.0711373 0.0657898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8504361409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.8105617363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-34893.chk" B after Tr= 0.033036 0.002414 0.004839 Rot= 0.999999 0.000360 0.000677 -0.000739 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= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1711 1590. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1350 241. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55916965 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000111142 0.000445917 -0.000699746 2 9 -0.000348821 0.000896019 0.000828266 3 9 -0.001248838 0.000423674 0.000801947 4 8 -0.001485331 -0.001170829 0.001042194 5 7 0.002743765 -0.000131190 0.000753392 6 7 0.000306148 -0.003626497 0.001738697 7 7 -0.001812543 0.001425139 -0.000786720 8 7 -0.001236373 -0.000897224 -0.000670535 9 7 -0.000905878 0.000564990 -0.001054807 10 6 -0.006098271 -0.000263603 -0.000920976 11 6 0.003467871 0.002081752 -0.000278606 12 6 0.002989199 0.000840258 -0.000110852 13 6 -0.000338836 0.000181577 0.000337942 14 6 0.000623031 -0.000256930 0.000231093 15 6 -0.000017038 0.000079446 0.000301418 16 6 -0.000573463 -0.000680090 0.000027918 17 6 0.000106849 0.000074949 -0.000083719 18 6 0.000866155 -0.000651698 0.000009341 19 6 0.001449304 -0.000955899 0.001909603 20 6 0.000569047 -0.000200916 0.000215094 21 6 0.000754633 -0.000454484 -0.001222477 22 6 0.000815765 -0.000209790 -0.001224975 23 6 -0.000101795 0.000024969 -0.000033961 24 6 -0.001171449 0.000350732 0.001073809 25 6 -0.001026100 0.000558172 0.000370541 26 6 0.000146353 -0.001532268 -0.000652182 27 6 -0.000385808 -0.000131895 0.000424477 28 6 0.001110374 -0.000054974 -0.000661510 29 6 0.000049351 -0.000299487 -0.000018519 30 6 0.000091114 -0.000424768 0.000374949 31 6 0.000420816 0.000254238 -0.000193551 32 1 -0.000608769 -0.000205059 -0.000079202 33 1 0.000034064 0.000412723 -0.000693152 34 1 0.000966544 0.001960191 -0.000448291 35 1 0.000031487 0.000272540 0.000137503 36 1 0.000242017 -0.000018950 -0.000193035 37 1 -0.000257322 0.000260480 -0.000113751 38 1 0.000524965 -0.000234201 0.000071716 39 1 -0.000004904 -0.000018846 0.000482634 40 1 -0.000311733 0.000205973 0.000002391 41 1 0.000197147 0.000116187 0.000317699 42 1 0.000201707 -0.000076121 0.000135950 43 1 -0.000110348 0.000087908 0.000148770 44 1 -0.000710510 0.000697737 -0.000835310 45 1 0.000424657 0.000351847 -0.000391398 46 1 -0.000350167 0.000090341 -0.000334027 47 1 -0.000337423 -0.000382078 -0.000096484 48 1 0.000420500 0.000220040 0.000060442 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098271 RMS 0.000997345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004454460 RMS 0.000863041 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.72D-04 DEPred=-4.71D-04 R=-5.78D-01 Trust test=-5.78D-01 RLast= 2.99D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00428 0.00623 0.00825 Eigenvalues --- 0.01183 0.01218 0.01307 0.01520 0.01683 Eigenvalues --- 0.01721 0.01740 0.01758 0.01847 0.01851 Eigenvalues --- 0.02051 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02239 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02462 Eigenvalues --- 0.02499 0.02555 0.02596 0.04265 0.04466 Eigenvalues --- 0.05050 0.05161 0.05429 0.05608 0.05697 Eigenvalues --- 0.05891 0.06729 0.07091 0.09529 0.12663 Eigenvalues --- 0.15006 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16508 Eigenvalues --- 0.17342 0.17977 0.18985 0.21967 0.22112 Eigenvalues --- 0.22358 0.22748 0.23356 0.23496 0.23699 Eigenvalues --- 0.23741 0.24465 0.24653 0.24946 0.24981 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26371 0.26854 0.27893 0.29505 0.29894 Eigenvalues --- 0.31073 0.32215 0.33359 0.34501 0.34900 Eigenvalues --- 0.34979 0.35016 0.35059 0.35161 0.35682 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36282 0.36305 0.36466 Eigenvalues --- 0.37005 0.39229 0.41351 0.42146 0.42947 Eigenvalues --- 0.43607 0.43750 0.44318 0.46075 0.46607 Eigenvalues --- 0.47183 0.47315 0.47485 0.47815 0.47935 Eigenvalues --- 0.48469 0.48847 0.49077 0.49684 0.52126 Eigenvalues --- 0.52576 0.53711 0.54532 0.56397 0.60183 Eigenvalues --- 0.63145 0.65280 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.07328848D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37070 0.32197 0.30733 Iteration 1 RMS(Cart)= 0.10996791 RMS(Int)= 0.00103473 Iteration 2 RMS(Cart)= 0.00317102 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27314 -0.00061 0.00245 -0.00361 -0.00115 3.27198 R2 3.23300 0.00073 0.00247 -0.00180 0.00067 3.23367 R3 2.55924 0.00104 0.00345 -0.00297 0.00048 2.55973 R4 2.54364 -0.00153 -0.00595 0.00559 -0.00036 2.54328 R5 2.65854 -0.00080 -0.00562 0.00556 -0.00007 2.65847 R6 1.83994 -0.00158 -0.00436 0.00431 -0.00006 1.83988 R7 2.55164 -0.00292 -0.00189 -0.00004 -0.00193 2.54971 R8 2.53290 0.00236 0.00511 -0.00381 0.00130 2.53420 R9 2.73022 -0.00158 -0.00613 0.00533 -0.00080 2.72942 R10 2.49243 -0.00006 -0.00061 0.00058 -0.00003 2.49240 R11 2.56342 -0.00015 -0.00002 -0.00019 -0.00021 2.56321 R12 2.49763 -0.00445 -0.00658 0.00434 -0.00224 2.49539 R13 2.45983 -0.00022 -0.00159 0.00195 0.00036 2.46019 R14 2.60163 -0.00034 -0.00076 0.00067 -0.00009 2.60154 R15 2.19225 -0.00150 -0.00129 0.00097 -0.00032 2.19193 R16 2.03715 -0.00063 -0.00089 0.00025 -0.00065 2.03650 R17 2.03534 0.00034 0.00052 -0.00035 0.00016 2.03551 R18 2.92515 0.00006 -0.00111 0.00204 0.00093 2.92608 R19 2.05088 0.00095 0.00190 -0.00121 0.00069 2.05157 R20 2.05388 -0.00043 0.00083 -0.00126 -0.00043 2.05345 R21 2.94850 0.00089 0.00065 0.00159 0.00223 2.95073 R22 2.86926 -0.00166 -0.00085 -0.00161 -0.00246 2.86680 R23 2.88950 0.00003 -0.00011 0.00027 0.00016 2.88965 R24 2.83533 -0.00052 -0.00192 0.00278 0.00086 2.83619 R25 2.05785 0.00011 0.00127 -0.00105 0.00022 2.05807 R26 2.05726 -0.00040 -0.00065 0.00034 -0.00031 2.05695 R27 2.05551 0.00047 0.00090 -0.00042 0.00048 2.05599 R28 2.05730 0.00003 -0.00008 0.00001 -0.00006 2.05723 R29 2.58341 0.00026 0.00003 -0.00011 -0.00009 2.58333 R30 2.03434 -0.00029 -0.00044 0.00015 -0.00029 2.03405 R31 2.76910 0.00055 0.00055 0.00003 0.00058 2.76968 R32 2.69433 0.00106 0.00206 -0.00126 0.00080 2.69512 R33 2.64527 -0.00103 -0.00192 0.00123 -0.00069 2.64458 R34 2.64509 -0.00151 -0.00227 0.00125 -0.00102 2.64406 R35 2.60948 0.00057 0.00022 0.00024 0.00046 2.60994 R36 2.04140 0.00028 0.00094 -0.00075 0.00018 2.04159 R37 2.64586 -0.00151 -0.00195 0.00083 -0.00112 2.64474 R38 2.04111 -0.00003 0.00024 -0.00031 -0.00008 2.04104 R39 2.64311 -0.00102 -0.00167 0.00094 -0.00073 2.64238 R40 2.61105 0.00079 0.00057 0.00004 0.00061 2.61166 R41 2.04162 -0.00017 0.00004 -0.00024 -0.00020 2.04142 R42 2.04037 -0.00006 0.00018 -0.00023 -0.00005 2.04032 R43 2.63062 -0.00089 -0.00113 0.00036 -0.00078 2.62984 R44 2.62667 -0.00011 -0.00036 0.00013 -0.00023 2.62645 R45 2.61256 -0.00026 0.00028 -0.00056 -0.00028 2.61227 R46 2.03724 0.00015 0.00003 0.00018 0.00021 2.03745 R47 2.61258 -0.00026 0.00010 -0.00031 -0.00020 2.61238 R48 2.62227 0.00024 -0.00017 0.00046 0.00029 2.62256 R49 2.04050 -0.00014 -0.00012 -0.00002 -0.00014 2.04036 R50 2.60973 -0.00058 -0.00092 0.00056 -0.00036 2.60937 R51 2.04028 0.00009 0.00028 -0.00021 0.00007 2.04035 A1 1.56311 -0.00056 -0.00148 0.00154 0.00007 1.56319 A2 1.84916 -0.00006 0.00704 -0.00687 0.00017 1.84933 A3 1.91179 0.00198 0.00152 0.00188 0.00340 1.91520 A4 2.13003 -0.00111 -0.00453 0.00254 -0.00198 2.12804 A5 2.23866 -0.00087 0.00302 -0.00448 -0.00146 2.23720 A6 1.79413 -0.00424 -0.00541 -0.00131 -0.00672 1.78741 A7 1.79133 -0.00262 -0.00299 -0.00190 -0.00489 1.78644 A8 1.95514 0.00056 0.00152 0.00016 0.00169 1.95683 A9 2.00118 0.00437 0.00608 0.00133 0.00741 2.00859 A10 2.12692 -0.00230 -0.00298 -0.00105 -0.00403 2.12289 A11 2.15505 -0.00207 -0.00309 -0.00029 -0.00338 2.15167 A12 1.92633 0.00051 0.00078 0.00000 0.00079 1.92711 A13 2.13590 0.00035 0.00024 0.00090 0.00115 2.13705 A14 2.22080 -0.00085 -0.00096 -0.00096 -0.00191 2.21888 A15 1.96723 0.00031 0.00266 -0.00166 0.00099 1.96822 A16 1.88250 -0.00049 0.00221 -0.00596 -0.00375 1.87874 A17 1.88359 -0.00003 -0.00192 0.00249 0.00057 1.88417 A18 1.93795 -0.00054 -0.00640 0.00541 -0.00100 1.93695 A19 1.89580 0.00037 0.00081 0.00063 0.00144 1.89724 A20 1.89485 0.00040 0.00281 -0.00097 0.00183 1.89668 A21 1.91027 -0.00017 0.00440 -0.00253 0.00184 1.91211 A22 1.92784 -0.00039 -0.00206 0.00695 0.00490 1.93275 A23 1.86950 0.00071 -0.00198 -0.00111 -0.00309 1.86642 A24 1.89643 0.00240 0.00331 0.00180 0.00509 1.90152 A25 1.94222 -0.00162 -0.00247 -0.00107 -0.00355 1.93867 A26 1.91775 -0.00100 -0.00133 -0.00397 -0.00528 1.91247 A27 1.94262 -0.00023 -0.00253 0.00259 0.00005 1.94267 A28 1.91313 0.00223 0.00049 0.00934 0.00985 1.92298 A29 1.88248 -0.00095 -0.00010 -0.00493 -0.00504 1.87744 A30 1.91954 -0.00192 -0.00168 -0.00069 -0.00237 1.91717 A31 1.91044 0.00041 0.00212 -0.00468 -0.00256 1.90788 A32 1.89465 0.00051 0.00184 -0.00185 -0.00001 1.89465 A33 1.91992 0.00037 -0.00280 0.00331 0.00052 1.92044 A34 1.92246 0.00039 0.00396 -0.00285 0.00111 1.92357 A35 1.93049 -0.00050 -0.00161 0.00051 -0.00109 1.92940 A36 1.89838 -0.00024 0.00124 -0.00139 -0.00015 1.89823 A37 1.89957 -0.00015 -0.00245 0.00172 -0.00071 1.89886 A38 1.89238 0.00013 0.00166 -0.00135 0.00032 1.89270 A39 1.98611 0.00036 0.00006 -0.00086 -0.00082 1.98529 A40 2.14888 0.00069 -0.00264 0.00256 -0.00013 2.14875 A41 2.14818 -0.00105 0.00258 -0.00180 0.00074 2.14892 A42 1.92750 0.00057 0.00080 -0.00002 0.00078 1.92828 A43 2.10722 -0.00017 0.00180 -0.00216 -0.00035 2.10687 A44 2.24829 -0.00041 -0.00267 0.00221 -0.00046 2.24783 A45 1.99285 -0.00093 -0.00090 -0.00085 -0.00176 1.99109 A46 2.08489 0.00080 0.00007 0.00119 0.00126 2.08616 A47 2.20538 0.00013 0.00083 -0.00034 0.00049 2.20587 A48 2.11309 0.00025 0.00167 -0.00134 0.00033 2.11342 A49 2.09085 0.00053 0.00021 0.00056 0.00077 2.09162 A50 2.07924 -0.00078 -0.00188 0.00078 -0.00110 2.07814 A51 2.10636 0.00048 0.00100 -0.00035 0.00066 2.10702 A52 2.09934 -0.00049 -0.00203 0.00125 -0.00077 2.09856 A53 2.07740 0.00001 0.00098 -0.00088 0.00011 2.07751 A54 2.08726 0.00056 0.00228 -0.00160 0.00068 2.08794 A55 2.09775 0.00031 0.00248 -0.00176 0.00072 2.09847 A56 2.09815 -0.00087 -0.00476 0.00336 -0.00140 2.09675 A57 2.09182 0.00041 0.00128 -0.00063 0.00065 2.09247 A58 2.09146 0.00079 0.00327 -0.00243 0.00085 2.09231 A59 2.09990 -0.00120 -0.00455 0.00305 -0.00150 2.09840 A60 2.08597 0.00085 0.00342 -0.00236 0.00106 2.08703 A61 2.09778 -0.00089 -0.00448 0.00310 -0.00138 2.09640 A62 2.09943 0.00004 0.00106 -0.00074 0.00032 2.09975 A63 2.10762 0.00010 -0.00029 0.00048 0.00020 2.10782 A64 2.08410 -0.00042 -0.00273 0.00211 -0.00062 2.08348 A65 2.09144 0.00033 0.00302 -0.00260 0.00042 2.09186 A66 2.10680 -0.00042 -0.00280 0.00218 -0.00060 2.10620 A67 2.13423 -0.00041 0.00116 -0.00181 -0.00063 2.13360 A68 2.04205 0.00084 0.00171 -0.00044 0.00128 2.04332 A69 2.09031 -0.00036 0.00004 -0.00078 -0.00073 2.08958 A70 2.09189 -0.00002 -0.00212 0.00211 0.00001 2.09189 A71 2.10098 0.00037 0.00207 -0.00135 0.00073 2.10170 A72 2.06713 0.00015 0.00227 -0.00231 -0.00003 2.06710 A73 2.07503 -0.00009 -0.00033 0.00024 -0.00009 2.07494 A74 2.14102 -0.00006 -0.00194 0.00207 0.00013 2.14115 A75 2.06158 0.00014 0.00164 -0.00150 0.00014 2.06173 A76 2.10200 -0.00026 -0.00344 0.00320 -0.00024 2.10175 A77 2.11961 0.00012 0.00179 -0.00169 0.00010 2.11970 A78 2.07772 -0.00004 -0.00014 0.00010 -0.00003 2.07768 A79 2.12067 0.00020 0.00171 -0.00143 0.00028 2.12096 A80 2.08480 -0.00016 -0.00158 0.00133 -0.00025 2.08455 A81 2.07208 0.00031 0.00220 -0.00212 0.00009 2.07218 A82 2.05724 0.00021 -0.00095 0.00162 0.00067 2.05791 A83 2.15368 -0.00053 -0.00133 0.00054 -0.00078 2.15290 A84 3.13860 0.00029 0.00280 -0.00248 0.00033 3.13893 A85 3.14094 0.00006 -0.00025 0.00469 0.00444 3.14537 D1 0.00101 0.00013 -0.00161 0.00670 0.00508 0.00609 D2 3.13682 -0.00043 0.00071 -0.01202 -0.01131 3.12552 D3 0.00526 -0.00009 0.00105 -0.00437 -0.00332 0.00194 D4 -3.11792 -0.00004 0.00423 -0.00606 -0.00185 -3.11976 D5 1.25559 0.00048 -0.05348 0.04918 -0.00430 1.25129 D6 -0.83171 -0.00214 -0.05909 0.04426 -0.01483 -0.84655 D7 -2.91989 -0.00114 -0.05515 0.04579 -0.00935 -2.92924 D8 0.00570 0.00008 0.00073 -0.00045 0.00028 0.00598 D9 3.07439 -0.00004 0.00101 -0.00134 -0.00032 3.07407 D10 -0.00696 -0.00014 -0.00095 -0.00022 -0.00118 -0.00814 D11 -3.13059 -0.00030 -0.00524 0.00262 -0.00262 -3.13320 D12 -3.06983 0.00000 -0.00085 0.00032 -0.00052 -3.07035 D13 0.08973 -0.00016 -0.00514 0.00317 -0.00197 0.08776 D14 -1.36283 -0.00056 -0.02465 0.02429 -0.00037 -1.36319 D15 2.77470 0.00027 -0.01985 0.02275 0.00290 2.77760 D16 0.73064 0.00007 -0.02330 0.02573 0.00243 0.73306 D17 1.69122 -0.00059 -0.02447 0.02360 -0.00088 1.69035 D18 -0.45443 0.00024 -0.01967 0.02206 0.00239 -0.45204 D19 -2.49850 0.00004 -0.02312 0.02504 0.00192 -2.49658 D20 -0.00277 -0.00003 -0.00034 0.00101 0.00068 -0.00209 D21 3.12961 0.00003 0.00045 0.00023 0.00068 3.13028 D22 -0.00122 -0.00004 -0.00020 -0.00113 -0.00134 -0.00256 D23 -3.13343 -0.00010 -0.00100 -0.00033 -0.00134 -3.13476 D24 0.00486 0.00009 0.00066 0.00077 0.00143 0.00629 D25 3.12739 0.00028 0.00522 -0.00222 0.00300 3.13039 D26 -0.00700 -0.00013 0.00169 -0.00705 -0.00536 -0.01236 D27 3.14037 0.00042 -0.00061 0.01164 0.01103 -3.13178 D28 0.01132 0.00005 -0.00087 0.00360 0.00273 0.01405 D29 -3.14112 0.00008 -0.00080 0.00332 0.00252 -3.13860 D30 1.24390 0.00027 -0.01107 0.02312 0.01205 1.25594 D31 -2.93277 0.00116 -0.00885 0.03117 0.02232 -2.91045 D32 -0.81901 0.00048 -0.00989 0.02674 0.01685 -0.80216 D33 -2.92493 -0.00054 -0.01099 0.01815 0.00718 -2.91775 D34 -0.81841 0.00035 -0.00876 0.02621 0.01745 -0.80096 D35 1.29535 -0.00032 -0.00980 0.02178 0.01198 1.30733 D36 -0.84252 -0.00014 -0.01088 0.02061 0.00974 -0.83278 D37 1.26400 0.00075 -0.00866 0.02867 0.02000 1.28401 D38 -2.90542 0.00008 -0.00969 0.02423 0.01454 -2.89088 D39 -0.93010 -0.00042 -0.03458 -0.03349 -0.06806 -0.99816 D40 1.19735 -0.00147 -0.03802 -0.02628 -0.06428 1.13307 D41 -3.02603 -0.00017 -0.03561 -0.02615 -0.06175 -3.08778 D42 -3.02573 -0.00148 -0.04083 -0.03573 -0.07657 -3.10231 D43 -0.89829 -0.00254 -0.04427 -0.02852 -0.07279 -0.97107 D44 1.16152 -0.00124 -0.04186 -0.02839 -0.07026 1.09126 D45 1.12872 -0.00039 -0.03905 -0.03307 -0.07213 1.05659 D46 -3.02702 -0.00145 -0.04249 -0.02586 -0.06835 -3.09537 D47 -0.96722 -0.00015 -0.04008 -0.02573 -0.06582 -1.03304 D48 0.08191 0.00033 -0.00174 0.01130 0.00955 0.09146 D49 -3.07663 0.00070 0.00674 0.00668 0.01344 -3.06319 D50 2.16922 -0.00036 0.00096 0.00691 0.00786 2.17707 D51 -0.98932 0.00001 0.00945 0.00229 0.01174 -0.97758 D52 -2.01273 0.00094 0.00263 0.00583 0.00845 -2.00428 D53 1.11191 0.00132 0.01111 0.00122 0.01234 1.12425 D54 1.02096 0.00073 -0.00530 0.01410 0.00878 1.02975 D55 3.11341 0.00091 -0.00305 0.01267 0.00962 3.12303 D56 -1.07807 0.00100 0.00056 0.00948 0.01003 -1.06803 D57 -1.10276 -0.00062 -0.00310 0.00102 -0.00208 -1.10484 D58 0.98968 -0.00044 -0.00085 -0.00040 -0.00124 0.98844 D59 3.08140 -0.00036 0.00275 -0.00359 -0.00083 3.08056 D60 3.10029 -0.00033 -0.00564 0.00658 0.00093 3.10122 D61 -1.09046 -0.00015 -0.00339 0.00516 0.00177 -1.08869 D62 1.00126 -0.00006 0.00021 0.00196 0.00218 1.00343 D63 2.33525 -0.00009 -0.01406 -0.00035 -0.01441 2.32084 D64 -0.81266 -0.00069 -0.01154 -0.02079 -0.03233 -0.84498 D65 -1.80673 -0.00017 -0.01799 0.00860 -0.00939 -1.81612 D66 1.32855 -0.00077 -0.01547 -0.01183 -0.02730 1.30125 D67 0.28304 -0.00050 -0.01528 0.00136 -0.01392 0.26912 D68 -2.86487 -0.00111 -0.01276 -0.01907 -0.03183 -2.89670 D69 -0.01037 0.00005 -0.00035 0.00147 0.00112 -0.00924 D70 -3.14023 0.00001 -0.00042 0.00176 0.00135 -3.13889 D71 3.11091 -0.00001 -0.00377 0.00328 -0.00049 3.11041 D72 -0.01896 -0.00005 -0.00384 0.00357 -0.00027 -0.01923 D73 2.89947 0.00005 -0.00957 0.01219 0.00263 2.90210 D74 -0.24155 0.00004 -0.01006 0.01239 0.00232 -0.23923 D75 -0.25441 0.00009 -0.00950 0.01188 0.00238 -0.25203 D76 2.88776 0.00007 -0.01000 0.01207 0.00207 2.88983 D77 3.13452 -0.00002 -0.00212 0.00188 -0.00024 3.13429 D78 -0.02123 -0.00007 -0.00516 0.00441 -0.00075 -0.02198 D79 -0.00764 -0.00001 -0.00163 0.00169 0.00006 -0.00757 D80 3.11980 -0.00005 -0.00467 0.00422 -0.00045 3.11934 D81 -3.13841 0.00005 0.00244 -0.00186 0.00058 -3.13783 D82 -0.00445 0.00004 0.00254 -0.00224 0.00030 -0.00415 D83 0.00375 0.00003 0.00196 -0.00167 0.00028 0.00403 D84 3.13770 0.00003 0.00205 -0.00205 0.00001 3.13771 D85 0.00662 -0.00002 -0.00019 -0.00018 -0.00036 0.00626 D86 3.13996 -0.00002 -0.00091 0.00053 -0.00038 3.13958 D87 -3.12099 0.00003 0.00285 -0.00269 0.00015 -3.12083 D88 0.01235 0.00002 0.00213 -0.00199 0.00014 0.01249 D89 3.13716 0.00002 0.00183 -0.00174 0.00009 3.13724 D90 -0.00170 0.00004 0.00173 -0.00139 0.00034 -0.00137 D91 0.00382 0.00002 0.00251 -0.00242 0.00009 0.00391 D92 -3.13504 0.00003 0.00241 -0.00207 0.00034 -3.13470 D93 -3.14098 0.00000 -0.00151 0.00176 0.00025 -3.14073 D94 0.00487 -0.00002 -0.00238 0.00231 -0.00007 0.00481 D95 -0.00212 -0.00001 -0.00141 0.00141 0.00000 -0.00212 D96 -3.13945 -0.00004 -0.00228 0.00196 -0.00032 -3.13977 D97 0.00106 -0.00002 -0.00045 0.00013 -0.00031 0.00075 D98 -3.13286 -0.00001 -0.00052 0.00049 -0.00003 -3.13289 D99 3.13839 0.00000 0.00042 -0.00041 0.00000 3.13839 D100 0.00447 0.00001 0.00034 -0.00006 0.00028 0.00475 D101 3.12865 0.00011 0.00311 -0.00130 0.00183 3.13049 D102 -0.00825 0.00005 -0.00335 0.00384 0.00048 -0.00777 D103 0.00314 -0.00024 -0.00494 0.00309 -0.00184 0.00130 D104 -3.13376 -0.00030 -0.01140 0.00823 -0.00319 -3.13695 D105 0.03273 0.00027 0.00100 -0.00099 0.00003 0.03276 D106 -3.12976 -0.00009 -0.00282 0.00153 -0.00128 -3.13104 D107 -3.12521 0.00062 0.00918 -0.00541 0.00376 -3.12145 D108 -0.00452 0.00026 0.00536 -0.00290 0.00246 -0.00206 D109 3.13883 0.00011 0.00268 -0.00176 0.00092 3.13975 D110 -0.00196 0.00005 0.00127 -0.00136 -0.00009 -0.00204 D111 -0.00748 0.00017 0.00920 -0.00692 0.00227 -0.00520 D112 3.13492 0.00011 0.00779 -0.00652 0.00127 3.13619 D113 -3.13899 0.00007 0.00091 -0.00039 0.00052 -3.13848 D114 0.00268 -0.00012 -0.00361 0.00229 -0.00133 0.00135 D115 0.00179 0.00014 0.00232 -0.00079 0.00152 0.00331 D116 -3.13972 -0.00006 -0.00220 0.00189 -0.00032 -3.14005 D117 -0.00291 -0.00012 -0.00202 0.00107 -0.00095 -0.00386 D118 3.13842 -0.00026 -0.00479 0.00265 -0.00214 3.13628 D119 3.13860 0.00007 0.00257 -0.00164 0.00092 3.13951 D120 -0.00326 -0.00006 -0.00020 -0.00006 -0.00027 -0.00353 D121 3.12533 -0.00044 -0.00563 0.00327 -0.00236 3.12297 D122 0.00446 -0.00008 -0.00188 0.00081 -0.00106 0.00340 D123 -0.01601 -0.00030 -0.00293 0.00172 -0.00120 -0.01721 D124 -3.13687 0.00006 0.00083 -0.00073 0.00010 -3.13677 Item Value Threshold Converged? Maximum Force 0.004454 0.000002 NO RMS Force 0.000863 0.000001 NO Maximum Displacement 0.398530 0.000006 NO RMS Displacement 0.110174 0.000004 NO Predicted change in Energy=-5.558374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901778 8.068561 6.704683 2 9 0 -1.695184 11.025521 3.035237 3 9 0 2.324428 9.167455 -0.072552 4 8 0 1.197797 8.339511 4.507115 5 7 0 1.077736 11.316180 4.965787 6 7 0 2.365847 11.122079 5.317315 7 7 0 2.140979 13.048785 4.162573 8 7 0 -0.467428 7.327255 6.523428 9 7 0 3.553154 3.980225 12.043463 10 6 0 2.960371 12.186714 4.814668 11 6 0 0.964079 12.460843 4.276423 12 6 0 0.054131 10.335721 5.243411 13 6 0 0.076080 9.148533 4.249581 14 6 0 -1.244138 8.329993 4.408222 15 6 0 -1.254840 7.108945 3.487790 16 6 0 -1.415129 7.894582 5.834306 17 6 0 -2.173081 7.337605 8.069546 18 6 0 -0.873216 7.010985 7.800358 19 6 0 2.803921 4.496862 11.324329 20 6 0 0.069890 6.367657 8.719497 21 6 0 -0.197873 6.287916 10.090777 22 6 0 0.692209 5.672366 10.948882 23 6 0 1.878378 5.129039 10.442421 24 6 0 2.160943 5.206980 9.075199 25 6 0 1.260129 5.821869 8.226400 26 6 0 0.202525 9.636956 2.818887 27 6 0 1.230182 9.178212 2.000249 28 6 0 1.319072 9.626319 0.695562 29 6 0 0.418986 10.523508 0.151544 30 6 0 -0.609345 10.989393 0.958686 31 6 0 -0.695663 10.539126 2.261171 32 1 0 4.019364 12.349927 4.929853 33 1 0 0.019600 12.818501 3.901883 34 1 0 1.009613 7.879622 5.344392 35 1 0 -2.071899 8.986899 4.144802 36 1 0 -2.736296 7.174561 8.972204 37 1 0 -1.101352 6.721121 10.494804 38 1 0 0.478466 5.616940 12.006141 39 1 0 3.076291 4.785479 8.686020 40 1 0 1.470019 5.877430 7.168767 41 1 0 1.949733 8.473884 2.385758 42 1 0 0.522183 10.848195 -0.873007 43 1 0 -1.339735 11.694761 0.591596 44 1 0 -0.904392 10.844922 5.219567 45 1 0 0.220000 9.953231 6.246894 46 1 0 -0.407682 6.464006 3.714045 47 1 0 -2.173035 6.541951 3.626154 48 1 0 -1.193397 7.415885 2.445123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864599 0.000000 3 F 8.628541 5.409995 0.000000 4 O 4.659317 4.213124 4.788334 0.000000 5 N 5.422852 3.391251 5.617484 3.014193 0.000000 6 N 6.244729 4.659310 5.733492 3.124652 1.349251 7 N 7.529566 4.481141 5.747579 4.815140 2.185763 8 N 2.551166 5.229917 7.395117 2.804132 4.552505 9 N 9.321116 12.582900 13.236878 9.019291 10.489872 10 C 7.409192 5.117511 5.779728 4.242903 2.079659 11 C 6.335097 3.266859 5.622324 4.134395 1.341042 12 C 4.001591 2.900338 5.897335 2.415566 1.444348 13 C 4.007681 2.852209 4.871987 1.406801 2.492982 14 C 2.844266 3.058496 5.789071 2.443956 3.823518 15 C 3.739207 3.967150 5.452032 2.927242 5.032516 16 C 1.731459 4.209038 7.106016 2.964250 4.321578 17 C 1.711183 6.258864 9.479964 5.005752 6.002515 18 C 2.536540 6.284784 8.766870 4.110903 5.511416 19 C 8.164139 11.470588 12.326121 7.988742 9.482292 20 C 3.972827 7.557909 9.498522 4.785869 6.292374 21 C 4.684808 8.629455 10.860341 6.110173 7.292197 22 C 6.055718 9.847928 11.676978 6.990397 8.233997 23 C 6.742504 10.119546 11.272640 6.782196 8.301522 24 C 6.280058 9.230724 9.969626 5.622080 7.441971 25 C 4.968371 7.922124 9.011009 4.491713 6.391582 26 C 5.214976 2.361402 3.617088 2.350329 2.862685 27 C 6.358940 3.611304 2.343927 2.643643 3.659039 28 C 7.506778 4.064182 1.345844 4.024738 4.598771 29 C 7.745829 3.610736 2.349427 4.934307 4.923334 30 C 6.841272 2.343590 3.604155 4.783199 4.360034 31 C 5.542151 1.354548 4.055699 3.669845 3.326215 32 H 8.329605 6.164388 6.166441 4.921726 3.118189 33 H 6.241160 2.627991 5.868432 4.670740 2.123325 34 H 4.145487 4.748137 5.721061 0.973624 3.458022 35 H 2.843419 2.351389 6.094782 3.352804 4.002470 36 H 2.443004 7.152718 10.554154 6.063927 6.910226 37 H 4.407056 8.632823 11.374952 6.614959 7.512191 38 H 6.748477 10.698346 12.724329 8.010319 9.077832 39 H 7.102226 9.676592 9.822403 5.798545 7.777172 40 H 4.912131 7.321709 7.999436 3.635978 5.881072 41 H 6.508038 4.496454 2.581613 2.254688 3.936443 42 H 8.767626 4.496947 2.591081 5.974585 5.883806 43 H 7.277303 2.558439 4.500495 5.747005 5.012089 44 H 3.728714 2.330078 6.422281 3.347219 2.053124 45 H 3.675195 3.890048 6.706821 2.566517 2.057808 46 H 4.211772 4.788096 5.395497 2.593075 5.226559 47 H 3.512683 4.547519 6.387556 3.920436 5.929198 48 H 4.635559 3.691815 4.667095 3.289787 5.169535 6 7 8 9 10 6 N 0.000000 7 N 2.257474 0.000000 8 N 4.887008 6.716646 0.000000 9 N 9.882148 12.097167 7.605160 0.000000 10 C 1.318923 1.356391 6.187407 10.952321 0.000000 11 C 2.200159 1.320504 5.783768 11.787752 2.085673 12 C 2.442919 3.589410 3.310790 9.943651 3.472207 13 C 3.205928 4.413995 2.963585 9.977276 4.227173 14 C 4.653406 5.812604 2.466346 10.011563 5.719911 15 C 5.706293 6.875218 3.143689 10.300740 6.731444 16 C 4.997979 6.481235 1.301878 8.863388 6.213457 17 C 6.519117 8.154333 2.302139 7.736523 7.775630 18 C 5.792938 7.666413 1.376677 6.839751 7.099218 19 C 8.953749 11.174329 6.462314 1.159921 10.076407 20 C 6.280986 8.348200 2.456065 5.374171 7.580500 21 C 7.261386 9.291027 3.725434 4.817532 8.521012 22 C 8.013426 10.127413 4.864983 3.499493 9.230920 23 C 7.900688 10.110778 5.068872 2.586113 9.091374 24 C 7.010854 9.253551 4.232662 3.500539 8.216319 25 C 6.146350 8.337800 2.854952 4.818670 7.419029 26 C 3.623216 4.147731 4.416694 11.327759 4.253247 27 C 4.008900 4.526205 5.173690 11.544757 4.468287 28 C 4.969269 4.940543 6.514699 12.870289 5.120206 29 C 5.552814 5.042880 7.183500 13.930373 5.565034 30 C 5.278922 4.697901 6.663164 13.759619 5.389345 31 C 4.364939 4.237955 5.341821 12.520578 4.754100 32 H 2.095675 2.146032 6.920839 10.994212 1.077670 33 H 3.222758 2.149707 6.104382 12.525432 3.143320 34 H 3.514773 5.421894 1.968981 8.157968 4.757846 35 H 5.062348 5.852143 3.314605 10.913150 6.000939 36 H 7.414376 9.023684 3.341793 7.693737 8.652097 37 H 7.628649 9.520987 4.067072 5.619189 8.867595 38 H 8.866180 10.932421 5.820655 3.483380 10.051819 39 H 7.211477 9.466710 4.867789 3.485435 8.353387 40 H 5.633536 7.804852 2.504427 5.630408 6.897100 41 H 3.972419 4.911555 4.927245 10.771963 4.550395 42 H 6.464843 5.728889 8.251279 14.939578 6.331353 43 H 6.032555 5.167265 7.417726 14.649221 6.047087 44 H 3.283418 3.904937 3.776900 10.656422 4.111050 45 H 2.614379 4.197262 2.728512 8.965876 3.814360 46 H 5.653369 7.075038 2.939626 9.551784 6.730864 47 H 6.666262 7.825430 3.452535 10.497751 7.721901 48 H 5.886729 6.767367 4.143363 11.245516 6.754948 11 12 13 14 15 11 C 0.000000 12 C 2.505837 0.000000 13 C 3.429382 1.548417 0.000000 14 C 4.685885 2.531005 1.561458 0.000000 15 C 5.847081 3.899704 2.551782 1.529139 0.000000 16 C 5.379440 2.909818 2.511463 1.500845 2.479729 17 C 7.104726 4.683611 4.788561 3.905518 4.678456 18 C 6.744978 4.295558 4.251857 3.658409 4.330529 19 C 10.792729 8.867422 8.895573 8.883255 9.203688 20 C 7.593905 5.275315 5.264357 4.915743 5.447493 21 C 8.559315 6.320220 6.509819 6.128310 6.737263 22 C 9.522555 7.396379 7.572581 7.320701 7.843638 23 C 9.623452 7.580707 7.599728 7.510511 7.880608 24 C 8.779480 6.739824 6.570317 6.567226 6.819398 25 C 7.730844 5.543240 5.318247 5.209657 5.516889 26 C 3.267830 2.527570 1.517047 2.515347 2.993691 27 C 4.003429 3.638822 2.528305 3.555287 3.559491 28 C 4.580732 4.773495 3.795307 4.694076 4.556175 29 C 4.589664 5.108375 4.336133 5.069201 5.058801 30 C 3.955781 4.384787 3.832567 4.401667 4.676634 31 C 3.241756 3.081773 2.546196 3.129045 3.685568 32 H 3.126346 4.458522 5.124566 6.643525 7.573947 33 H 1.077144 2.822249 3.686835 4.690428 5.864699 34 H 4.704277 2.637340 1.918392 2.481662 3.027980 35 H 4.615493 2.747047 2.156599 1.089084 2.150805 36 H 7.980471 5.628793 5.840307 4.938774 5.681357 37 H 8.710837 6.479012 6.803049 6.297248 7.019417 38 H 10.335539 8.257206 8.532190 8.249630 8.820019 39 H 9.100395 7.196540 6.907929 7.037702 7.153935 40 H 7.208534 5.058467 4.600524 4.582830 4.742476 41 H 4.521280 3.902041 2.727556 3.783105 3.653330 42 H 5.414105 6.155670 5.415604 6.111678 6.013015 43 H 4.412753 5.042741 4.676395 5.088952 5.424468 44 H 2.644221 1.085643 2.186306 2.664316 4.132722 45 H 3.274832 1.086641 2.158126 2.856452 4.228212 46 H 6.177382 4.188365 2.779840 2.159502 1.088492 47 H 6.730351 4.687054 3.498778 2.161382 1.087984 48 H 5.784458 4.232278 2.805300 2.166085 1.088642 16 17 18 19 20 16 C 0.000000 17 C 2.425081 0.000000 18 C 2.222561 1.367038 0.000000 19 C 7.712668 6.590447 5.679835 0.000000 20 C 3.586239 2.528667 1.465652 4.214256 0.000000 21 C 4.709632 3.014742 2.494982 3.706790 1.399452 22 C 5.961377 4.390158 3.762401 2.445833 2.416789 23 C 6.303185 5.188701 4.253644 1.426198 2.788059 24 C 5.524027 4.933018 3.753101 2.444642 2.417891 25 C 4.144304 3.756194 2.479247 3.706225 1.399177 26 C 3.839977 6.204832 5.733062 10.272798 6.747081 27 C 4.831704 7.197667 6.539298 10.551311 7.375214 28 C 6.073010 8.474018 7.881892 11.894822 8.750020 29 C 6.524493 8.919840 8.515396 12.916637 9.529049 30 C 5.830850 8.145254 7.918702 12.698421 9.058255 31 C 4.503170 6.794831 6.569772 11.441018 7.726396 32 H 7.085326 8.563143 7.789829 10.199865 8.108470 33 H 5.480665 7.226167 7.051416 11.493251 8.051417 34 H 2.473785 4.224901 3.214241 7.100863 3.815815 35 H 2.116347 4.258406 4.324832 9.771370 5.689949 36 H 3.479988 1.076375 2.207045 6.587608 2.930808 37 H 4.816192 2.722229 2.719578 4.570186 2.156029 38 H 6.845794 5.048580 4.632387 2.669679 3.395959 39 H 6.162113 5.869352 4.619077 2.667988 3.397477 40 H 3.764806 4.026871 2.678545 4.577549 2.146030 41 H 4.852872 7.112959 6.279093 9.820610 6.934424 42 H 7.580570 9.977873 9.586375 13.939898 10.596977 43 H 6.475573 8.694770 8.609393 13.570969 9.819768 44 H 3.056676 4.693957 4.621746 9.556023 5.765816 45 H 2.661187 3.986277 3.502169 7.888534 4.358055 46 H 2.749000 4.780188 4.148959 8.491200 5.029105 47 H 2.698141 4.514067 4.396988 9.392251 5.568055 48 H 3.429996 5.709645 5.380056 10.165606 6.485556 21 22 23 24 25 21 C 0.000000 22 C 1.381120 0.000000 23 C 2.403636 1.399537 0.000000 24 C 2.786365 2.425789 1.398290 0.000000 25 C 2.412233 2.785102 2.402705 1.382032 0.000000 26 C 8.016032 9.058399 9.013771 7.912112 6.701837 27 C 8.709179 9.625924 9.385426 8.166512 7.073252 28 C 10.085441 11.007146 10.748935 9.510920 8.437466 29 C 10.821696 11.840217 11.710349 10.532402 9.381697 30 C 10.279508 11.391613 11.422511 10.343528 9.111417 31 C 8.923190 10.054247 10.140394 9.111693 7.852490 32 H 9.009339 9.585849 9.333458 8.465182 7.816402 33 H 8.999902 10.058820 10.264576 9.449010 8.318246 34 H 5.149730 6.031835 5.857505 4.731542 3.550081 35 H 6.793460 8.057415 8.375427 7.517549 6.146484 36 H 2.912205 4.233024 5.257463 5.278724 4.284555 37 H 1.080361 2.126719 3.378796 3.866583 3.395717 38 H 2.139219 1.080071 2.154767 3.404294 3.865156 39 H 3.866627 3.404550 2.153595 1.080271 2.140981 40 H 3.389469 3.864752 3.382847 2.135734 1.079689 41 H 8.292043 9.097086 8.723697 7.447542 6.451499 42 H 11.896183 12.906401 12.750958 11.553166 10.421503 43 H 10.989644 12.152013 12.267996 11.239109 9.976993 44 H 6.707769 7.882229 8.227596 7.486559 6.241575 45 H 5.327720 6.376323 6.604960 5.856062 4.697709 46 H 6.382612 7.360660 7.230439 6.076176 4.853378 47 H 6.764403 7.911267 8.054301 7.089260 5.785102 48 H 7.792266 8.883090 8.866918 7.751694 6.479494 26 27 28 29 30 26 C 0.000000 27 C 1.391651 0.000000 28 C 2.399020 1.382356 0.000000 29 C 2.819140 2.426019 1.382410 0.000000 30 C 2.438969 2.783719 2.376131 1.387801 0.000000 31 C 1.389856 2.372561 2.709889 2.386045 1.380818 32 H 5.136599 5.140223 5.713041 6.255459 6.248693 33 H 3.365794 4.281754 4.707350 4.414923 3.521877 34 H 3.180847 3.594201 4.975775 5.857017 5.614813 35 H 2.711758 3.942011 4.879016 4.950938 4.037374 36 H 7.250060 8.267751 9.537291 9.948632 9.126518 37 H 8.313957 9.144988 10.503511 11.124414 10.459338 38 H 10.032064 10.647328 12.029585 12.830020 12.332593 39 H 8.137482 8.209979 9.506259 10.621842 10.572802 40 H 5.887447 6.137285 7.481934 8.481281 8.307890 41 H 2.143146 1.078170 2.140702 3.396448 3.861762 42 H 3.898636 3.397897 2.142060 1.079711 2.157636 43 H 3.402051 3.862874 3.370239 2.158374 1.079707 44 H 2.906495 4.206939 5.186078 5.247808 4.273527 45 H 3.442610 4.433408 5.668519 6.125201 5.452209 46 H 3.352801 3.603694 4.700334 5.463914 5.302057 47 H 3.984222 4.601665 5.504226 5.885940 5.416664 48 H 2.649803 3.029429 3.776172 4.185404 3.914150 31 32 33 34 35 31 C 0.000000 32 H 5.712473 0.000000 33 H 2.898118 4.156248 0.000000 34 H 4.414429 5.405004 5.239607 0.000000 35 H 2.802054 7.002125 4.372019 3.487233 0.000000 36 H 7.779617 9.421462 8.071999 5.262125 5.199019 37 H 9.084848 9.427293 9.049927 5.685511 6.811624 38 H 10.980480 10.389654 10.851360 7.055547 8.925336 39 H 9.413330 8.498179 9.836705 5.001135 8.048506 40 H 7.106764 7.307880 7.807350 2.747561 5.599852 41 H 3.358403 5.077352 4.989965 3.160773 4.419384 42 H 3.376646 6.939644 5.189824 6.906958 5.947444 43 H 2.130211 6.926013 3.750811 6.531753 4.527014 44 H 2.981474 5.156776 2.546579 3.531572 2.443449 45 H 4.131307 4.681229 3.707965 2.395381 3.256592 46 H 4.335941 7.464649 6.371613 2.582775 3.052894 47 H 4.474731 8.589413 6.654228 3.856288 2.501398 48 H 3.167998 7.595494 5.725536 3.670703 2.475633 36 37 38 39 40 36 H 0.000000 37 H 2.279684 0.000000 38 H 4.686753 2.449322 0.000000 39 H 6.290928 4.946828 4.296885 0.000000 40 H 4.756891 4.287923 4.944817 2.464654 0.000000 41 H 8.187086 8.839565 10.142905 7.386931 5.463412 42 H 11.001884 12.202283 13.901093 11.604093 9.501422 43 H 9.623782 11.084559 13.059004 11.522116 9.219286 44 H 5.559650 6.698705 8.677653 8.036105 5.840649 45 H 4.887536 5.498841 7.213817 6.388536 4.361714 46 H 5.794442 6.820994 8.382221 6.298893 3.975542 47 H 5.412735 6.954060 8.838002 7.499524 5.124797 48 H 6.711301 8.080131 9.871392 8.006126 5.636793 41 42 43 44 45 41 H 0.000000 42 H 4.277243 0.000000 43 H 4.941019 2.515646 0.000000 44 H 4.668868 6.257362 4.725449 0.000000 45 H 4.482054 7.182288 6.119485 1.764871 0.000000 46 H 3.370662 6.413019 6.162728 4.658942 4.357063 47 H 4.718916 6.786043 6.037746 4.760670 4.922573 48 H 3.316949 5.072864 4.665379 4.420335 4.784274 46 47 48 46 H 0.000000 47 H 1.769257 0.000000 48 H 1.770193 1.765867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392224 0.0699958 0.0654591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9713935231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9315673388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.060039 0.002426 -0.007631 Rot= 0.999999 -0.000369 -0.000723 0.001519 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3206 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2559 487. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55964352 A.U. after 10 cycles NFock= 10 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 -0.000268332 0.000760236 -0.000253648 2 9 -0.000777502 0.000608435 0.000496290 3 9 -0.001117032 0.000454588 0.000665170 4 8 -0.002056396 -0.000281120 0.001068494 5 7 0.000546013 -0.000955601 0.001077805 6 7 0.000135637 -0.001179414 0.000407939 7 7 -0.001128776 -0.000234588 -0.000142158 8 7 -0.000065904 0.000728331 -0.000062503 9 7 -0.000604049 0.000605888 -0.000778882 10 6 -0.001962461 0.000090134 -0.000328980 11 6 0.001645892 0.001711028 -0.000177645 12 6 0.001289147 0.000288637 -0.000466271 13 6 0.000167931 -0.000065684 0.000126183 14 6 0.000737983 -0.000004058 0.000180599 15 6 0.000037618 -0.000142762 0.000243801 16 6 0.000391916 -0.000470242 -0.000512323 17 6 -0.000040126 -0.000110231 -0.000065883 18 6 0.000485529 -0.000145198 -0.000197264 19 6 0.000879739 -0.001027171 0.001366233 20 6 0.000358057 -0.000091605 0.000103894 21 6 0.000530092 -0.000360855 -0.000772117 22 6 0.000394281 -0.000023063 -0.000928501 23 6 0.000126760 0.000080811 -0.000023516 24 6 -0.000934317 0.000338089 0.000680979 25 6 -0.000590593 0.000333693 0.000218132 26 6 0.000035603 -0.000370101 -0.000751703 27 6 -0.000270908 -0.000095105 0.000298446 28 6 0.001002139 -0.000209259 -0.000734655 29 6 0.000123149 -0.000272223 0.000034855 30 6 0.000031577 -0.000241436 0.000269755 31 6 0.000603647 0.000005687 -0.000490505 32 1 -0.000217011 -0.000072627 -0.000023984 33 1 0.000116227 0.000157133 -0.000318016 34 1 0.000631413 0.000071607 -0.000793544 35 1 -0.000176735 0.000305138 -0.000087800 36 1 0.000099371 -0.000005479 -0.000124668 37 1 -0.000173619 0.000132016 -0.000034147 38 1 0.000347714 -0.000162761 0.000071872 39 1 0.000040642 -0.000028577 0.000304858 40 1 -0.000239813 0.000170409 -0.000104811 41 1 0.000061270 0.000170721 0.000195412 42 1 0.000160702 -0.000055676 0.000087814 43 1 -0.000081280 0.000076014 0.000092408 44 1 -0.000393828 0.000142013 -0.000423282 45 1 0.000052075 -0.000430419 0.000424662 46 1 0.000116362 0.000145253 -0.000028171 47 1 -0.000161261 -0.000322521 0.000021338 48 1 0.000111461 -0.000018086 0.000188037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056396 RMS 0.000550864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147342 RMS 0.000443749 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.74D-04 DEPred=-5.56D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.5227D-01 6.7492D-01 Trust test= 8.53D-01 RLast= 2.25D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00494 0.00638 0.00817 Eigenvalues --- 0.01185 0.01220 0.01386 0.01524 0.01692 Eigenvalues --- 0.01732 0.01742 0.01769 0.01847 0.01850 Eigenvalues --- 0.02053 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02460 Eigenvalues --- 0.02496 0.02554 0.02594 0.04336 0.04551 Eigenvalues --- 0.05040 0.05313 0.05424 0.05648 0.05690 Eigenvalues --- 0.05917 0.07012 0.07597 0.09625 0.12656 Eigenvalues --- 0.15582 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16169 0.16531 Eigenvalues --- 0.17492 0.18883 0.20266 0.21991 0.22324 Eigenvalues --- 0.22473 0.22839 0.23309 0.23487 0.23716 Eigenvalues --- 0.23794 0.24397 0.24650 0.24946 0.24978 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25192 Eigenvalues --- 0.26049 0.27679 0.27842 0.29511 0.30013 Eigenvalues --- 0.31071 0.31775 0.33642 0.34778 0.34957 Eigenvalues --- 0.34982 0.35053 0.35142 0.35213 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36198 0.36225 0.36296 0.36374 0.36490 Eigenvalues --- 0.38959 0.39741 0.41400 0.42163 0.42938 Eigenvalues --- 0.43572 0.43787 0.44962 0.46075 0.46747 Eigenvalues --- 0.47268 0.47335 0.47500 0.47834 0.47965 Eigenvalues --- 0.48488 0.48834 0.49049 0.49950 0.52555 Eigenvalues --- 0.53266 0.53681 0.54489 0.56811 0.60296 Eigenvalues --- 0.63837 0.65182 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.72845627D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57497 0.20147 0.26043 -0.03687 Iteration 1 RMS(Cart)= 0.02605662 RMS(Int)= 0.00007930 Iteration 2 RMS(Cart)= 0.00019047 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27198 -0.00012 0.00112 -0.00101 0.00010 3.27209 R2 3.23367 0.00048 0.00019 0.00094 0.00113 3.23479 R3 2.55973 0.00108 0.00049 0.00100 0.00149 2.56121 R4 2.54328 -0.00137 -0.00111 -0.00093 -0.00204 2.54124 R5 2.65847 -0.00097 -0.00118 -0.00066 -0.00184 2.65663 R6 1.83988 -0.00084 -0.00106 -0.00031 -0.00137 1.83852 R7 2.54971 -0.00095 0.00057 -0.00174 -0.00117 2.54854 R8 2.53420 0.00135 0.00044 0.00162 0.00206 2.53626 R9 2.72942 -0.00105 -0.00095 -0.00125 -0.00220 2.72722 R10 2.49240 -0.00003 -0.00011 -0.00003 -0.00014 2.49227 R11 2.56321 -0.00027 0.00010 -0.00042 -0.00032 2.56289 R12 2.49539 -0.00215 -0.00028 -0.00250 -0.00278 2.49261 R13 2.46019 -0.00047 -0.00060 0.00005 -0.00055 2.45965 R14 2.60154 -0.00053 -0.00015 -0.00046 -0.00061 2.60094 R15 2.19193 -0.00114 -0.00012 -0.00050 -0.00063 2.19131 R16 2.03650 -0.00023 0.00014 -0.00062 -0.00048 2.03602 R17 2.03551 0.00006 0.00007 0.00010 0.00017 2.03568 R18 2.92608 -0.00035 -0.00086 0.00026 -0.00061 2.92548 R19 2.05157 0.00042 0.00011 0.00078 0.00089 2.05246 R20 2.05345 0.00055 0.00035 0.00043 0.00078 2.05424 R21 2.95073 -0.00164 -0.00118 -0.00113 -0.00231 2.94841 R22 2.86680 -0.00015 0.00112 -0.00171 -0.00060 2.86621 R23 2.88965 0.00002 -0.00012 0.00015 0.00003 2.88969 R24 2.83619 -0.00135 -0.00113 -0.00084 -0.00198 2.83421 R25 2.05807 0.00034 0.00011 0.00055 0.00066 2.05873 R26 2.05695 0.00000 -0.00001 -0.00012 -0.00013 2.05682 R27 2.05599 0.00031 -0.00005 0.00063 0.00057 2.05657 R28 2.05723 -0.00018 0.00004 -0.00028 -0.00025 2.05699 R29 2.58333 0.00032 0.00012 0.00016 0.00028 2.58361 R30 2.03405 -0.00016 0.00005 -0.00034 -0.00029 2.03377 R31 2.76968 0.00018 -0.00017 0.00053 0.00036 2.77004 R32 2.69512 0.00073 0.00005 0.00113 0.00118 2.69630 R33 2.64458 -0.00068 -0.00007 -0.00095 -0.00102 2.64356 R34 2.64406 -0.00100 0.00001 -0.00141 -0.00141 2.64266 R35 2.60994 0.00027 -0.00018 0.00050 0.00032 2.61026 R36 2.04159 0.00019 0.00012 0.00028 0.00039 2.04198 R37 2.64474 -0.00090 0.00013 -0.00141 -0.00128 2.64347 R38 2.04104 0.00001 0.00009 -0.00005 0.00004 2.04108 R39 2.64238 -0.00064 0.00000 -0.00095 -0.00095 2.64144 R40 2.61166 0.00042 -0.00018 0.00071 0.00053 2.61219 R41 2.04142 -0.00006 0.00011 -0.00020 -0.00009 2.04133 R42 2.04032 0.00006 0.00005 0.00005 0.00010 2.04042 R43 2.62984 -0.00053 0.00017 -0.00092 -0.00075 2.62909 R44 2.62645 0.00018 0.00007 0.00001 0.00009 2.62653 R45 2.61227 -0.00013 0.00021 -0.00032 -0.00011 2.61216 R46 2.03745 -0.00000 -0.00010 0.00013 0.00003 2.03747 R47 2.61238 -0.00034 0.00012 -0.00043 -0.00031 2.61207 R48 2.62256 0.00018 -0.00019 0.00037 0.00017 2.62274 R49 2.04036 -0.00008 0.00004 -0.00018 -0.00014 2.04022 R50 2.60937 -0.00033 -0.00002 -0.00044 -0.00047 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-0.00043 -0.00087 -3.14091 D117 -0.00386 -0.00004 -0.00027 -0.00091 -0.00119 -0.00505 D118 3.13628 -0.00009 -0.00054 -0.00207 -0.00261 3.13367 D119 3.13951 0.00004 0.00014 0.00113 0.00127 3.14079 D120 -0.00353 -0.00000 -0.00013 -0.00002 -0.00015 -0.00367 D121 3.12297 -0.00008 -0.00119 -0.00141 -0.00261 3.12036 D122 0.00340 -0.00004 -0.00003 -0.00121 -0.00123 0.00217 D123 -0.01721 -0.00004 -0.00093 -0.00029 -0.00122 -0.01843 D124 -3.13677 0.00001 0.00024 -0.00008 0.00016 -3.13662 Item Value Threshold Converged? Maximum Force 0.002147 0.000002 NO RMS Force 0.000444 0.000001 NO Maximum Displacement 0.128226 0.000006 NO RMS Displacement 0.026097 0.000004 NO Predicted change in Energy=-8.637057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910289 8.067748 6.693950 2 9 0 -1.689380 11.044557 3.040418 3 9 0 2.311399 9.165548 -0.079436 4 8 0 1.180241 8.321549 4.492459 5 7 0 1.077919 11.288487 4.987664 6 7 0 2.358575 11.076711 5.353559 7 7 0 2.165978 13.019116 4.213910 8 7 0 -0.474471 7.330209 6.511240 9 7 0 3.581272 4.028407 12.033397 10 6 0 2.966704 12.141630 4.868281 11 6 0 0.983744 12.441715 4.307581 12 6 0 0.042865 10.315733 5.242984 13 6 0 0.063045 9.136698 4.239955 14 6 0 -1.256805 8.318990 4.393835 15 6 0 -1.261029 7.093908 3.478699 16 6 0 -1.426191 7.887871 5.820315 17 6 0 -2.176938 7.341563 8.059614 18 6 0 -0.876061 7.018500 7.790272 19 6 0 2.821564 4.535344 11.318898 20 6 0 0.071924 6.383534 8.710506 21 6 0 -0.192402 6.305848 10.082020 22 6 0 0.702807 5.698257 10.940734 23 6 0 1.891132 5.160006 10.435772 24 6 0 2.169715 5.236565 9.068167 25 6 0 1.264318 5.843682 8.218195 26 6 0 0.192364 9.633705 2.812813 27 6 0 1.216808 9.171731 1.992645 28 6 0 1.311226 9.628166 0.691302 29 6 0 0.419797 10.537302 0.153314 30 6 0 -0.604058 11.008392 0.963277 31 6 0 -0.695802 10.550219 2.262368 32 1 0 4.025511 12.293288 4.997707 33 1 0 0.048264 12.811548 3.922181 34 1 0 0.995638 7.859715 5.328622 35 1 0 -2.084997 8.974612 4.127148 36 1 0 -2.737526 7.180523 8.964084 37 1 0 -1.097688 6.735785 10.486049 38 1 0 0.492335 5.644583 11.998761 39 1 0 3.087495 4.819599 8.679964 40 1 0 1.471832 5.898344 7.159990 41 1 0 1.930570 8.460119 2.375571 42 1 0 0.528112 10.868420 -0.868572 43 1 0 -1.326397 11.724920 0.601693 44 1 0 -0.911174 10.833871 5.211591 45 1 0 0.193664 9.921950 6.244925 46 1 0 -0.410122 6.455379 3.708712 47 1 0 -2.176145 6.521533 3.617688 48 1 0 -1.198702 7.397133 2.435134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868296 0.000000 3 F 8.622641 5.410212 0.000000 4 O 4.652248 4.214015 4.784776 0.000000 5 N 5.402812 3.392524 5.630617 3.009721 0.000000 6 N 6.213810 4.662360 5.759532 3.117833 1.348632 7 N 7.512332 4.487734 5.770958 4.807952 2.185782 8 N 2.551580 5.226757 7.386917 2.792186 4.516543 9 N 9.325575 12.565023 13.218302 9.003430 10.421991 10 C 7.380286 5.120915 5.810886 4.233876 2.075960 11 C 6.323752 3.271597 5.633992 4.128990 1.342131 12 C 3.984953 2.895368 5.898926 2.415301 1.443183 13 C 4.000683 2.854787 4.869606 1.405828 2.493840 14 C 2.843881 3.073691 5.784366 2.439042 3.823805 15 C 3.742494 3.997899 5.451078 2.914552 5.034098 16 C 1.731514 4.214470 7.099937 2.957156 4.304424 17 C 1.711779 6.256373 9.471865 4.995560 5.967343 18 C 2.537899 6.279469 8.757968 4.099010 5.468586 19 C 8.168364 11.456514 12.313451 7.976814 9.419648 20 C 3.974503 7.548326 9.487778 4.772440 6.239403 21 C 4.687240 8.618611 10.849059 6.098392 7.238292 22 C 6.058393 9.834656 11.664211 6.977811 8.174987 23 C 6.746099 10.106397 11.260133 6.769320 8.240235 24 C 6.281636 9.217328 9.956687 5.606539 7.380263 25 C 4.969622 7.910930 8.998992 4.475265 6.333797 26 C 5.209789 2.362894 3.615880 2.349227 2.872714 27 C 6.352478 3.612649 2.343435 2.640685 3.670162 28 C 7.502525 4.065482 1.344767 4.021592 4.611922 29 C 7.743906 3.611275 2.348199 4.931128 4.936431 30 C 6.841543 2.343875 3.603223 4.781002 4.370720 31 C 5.541258 1.355334 4.055196 3.668762 3.334422 32 H 8.296852 6.168492 6.204702 4.911775 3.114164 33 H 6.240143 2.630432 5.867541 4.665477 2.124890 34 H 4.142905 4.752727 5.716950 0.972901 3.446665 35 H 2.844640 2.371111 6.087701 3.349884 4.012299 36 H 2.443466 7.149768 10.545957 6.053616 6.873493 37 H 4.409044 8.622821 11.364642 6.605053 7.462748 38 H 6.752082 10.685107 12.711768 7.998996 9.019537 39 H 7.104094 9.662976 9.809010 5.782427 7.714790 40 H 4.911873 7.310789 7.986788 3.615615 5.824759 41 H 6.498944 4.497264 2.582580 2.250202 3.943312 42 H 8.766875 4.497610 2.588942 5.970970 5.896969 43 H 7.280056 2.557740 4.499765 5.744931 5.020752 44 H 3.720925 2.316028 6.415859 3.347078 2.052635 45 H 3.643380 3.882649 6.712264 2.570165 2.056705 46 H 4.214524 4.810787 5.394605 2.574123 5.216217 47 H 3.520388 4.585622 6.387299 3.907763 5.932084 48 H 4.638617 3.729723 4.665958 3.278186 5.180835 6 7 8 9 10 6 N 0.000000 7 N 2.260272 0.000000 8 N 4.837629 6.679323 0.000000 9 N 9.787431 11.999178 7.605601 0.000000 10 C 1.318851 1.356224 6.139281 10.841631 0.000000 11 C 2.201696 1.319031 5.754129 11.714057 2.082441 12 C 2.440047 3.588159 3.284731 9.907597 3.467440 13 C 3.205187 4.415447 2.951451 9.960436 4.225594 14 C 4.647265 5.817130 2.464373 10.008945 5.716266 15 C 5.699066 6.884257 3.141785 10.296991 6.729350 16 C 4.971018 6.466366 1.301590 8.864115 6.188567 17 C 6.468767 8.116955 2.301301 7.741120 7.725432 18 C 5.733194 7.619170 1.376357 6.841972 7.039270 19 C 8.865050 11.085352 6.464418 1.159590 9.974323 20 C 6.206753 8.284648 2.455914 5.376221 7.503207 21 C 7.185190 9.223049 3.725499 4.820293 8.439157 22 C 7.930060 10.049179 4.865148 3.502552 9.138762 23 C 7.813757 10.027598 5.070287 2.586405 8.994270 24 C 6.923964 9.172345 4.232368 3.499247 8.121216 25 C 6.065322 8.266447 2.854268 4.818637 7.333771 26 C 3.637324 4.161638 4.407848 11.310315 4.267505 27 C 4.028440 4.542831 5.164235 11.526542 4.489067 28 C 4.993182 4.963659 6.506996 12.851208 5.148326 29 C 5.576054 5.069220 7.176934 13.910320 5.593882 30 C 5.296834 4.720458 6.657757 13.739896 5.411435 31 C 4.377428 4.253675 5.335763 12.502016 4.768367 32 H 2.094126 2.144534 6.868243 10.863081 1.077415 33 H 3.224289 2.147766 6.084534 12.466657 3.140252 34 H 3.493892 5.406634 1.959638 8.143613 4.736223 35 H 5.066383 5.868247 3.313872 10.912392 6.008241 36 H 7.361143 8.983188 3.340699 7.699593 8.598048 37 H 7.558561 9.458937 4.067044 5.622886 8.792142 38 H 8.783483 10.853051 5.821421 3.486367 9.958809 39 H 7.123745 9.382265 4.867661 3.480706 8.255644 40 H 5.555628 7.737353 2.501841 5.629964 6.816539 41 H 3.987249 4.921317 4.915758 10.753534 4.565161 42 H 6.489136 5.756711 8.245346 14.918725 6.362332 43 H 6.048093 5.188424 7.413637 14.628923 6.066971 44 H 3.281827 3.903784 3.762372 10.631719 4.106827 45 H 2.610526 4.196127 2.689693 8.928389 3.809446 46 H 5.632755 7.069241 2.936602 9.545774 6.714239 47 H 6.657821 7.837608 3.452867 10.497032 7.719998 48 H 5.891581 6.789095 4.140486 11.239355 6.766170 11 12 13 14 15 11 C 0.000000 12 C 2.506000 0.000000 13 C 3.431530 1.548095 0.000000 14 C 4.693012 2.529264 1.560234 0.000000 15 C 5.858762 3.897819 2.550621 1.529156 0.000000 16 C 5.369697 2.895850 2.504982 1.499800 2.478068 17 C 7.076667 4.659035 4.778057 3.903836 4.678141 18 C 6.708149 4.266713 4.239508 3.656777 4.329381 19 C 10.725989 8.834636 8.882191 8.882880 9.202311 20 C 7.544450 5.242780 5.250316 4.913772 5.445475 21 C 8.507427 6.288942 6.496821 6.127082 6.735491 22 C 9.463184 7.363487 7.558611 7.319166 7.841329 23 C 9.560406 7.547361 7.585785 7.509573 7.878893 24 C 8.716873 6.704733 6.554443 6.564431 6.816294 25 C 7.675003 5.508454 5.302208 5.206624 5.513915 26 C 3.278038 2.528486 1.516731 2.515591 3.001054 27 C 4.013234 3.640273 2.526420 3.551287 3.558845 28 C 4.593559 4.774862 3.793736 4.692279 4.561638 29 C 4.604646 5.108416 4.334697 5.070890 5.073492 30 C 3.969875 4.383399 3.832087 4.407686 4.699164 31 C 3.252927 3.079722 2.546516 3.136281 3.707428 32 H 3.122603 4.453353 5.122439 6.637964 7.568912 33 H 1.077234 2.823765 3.688594 4.701994 5.882374 34 H 4.694400 2.635741 1.919794 2.481584 3.016822 35 H 4.633631 2.751634 2.157100 1.089433 2.153243 36 H 7.950535 5.604168 5.829856 4.937187 5.681284 37 H 8.663917 6.450319 6.791567 6.296580 7.018396 38 H 10.276027 8.225702 8.519286 8.249051 8.818519 39 H 9.035493 7.161709 6.891902 7.034882 7.150894 40 H 7.154731 5.022965 4.582381 4.577837 4.738122 41 H 4.525732 3.902408 2.724212 3.775270 3.642763 42 H 5.429127 6.155652 5.414074 6.113792 6.028825 43 H 4.425399 5.040067 4.676152 5.097602 5.452312 44 H 2.644449 1.086114 2.184852 2.666986 4.136742 45 H 3.275171 1.087056 2.157217 2.846027 4.214968 46 H 6.175575 4.178698 2.774090 2.158544 1.088424 47 H 6.746066 4.686314 3.498610 2.162970 1.088287 48 H 5.806629 4.236005 2.806327 2.165573 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424156 0.000000 18 C 2.222426 1.367186 0.000000 19 C 7.714745 6.594151 5.682403 0.000000 20 C 3.586166 2.529597 1.465841 4.216638 0.000000 21 C 4.710325 3.016822 2.495470 3.707903 1.398911 22 C 5.962024 4.392521 3.763147 2.446325 2.416926 23 C 6.304628 5.191774 4.255588 1.426821 2.789818 24 C 5.523451 4.933720 3.753007 2.445897 2.417475 25 C 4.143354 3.756467 2.478818 3.708251 1.398433 26 C 3.835717 6.196485 5.723279 10.259603 6.735050 27 C 4.825433 7.188542 6.529087 10.538042 7.363047 28 C 6.068678 8.466869 7.873370 11.881236 8.739059 29 C 6.522427 8.914334 8.507898 12.902025 9.518421 30 C 5.831327 8.141105 7.912085 12.683617 9.047974 31 C 4.503394 6.789499 6.562259 11.426781 7.715514 32 H 7.057296 8.506775 7.723160 10.079317 8.021279 33 H 5.479008 7.210452 7.026799 11.441074 8.015484 34 H 2.471399 4.218061 3.204780 7.090053 3.803879 35 H 2.117036 4.259059 4.325086 9.772548 5.689741 36 H 3.478969 1.076224 2.206613 6.591328 2.931297 37 H 4.817083 2.723846 2.719607 4.571227 2.155139 38 H 6.847356 5.051895 4.633739 2.667946 3.396383 39 H 6.161595 5.870213 4.619144 2.667489 3.397130 40 H 3.761846 4.025634 2.676678 4.579963 2.144587 41 H 4.843715 7.101488 6.266931 9.807183 6.920851 42 H 7.579194 9.973390 9.579622 13.924877 10.586833 43 H 6.478188 8.692400 8.604002 13.555592 9.810125 44 H 3.052000 4.680770 4.605201 9.534358 5.745815 45 H 2.634711 3.946042 3.458674 7.852807 4.314429 46 H 2.746507 4.778840 4.146484 8.487948 5.025482 47 H 2.698310 4.516985 4.398596 9.393119 5.568631 48 H 3.428123 5.709186 5.378192 10.162364 6.482450 21 22 23 24 25 21 C 0.000000 22 C 1.381288 0.000000 23 C 2.403998 1.398862 0.000000 24 C 2.784037 2.423115 1.397790 0.000000 25 C 2.410285 2.783642 2.403738 1.382312 0.000000 26 C 8.004002 9.044965 9.000517 7.897734 6.688162 27 C 8.696961 9.612362 9.372035 8.152090 7.059436 28 C 10.073941 10.993872 10.735709 9.497106 8.424882 29 C 10.810143 11.826448 11.696542 10.518299 9.369397 30 C 10.268148 11.377833 11.408671 10.329426 9.099390 31 C 8.911512 10.040502 10.126755 9.097527 7.839990 32 H 8.915742 9.479153 9.220186 8.355235 7.719659 33 H 8.962459 10.014361 10.216121 9.400111 8.275608 34 H 5.140110 6.021083 5.845795 4.716308 3.533583 35 H 6.794461 8.057995 8.376130 7.515931 6.144696 36 H 2.914188 4.235581 5.260497 5.279282 4.284654 37 H 1.080568 2.127201 3.379149 3.864450 3.393830 38 H 2.140101 1.080094 2.152762 3.401245 3.863714 39 H 3.864249 3.401449 2.151750 1.080223 2.141483 40 H 3.387328 3.863348 3.384037 2.136851 1.079744 41 H 8.278722 9.082802 8.709716 7.432316 6.436295 42 H 11.884934 12.892664 12.737033 11.539125 10.409578 43 H 10.978565 12.138126 12.253967 11.225093 9.965534 44 H 6.688849 7.861459 8.205957 7.462900 6.218876 45 H 5.286637 6.336357 6.566636 5.816210 4.655359 46 H 6.378778 7.356220 7.226832 6.071641 4.849058 47 H 6.765304 7.911583 8.054984 7.088396 5.784542 48 H 7.789634 8.879591 8.863522 7.746703 6.474834 26 27 28 29 30 26 C 0.000000 27 C 1.391252 0.000000 28 C 2.398477 1.382296 0.000000 29 C 2.818005 2.425521 1.382246 0.000000 30 C 2.438204 2.783609 2.376406 1.387892 0.000000 31 C 1.389901 2.372984 2.710459 2.385966 1.380571 32 H 5.151714 5.163655 5.745898 6.289102 6.273795 33 H 3.368998 4.282158 4.708245 4.417532 3.525906 34 H 3.181444 3.591524 4.973103 5.855329 5.615108 35 H 2.710766 3.936607 4.875090 4.950490 4.042218 36 H 7.241581 8.258488 9.530072 9.943155 9.122345 37 H 8.303055 9.133928 10.493132 11.113942 10.449021 38 H 10.019218 10.634284 12.016579 12.816340 12.318866 39 H 8.122860 8.195166 9.491900 10.607191 10.558219 40 H 5.872641 6.122218 7.468688 8.468779 8.295853 41 H 2.142392 1.078183 2.141188 3.396402 3.861685 42 H 3.897415 3.397001 2.141191 1.079639 2.158025 43 H 3.401304 3.862825 3.370676 2.158859 1.079781 44 H 2.900402 4.201504 5.179363 5.238855 4.262975 45 H 3.444195 4.437515 5.672564 6.126787 5.450920 46 H 3.356693 3.601438 4.704719 5.476470 5.320241 47 H 3.992903 4.601787 5.511503 5.904846 5.445114 48 H 2.660820 3.029799 3.783940 4.205580 3.944764 31 32 33 34 35 31 C 0.000000 32 H 5.728103 0.000000 33 H 2.902107 4.152570 0.000000 34 H 4.416072 5.380167 5.234142 0.000000 35 H 2.808880 7.007837 4.394872 3.489533 0.000000 36 H 7.774091 9.360084 8.055424 5.254940 5.200048 37 H 9.074158 9.341033 9.017343 5.678405 6.813423 38 H 10.966964 10.281214 10.807115 7.046338 8.927151 39 H 9.398876 8.384205 9.784920 4.984943 8.046547 40 H 7.094031 7.217482 7.765459 2.725371 5.595764 41 H 3.358446 5.094856 4.986984 3.155169 4.411065 42 H 3.376684 6.976767 5.192043 6.904788 5.947442 43 H 2.129651 6.949166 3.754477 6.532650 4.535251 44 H 2.970650 5.152330 2.548393 3.534859 2.451677 45 H 4.128757 4.675665 3.710264 2.394908 3.251880 46 H 4.352153 7.444295 6.376251 2.563675 3.053985 47 H 4.500957 8.583597 6.678698 3.844247 2.507080 48 H 3.197610 7.604703 5.751706 3.660790 2.477270 36 37 38 39 40 36 H 0.000000 37 H 2.281061 0.000000 38 H 4.690456 2.450957 0.000000 39 H 6.291706 4.944641 4.293003 0.000000 40 H 4.755779 4.285605 4.943432 2.466653 0.000000 41 H 8.175389 8.827430 10.129242 7.371379 5.446448 42 H 10.997549 12.192182 13.887333 11.589357 9.489471 43 H 9.621456 11.074487 13.044978 11.507578 9.208167 44 H 5.546505 6.681991 8.658188 8.011893 5.816735 45 H 4.847796 5.459521 7.175772 6.351193 4.319776 46 H 5.793235 6.817893 8.378349 6.294636 3.970309 47 H 5.416028 6.955814 8.839243 7.498608 5.122889 48 H 6.711340 8.078664 9.868840 8.000816 5.630486 41 42 43 44 45 41 H 0.000000 42 H 4.276829 0.000000 43 H 4.940992 2.516838 0.000000 44 H 4.664034 6.248289 4.713549 0.000000 45 H 4.486166 7.183975 6.116155 1.766365 0.000000 46 H 3.357840 6.427032 6.185563 4.656274 4.337516 47 H 4.708086 6.806979 6.074005 4.768326 4.907260 48 H 3.305424 5.093741 4.701867 4.427477 4.777854 46 47 48 46 H 0.000000 47 H 1.769604 0.000000 48 H 1.769395 1.766495 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386042 0.0704168 0.0657461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1681734716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1283357860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.001675 -0.000173 0.002870 Rot= 1.000000 0.000080 -0.000134 -0.000052 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1303 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55972953 A.U. after 9 cycles NFock= 9 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 0.000013537 -0.000071275 -0.000136198 2 9 -0.000528402 -0.000061055 0.000071666 3 9 -0.000425392 0.000193415 0.000251255 4 8 -0.000547165 0.000064519 0.000212415 5 7 -0.000640295 -0.000847876 0.000218940 6 7 -0.000076904 0.000351878 -0.000297536 7 7 -0.000200302 -0.000574789 0.000293873 8 7 -0.000200821 -0.000131665 -0.000069209 9 7 -0.000406504 0.000143187 -0.000153079 10 6 0.000563767 0.000292054 -0.000084258 11 6 0.000084026 0.000439863 -0.000024171 12 6 0.000388334 0.000212002 -0.000041939 13 6 0.000362102 -0.000091449 0.000128567 14 6 0.000351031 0.000027456 0.000086517 15 6 -0.000067728 -0.000020861 0.000056758 16 6 -0.000110058 0.000113157 -0.000012381 17 6 0.000085287 0.000171445 0.000156465 18 6 0.000074293 -0.000120430 -0.000043139 19 6 0.000659222 -0.000216256 0.000169711 20 6 0.000070798 -0.000007188 0.000018770 21 6 0.000165681 -0.000150471 -0.000178116 22 6 -0.000018365 0.000070286 -0.000378947 23 6 -0.000085343 -0.000048839 0.000147336 24 6 -0.000319887 0.000122243 0.000143210 25 6 -0.000072921 0.000098394 0.000101023 26 6 0.000041419 0.000053081 -0.000184371 27 6 -0.000113837 -0.000145016 0.000059876 28 6 0.000384136 -0.000124510 -0.000386401 29 6 0.000063751 -0.000083021 0.000029264 30 6 -0.000000657 -0.000065070 0.000108966 31 6 0.000303668 0.000076900 -0.000210088 32 1 0.000045572 0.000018636 0.000014082 33 1 0.000052251 0.000009685 -0.000038914 34 1 0.000109864 0.000096469 -0.000145512 35 1 -0.000117560 0.000222278 -0.000131500 36 1 0.000012702 0.000039443 -0.000015132 37 1 -0.000058787 0.000017936 0.000017769 38 1 0.000086946 -0.000048818 0.000039064 39 1 0.000035383 -0.000022052 0.000070530 40 1 -0.000036386 0.000017595 -0.000026627 41 1 -0.000008692 0.000096841 0.000085905 42 1 0.000058087 -0.000020266 0.000020882 43 1 -0.000029876 0.000028065 0.000023430 44 1 -0.000020413 -0.000013264 -0.000117534 45 1 0.000023930 -0.000110525 0.000115818 46 1 0.000026180 0.000079399 -0.000006721 47 1 -0.000028758 -0.000075556 0.000014344 48 1 0.000053085 -0.000005976 0.000025337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847876 RMS 0.000204385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526511 RMS 0.000126432 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.60D-05 DEPred=-8.64D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 4.2426D-01 1.9104D-01 Trust test= 9.96D-01 RLast= 6.37D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00537 0.00731 0.00796 Eigenvalues --- 0.01152 0.01220 0.01369 0.01545 0.01710 Eigenvalues --- 0.01738 0.01746 0.01843 0.01847 0.01902 Eigenvalues --- 0.02094 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02226 0.02226 0.02228 0.02242 0.02256 Eigenvalues --- 0.02260 0.02262 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02388 0.02483 Eigenvalues --- 0.02519 0.02573 0.02670 0.04327 0.04604 Eigenvalues --- 0.05048 0.05341 0.05426 0.05630 0.05686 Eigenvalues --- 0.05906 0.07065 0.07462 0.09604 0.12690 Eigenvalues --- 0.15600 0.15860 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16059 0.16465 Eigenvalues --- 0.17331 0.18910 0.20685 0.21987 0.22270 Eigenvalues --- 0.22396 0.22826 0.23401 0.23517 0.23621 Eigenvalues --- 0.23761 0.24393 0.24542 0.24879 0.24957 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25102 Eigenvalues --- 0.26442 0.27796 0.29509 0.29621 0.30191 Eigenvalues --- 0.31082 0.33035 0.33621 0.34676 0.34961 Eigenvalues --- 0.34985 0.35044 0.35086 0.35354 0.35827 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36198 0.36219 0.36298 0.36465 0.36519 Eigenvalues --- 0.38404 0.39482 0.41252 0.42163 0.42925 Eigenvalues --- 0.43577 0.43845 0.44526 0.46070 0.46133 Eigenvalues --- 0.47191 0.47310 0.47479 0.47829 0.47937 Eigenvalues --- 0.48419 0.48860 0.48938 0.49868 0.52489 Eigenvalues --- 0.52865 0.53659 0.54508 0.56511 0.60202 Eigenvalues --- 0.64059 0.66052 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.06972659D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79817 0.32021 -0.14837 -0.15484 0.18483 Iteration 1 RMS(Cart)= 0.02199413 RMS(Int)= 0.00011308 Iteration 2 RMS(Cart)= 0.00019656 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27209 -0.00010 0.00024 -0.00103 -0.00079 3.27130 R2 3.23479 0.00015 0.00044 0.00033 0.00077 3.23556 R3 2.56121 0.00041 0.00054 0.00048 0.00102 2.56223 R4 2.54124 -0.00053 -0.00090 -0.00016 -0.00106 2.54018 R5 2.65663 -0.00043 -0.00083 -0.00013 -0.00096 2.65567 R6 1.83852 -0.00019 -0.00048 0.00002 -0.00047 1.83805 R7 2.54854 0.00022 -0.00057 0.00021 -0.00036 2.54818 R8 2.53626 0.00021 0.00094 -0.00001 0.00094 2.53720 R9 2.72722 -0.00036 -0.00097 -0.00023 -0.00120 2.72602 R10 2.49227 0.00008 -0.00012 0.00024 0.00012 2.49239 R11 2.56289 -0.00024 0.00002 -0.00063 -0.00062 2.56228 R12 2.49261 -0.00010 -0.00130 0.00018 -0.00112 2.49148 R13 2.45965 -0.00011 -0.00007 -0.00011 -0.00018 2.45947 R14 2.60094 -0.00011 -0.00002 -0.00044 -0.00046 2.60048 R15 2.19131 -0.00042 -0.00021 -0.00028 -0.00049 2.19082 R16 2.03602 0.00005 -0.00023 0.00008 -0.00015 2.03587 R17 2.03568 -0.00002 0.00006 -0.00006 0.00001 2.03568 R18 2.92548 -0.00014 0.00027 -0.00077 -0.00050 2.92498 R19 2.05246 0.00002 0.00031 0.00010 0.00040 2.05286 R20 2.05424 0.00015 -0.00002 0.00062 0.00059 2.05483 R21 2.94841 -0.00024 0.00130 -0.00323 -0.00193 2.94649 R22 2.86621 0.00008 -0.00064 0.00025 -0.00040 2.86581 R23 2.88969 -0.00003 0.00003 -0.00005 -0.00002 2.88967 R24 2.83421 -0.00012 0.00051 -0.00167 -0.00116 2.83305 R25 2.05873 0.00025 0.00024 0.00055 0.00080 2.05953 R26 2.05682 -0.00002 -0.00015 0.00006 -0.00009 2.05673 R27 2.05657 0.00006 0.00018 0.00025 0.00043 2.05699 R28 2.05699 -0.00002 -0.00001 -0.00018 -0.00019 2.05680 R29 2.58361 0.00004 -0.00015 0.00040 0.00026 2.58386 R30 2.03377 -0.00003 -0.00010 -0.00011 -0.00021 2.03356 R31 2.77004 0.00001 0.00017 0.00009 0.00026 2.77029 R32 2.69630 0.00021 0.00035 0.00057 0.00092 2.69723 R33 2.64356 -0.00019 -0.00034 -0.00043 -0.00076 2.64280 R34 2.64266 -0.00021 -0.00039 -0.00063 -0.00102 2.64163 R35 2.61026 -0.00003 0.00008 0.00010 0.00018 2.61044 R36 2.04198 0.00006 0.00015 0.00011 0.00026 2.04224 R37 2.64347 -0.00018 -0.00038 -0.00059 -0.00097 2.64250 R38 2.04108 0.00002 0.00002 0.00001 0.00003 2.04111 R39 2.64144 -0.00019 -0.00031 -0.00044 -0.00075 2.64069 R40 2.61219 0.00003 0.00014 0.00024 0.00038 2.61257 R41 2.04133 0.00001 -0.00001 -0.00005 -0.00007 2.04126 R42 2.04042 0.00002 0.00002 0.00005 0.00006 2.04049 R43 2.62909 -0.00011 -0.00027 -0.00032 -0.00059 2.62850 R44 2.62653 0.00011 -0.00018 0.00047 0.00029 2.62682 R45 2.61216 0.00004 0.00002 -0.00012 -0.00010 2.61206 R46 2.03747 -0.00004 0.00005 -0.00010 -0.00004 2.03743 R47 2.61207 -0.00013 0.00005 -0.00051 -0.00046 2.61160 R48 2.62274 0.00008 0.00000 0.00031 0.00031 2.62305 R49 2.04022 -0.00002 -0.00003 -0.00010 -0.00013 2.04009 R50 2.60890 -0.00010 -0.00017 -0.00019 -0.00036 2.60854 R51 2.04049 0.00003 0.00004 0.00007 0.00012 2.04061 A1 1.56206 -0.00003 0.00014 -0.00067 -0.00053 1.56153 A2 1.85337 0.00011 0.00100 0.00077 0.00177 1.85514 A3 1.91669 -0.00037 0.00076 -0.00059 0.00017 1.91686 A4 2.12611 0.00023 -0.00111 0.00110 -0.00002 2.12609 A5 2.23761 0.00015 0.00038 -0.00048 -0.00011 2.23750 A6 1.78364 0.00041 -0.00183 0.00081 -0.00102 1.78262 A7 1.78410 0.00043 -0.00121 0.00075 -0.00046 1.78363 A8 1.95733 0.00014 0.00084 -0.00023 0.00061 1.95794 A9 2.01277 -0.00043 0.00204 -0.00087 0.00117 2.01395 A10 2.12069 0.00023 -0.00106 0.00040 -0.00066 2.12003 A11 2.14969 0.00021 -0.00098 0.00047 -0.00051 2.14918 A12 1.92754 -0.00004 0.00024 -0.00010 0.00014 1.92768 A13 2.13793 0.00006 0.00012 0.00086 0.00098 2.13892 A14 2.21762 -0.00003 -0.00036 -0.00074 -0.00110 2.21652 A15 1.97075 0.00014 0.00060 0.00099 0.00159 1.97234 A16 1.87897 -0.00002 -0.00015 -0.00048 -0.00063 1.87834 A17 1.88361 -0.00001 -0.00059 0.00068 0.00009 1.88370 A18 1.93484 -0.00005 -0.00069 0.00003 -0.00066 1.93417 A19 1.89598 -0.00012 0.00025 -0.00167 -0.00142 1.89456 A20 1.89791 0.00007 0.00060 0.00048 0.00108 1.89899 A21 1.91303 -0.00018 0.00128 -0.00231 -0.00103 1.91200 A22 1.92906 0.00008 0.00209 -0.00360 -0.00151 1.92756 A23 1.86633 0.00006 -0.00172 0.00236 0.00064 1.86697 A24 1.90099 -0.00001 0.00140 -0.00151 -0.00012 1.90087 A25 1.94034 0.00025 -0.00100 0.00335 0.00235 1.94269 A26 1.91417 -0.00020 -0.00208 0.00173 -0.00035 1.91382 A27 1.94248 0.00007 -0.00020 0.00040 0.00020 1.94268 A28 1.91771 -0.00004 0.00404 -0.00645 -0.00242 1.91529 A29 1.87920 -0.00007 -0.00190 0.00175 -0.00014 1.87906 A30 1.91622 -0.00008 -0.00018 -0.00127 -0.00146 1.91476 A31 1.91085 0.00004 -0.00073 0.00248 0.00175 1.91259 A32 1.89648 0.00008 -0.00110 0.00327 0.00218 1.89866 A33 1.91917 -0.00010 -0.00040 -0.00048 -0.00087 1.91830 A34 1.92543 0.00008 0.00073 0.00054 0.00127 1.92671 A35 1.92881 0.00000 -0.00037 0.00005 -0.00032 1.92849 A36 1.89847 0.00002 0.00021 -0.00019 0.00001 1.89848 A37 1.89786 -0.00000 -0.00042 -0.00034 -0.00075 1.89710 A38 1.89346 0.00001 0.00024 0.00041 0.00065 1.89412 A39 1.98602 -0.00001 -0.00063 0.00096 0.00033 1.98635 A40 2.14936 0.00028 -0.00110 0.00295 0.00185 2.15121 A41 2.14773 -0.00027 0.00168 -0.00384 -0.00216 2.14557 A42 1.92912 -0.00001 0.00009 0.00046 0.00056 1.92968 A43 2.10692 -0.00000 0.00033 -0.00077 -0.00043 2.10649 A44 2.24699 0.00002 -0.00046 0.00033 -0.00012 2.24686 A45 1.99017 -0.00009 -0.00044 -0.00051 -0.00095 1.98922 A46 2.08610 -0.00005 0.00027 -0.00027 0.00000 2.08610 A47 2.20686 0.00014 0.00017 0.00079 0.00096 2.20782 A48 2.11455 0.00010 0.00022 0.00055 0.00077 2.11531 A49 2.09168 0.00002 0.00016 0.00006 0.00022 2.09190 A50 2.07696 -0.00011 -0.00038 -0.00061 -0.00098 2.07597 A51 2.10769 0.00005 0.00020 0.00033 0.00052 2.10822 A52 2.09762 -0.00003 -0.00038 -0.00011 -0.00049 2.09713 A53 2.07777 -0.00002 0.00017 -0.00022 -0.00004 2.07773 A54 2.08909 0.00014 0.00039 0.00051 0.00090 2.08998 A55 2.09965 0.00004 0.00042 0.00032 0.00074 2.10039 A56 2.09442 -0.00017 -0.00081 -0.00083 -0.00164 2.09278 A57 2.09322 0.00016 0.00027 0.00061 0.00088 2.09410 A58 2.09393 0.00009 0.00050 0.00039 0.00090 2.09482 A59 2.09603 -0.00024 -0.00077 -0.00101 -0.00178 2.09425 A60 2.08878 0.00016 0.00057 0.00069 0.00126 2.09003 A61 2.09417 -0.00016 -0.00076 -0.00080 -0.00157 2.09260 A62 2.10023 0.00000 0.00019 0.00012 0.00031 2.10055 A63 2.10780 0.00001 -0.00001 0.00010 0.00009 2.10789 A64 2.08214 -0.00005 -0.00041 -0.00030 -0.00070 2.08144 A65 2.09322 0.00004 0.00042 0.00020 0.00062 2.09383 A66 2.10443 -0.00024 -0.00043 -0.00104 -0.00147 2.10296 A67 2.13440 0.00018 -0.00001 0.00074 0.00073 2.13513 A68 2.04432 0.00006 0.00044 0.00029 0.00074 2.04506 A69 2.08937 0.00001 -0.00011 -0.00011 -0.00022 2.08915 A70 2.09123 -0.00009 -0.00034 -0.00015 -0.00048 2.09074 A71 2.10259 0.00008 0.00043 0.00026 0.00070 2.10329 A72 2.06779 0.00009 0.00033 0.00002 0.00035 2.06814 A73 2.07470 -0.00005 -0.00004 -0.00021 -0.00025 2.07445 A74 2.14070 -0.00005 -0.00029 0.00019 -0.00010 2.14059 A75 2.06220 0.00005 0.00028 -0.00009 0.00019 2.06239 A76 2.10065 -0.00008 -0.00055 0.00004 -0.00051 2.10015 A77 2.12032 0.00004 0.00027 0.00006 0.00032 2.12064 A78 2.07776 0.00003 -0.00006 0.00022 0.00016 2.07792 A79 2.12153 0.00002 0.00031 -0.00006 0.00025 2.12178 A80 2.08389 -0.00005 -0.00025 -0.00015 -0.00040 2.08349 A81 2.07329 0.00016 0.00022 0.00066 0.00088 2.07417 A82 2.05766 -0.00005 0.00005 -0.00007 -0.00003 2.05763 A83 2.15200 -0.00010 -0.00026 -0.00049 -0.00075 2.15125 A84 3.14546 -0.00034 -0.00230 -0.00953 -0.01183 3.13363 A85 3.13964 0.00013 0.00289 0.00041 0.00330 3.14294 D1 -0.00100 0.00009 0.00226 -0.00155 0.00071 -0.00029 D2 3.12812 0.00008 -0.00266 0.00536 0.00270 3.13082 D3 0.00747 -0.00009 -0.00167 0.00030 -0.00137 0.00610 D4 -3.11699 -0.00004 0.00001 -0.00122 -0.00121 -3.11820 D5 1.24288 -0.00013 -0.00874 0.00864 -0.00010 1.24278 D6 -0.85256 -0.00005 -0.01261 0.01425 0.00165 -0.85092 D7 -2.93519 0.00010 -0.01025 0.01277 0.00252 -2.93266 D8 0.00672 -0.00001 -0.00022 0.00050 0.00028 0.00700 D9 3.07448 0.00003 0.00007 0.00084 0.00091 3.07539 D10 -0.00852 0.00001 -0.00020 0.00007 -0.00013 -0.00865 D11 -3.13651 -0.00001 -0.00062 -0.00136 -0.00199 -3.13850 D12 -3.07026 -0.00003 -0.00043 -0.00039 -0.00082 -3.07108 D13 0.08493 -0.00004 -0.00085 -0.00182 -0.00268 0.08226 D14 -1.36300 0.00008 -0.00429 0.01193 0.00764 -1.35536 D15 2.77868 0.00007 -0.00371 0.01159 0.00788 2.78656 D16 0.73287 0.00001 -0.00402 0.01092 0.00690 0.73977 D17 1.69017 0.00010 -0.00395 0.01236 0.00841 1.69857 D18 -0.45135 0.00008 -0.00336 0.01202 0.00865 -0.44269 D19 -2.49715 0.00002 -0.00367 0.01134 0.00767 -2.48948 D20 -0.00301 0.00000 0.00057 -0.00092 -0.00036 -0.00336 D21 3.13068 -0.00001 0.00021 -0.00037 -0.00016 3.13052 D22 -0.00185 -0.00000 -0.00068 0.00096 0.00028 -0.00157 D23 -3.13539 0.00002 -0.00031 0.00040 0.00009 -3.13530 D24 0.00611 -0.00000 0.00049 -0.00058 -0.00008 0.00603 D25 3.13333 0.00001 0.00095 0.00095 0.00190 3.13523 D26 -0.00580 -0.00006 -0.00218 0.00235 0.00017 -0.00562 D27 -3.13493 -0.00005 0.00275 -0.00460 -0.00185 -3.13678 D28 0.01187 -0.00001 0.00085 -0.00214 -0.00129 0.01058 D29 -3.14066 0.00002 0.00068 -0.00038 0.00030 -3.14036 D30 1.24462 0.00001 -0.00338 -0.00166 -0.00504 1.23958 D31 -2.92607 -0.00001 0.00084 -0.00843 -0.00759 -2.93366 D32 -0.81496 -0.00010 -0.00146 -0.00516 -0.00661 -0.82157 D33 -2.92854 0.00005 -0.00367 -0.00156 -0.00522 -2.93376 D34 -0.81604 0.00003 0.00056 -0.00833 -0.00777 -0.82381 D35 1.29507 -0.00006 -0.00174 -0.00506 -0.00679 1.28828 D36 -0.84413 0.00003 -0.00319 -0.00200 -0.00518 -0.84932 D37 1.26836 0.00001 0.00104 -0.00877 -0.00773 1.26063 D38 -2.90371 -0.00009 -0.00126 -0.00550 -0.00676 -2.91047 D39 -0.98528 -0.00001 -0.00409 -0.00322 -0.00731 -0.99259 D40 1.14101 -0.00010 -0.00170 -0.00897 -0.01067 1.13034 D41 -3.07954 -0.00006 -0.00188 -0.00760 -0.00948 -3.08902 D42 -3.08793 0.00017 -0.00785 0.00282 -0.00504 -3.09297 D43 -0.96164 0.00008 -0.00547 -0.00293 -0.00840 -0.97004 D44 1.10099 0.00012 -0.00564 -0.00157 -0.00720 1.09379 D45 1.06818 -0.00001 -0.00621 -0.00143 -0.00764 1.06054 D46 -3.08871 -0.00010 -0.00382 -0.00718 -0.01100 -3.09971 D47 -1.02608 -0.00006 -0.00399 -0.00582 -0.00981 -1.03588 D48 0.09440 -0.00013 -0.00455 -0.01571 -0.02026 0.07414 D49 -3.05563 -0.00020 -0.00419 -0.01686 -0.02105 -3.07668 D50 2.18202 -0.00017 -0.00463 -0.01515 -0.01977 2.16224 D51 -0.96801 -0.00024 -0.00427 -0.01630 -0.02056 -0.98857 D52 -1.99782 -0.00016 -0.00489 -0.01374 -0.01864 -2.01646 D53 1.13534 -0.00022 -0.00453 -0.01489 -0.01943 1.11591 D54 1.02178 -0.00005 0.00194 -0.00676 -0.00482 1.01696 D55 3.11573 -0.00004 0.00240 -0.00696 -0.00456 3.11118 D56 -1.07355 0.00002 0.00294 -0.00606 -0.00312 -1.07668 D57 -1.10537 0.00001 -0.00290 0.00199 -0.00091 -1.10628 D58 0.98858 0.00002 -0.00244 0.00179 -0.00064 0.98794 D59 3.08248 0.00008 -0.00190 0.00269 0.00079 3.08327 D60 3.09720 -0.00006 -0.00100 -0.00275 -0.00375 3.09345 D61 -1.09203 -0.00006 -0.00054 -0.00295 -0.00349 -1.09552 D62 1.00187 0.00000 -0.00000 -0.00206 -0.00206 0.99981 D63 2.31690 -0.00006 -0.00495 -0.00195 -0.00690 2.31000 D64 -0.83830 -0.00007 -0.01034 0.00563 -0.00471 -0.84301 D65 -1.82441 -0.00005 -0.00266 -0.00655 -0.00921 -1.83361 D66 1.30357 -0.00006 -0.00804 0.00103 -0.00701 1.29656 D67 0.26499 -0.00000 -0.00432 -0.00230 -0.00662 0.25837 D68 -2.89021 -0.00001 -0.00971 0.00528 -0.00443 -2.89464 D69 -0.01241 0.00008 0.00086 0.00094 0.00179 -0.01061 D70 3.14102 0.00005 0.00104 -0.00096 0.00008 3.14110 D71 3.11030 0.00002 -0.00098 0.00260 0.00161 3.11192 D72 -0.01946 -0.00001 -0.00079 0.00070 -0.00010 -0.01956 D73 2.90468 0.00007 -0.00205 0.01080 0.00875 2.91343 D74 -0.23641 0.00008 -0.00229 0.01142 0.00914 -0.22727 D75 -0.24933 0.00010 -0.00225 0.01279 0.01054 -0.23878 D76 2.89277 0.00011 -0.00249 0.01342 0.01093 2.90370 D77 3.13449 0.00001 -0.00054 0.00144 0.00091 3.13540 D78 -0.02286 0.00001 -0.00106 0.00165 0.00058 -0.02228 D79 -0.00760 0.00001 -0.00030 0.00082 0.00052 -0.00708 D80 3.11823 0.00001 -0.00083 0.00103 0.00020 3.11843 D81 -3.13773 -0.00001 0.00061 -0.00130 -0.00069 -3.13842 D82 -0.00370 -0.00000 0.00045 -0.00074 -0.00029 -0.00398 D83 0.00435 -0.00001 0.00037 -0.00069 -0.00031 0.00404 D84 3.13839 -0.00000 0.00022 -0.00012 0.00009 3.13848 D85 0.00582 -0.00000 -0.00002 -0.00037 -0.00038 0.00543 D86 3.13897 -0.00001 -0.00016 -0.00032 -0.00048 3.13849 D87 -3.12019 0.00000 0.00051 -0.00057 -0.00006 -3.12025 D88 0.01296 -0.00000 0.00037 -0.00053 -0.00015 0.01281 D89 3.13783 -0.00000 0.00025 -0.00033 -0.00009 3.13774 D90 -0.00073 -0.00000 0.00027 -0.00023 0.00004 -0.00069 D91 0.00465 -0.00000 0.00038 -0.00038 -0.00000 0.00465 D92 -3.13391 -0.00000 0.00040 -0.00028 0.00012 -3.13379 D93 -3.14102 0.00000 -0.00017 0.00047 0.00029 -3.14073 D94 0.00394 -0.00000 -0.00030 0.00002 -0.00028 0.00366 D95 -0.00246 0.00000 -0.00020 0.00037 0.00016 -0.00230 D96 -3.14069 -0.00000 -0.00033 -0.00008 -0.00041 -3.14110 D97 0.00061 0.00000 -0.00012 0.00010 -0.00002 0.00059 D98 -3.13338 -0.00000 0.00004 -0.00047 -0.00043 -3.13380 D99 3.13882 0.00001 0.00000 0.00055 0.00055 3.13937 D100 0.00484 0.00000 0.00016 -0.00002 0.00014 0.00498 D101 3.13211 0.00001 0.00036 0.00026 0.00062 3.13273 D102 -0.00851 -0.00007 -0.00111 -0.00149 -0.00261 -0.01112 D103 -0.00147 0.00007 0.00002 0.00135 0.00137 -0.00010 D104 3.14109 -0.00001 -0.00145 -0.00040 -0.00186 3.13924 D105 0.03292 -0.00018 -0.00056 -0.00513 -0.00569 0.02723 D106 -3.13228 0.00001 -0.00016 0.00038 0.00023 -3.13205 D107 -3.11683 -0.00024 -0.00022 -0.00625 -0.00647 -3.12330 D108 0.00116 -0.00005 0.00018 -0.00073 -0.00055 0.00061 D109 3.14120 -0.00003 0.00015 -0.00051 -0.00036 3.14084 D110 -0.00156 -0.00003 -0.00022 -0.00086 -0.00108 -0.00265 D111 -0.00138 0.00005 0.00164 0.00125 0.00289 0.00152 D112 3.13905 0.00004 0.00126 0.00091 0.00217 3.14122 D113 -3.13789 -0.00003 -0.00016 -0.00068 -0.00084 -3.13872 D114 -0.00049 0.00000 -0.00058 -0.00017 -0.00075 -0.00124 D115 0.00488 -0.00003 0.00022 -0.00033 -0.00011 0.00477 D116 -3.14091 0.00001 -0.00021 0.00018 -0.00002 -3.14094 D117 -0.00505 0.00004 -0.00002 0.00096 0.00094 -0.00411 D118 3.13367 0.00007 -0.00024 0.00161 0.00137 3.13504 D119 3.14079 0.00001 0.00042 0.00044 0.00085 -3.14154 D120 -0.00367 0.00004 0.00019 0.00109 0.00129 -0.00239 D121 3.12036 0.00019 0.00021 0.00504 0.00525 3.12561 D122 0.00217 -0.00000 -0.00019 -0.00043 -0.00062 0.00155 D123 -0.01843 0.00016 0.00043 0.00440 0.00483 -0.01360 D124 -3.13662 -0.00003 0.00003 -0.00108 -0.00104 -3.13766 Item Value Threshold Converged? Maximum Force 0.000527 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.100320 0.000006 NO RMS Displacement 0.021998 0.000004 NO Predicted change in Energy=-3.009713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911283 8.089295 6.707390 2 9 0 -1.723159 11.006982 3.003460 3 9 0 2.351011 9.168831 -0.045730 4 8 0 1.166175 8.329655 4.510064 5 7 0 1.072233 11.295664 4.993069 6 7 0 2.349270 11.075285 5.365762 7 7 0 2.174496 13.021180 4.227973 8 7 0 -0.481742 7.335822 6.509221 9 7 0 3.587247 4.011649 12.012941 10 6 0 2.965604 12.137819 4.885454 11 6 0 0.988878 12.450944 4.314080 12 6 0 0.030000 10.329771 5.241556 13 6 0 0.052847 9.145350 4.245360 14 6 0 -1.267777 8.330696 4.398456 15 6 0 -1.273179 7.104319 3.485080 16 6 0 -1.434304 7.899617 5.824641 17 6 0 -2.172810 7.359215 8.068722 18 6 0 -0.876113 7.026235 7.790750 19 6 0 2.834718 4.522280 11.293910 20 6 0 0.074618 6.385382 8.704262 21 6 0 -0.184327 6.299249 10.075886 22 6 0 0.714120 5.687054 10.928077 23 6 0 1.900666 5.151751 10.417252 24 6 0 2.173259 5.236614 9.049336 25 6 0 1.265009 5.848453 8.205489 26 6 0 0.189828 9.630751 2.815165 27 6 0 1.231353 9.177094 2.012585 28 6 0 1.334559 9.622194 0.708045 29 6 0 0.434924 10.510568 0.150036 30 6 0 -0.607148 10.972195 0.942302 31 6 0 -0.707309 10.526378 2.244864 32 1 0 4.024453 12.283047 5.021097 33 1 0 0.058630 12.827082 3.922161 34 1 0 0.976685 7.872708 5.347529 35 1 0 -2.094839 8.988441 4.131771 36 1 0 -2.728140 7.203269 8.977190 37 1 0 -1.088400 6.726696 10.485602 38 1 0 0.508145 5.627116 11.986670 39 1 0 3.090093 4.822180 8.656311 40 1 0 1.468740 5.909586 7.146868 41 1 0 1.952852 8.483067 2.412831 42 1 0 0.550958 10.833129 -0.873664 43 1 0 -1.337660 11.671833 0.564252 44 1 0 -0.920852 10.853247 5.197292 45 1 0 0.168515 9.939024 6.246793 46 1 0 -0.420806 6.467594 3.714438 47 1 0 -2.187245 6.530348 3.626161 48 1 0 -1.212151 7.406356 2.441199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862472 0.000000 3 F 8.629124 5.410658 0.000000 4 O 4.638068 4.217367 4.781560 0.000000 5 N 5.393338 3.443269 5.616777 3.006548 0.000000 6 N 6.195928 4.708484 5.737492 3.109730 1.348440 7 N 7.505741 4.555013 5.756413 4.806942 2.185809 8 N 2.551404 5.225792 7.372368 2.774881 4.515962 9 N 9.327752 12.581965 13.173320 8.988878 10.424048 10 C 7.365310 5.177373 5.788712 4.228590 2.075008 11 C 6.321643 3.340344 5.624555 4.129754 1.342627 12 C 3.977379 2.922543 5.889845 2.413802 1.442548 13 C 3.995361 2.856954 4.867809 1.405321 2.494407 14 C 2.844391 3.052195 5.792140 2.436509 3.823643 15 C 3.746578 3.957931 5.464758 2.915902 5.034119 16 C 1.731095 4.206925 7.099351 2.945427 4.302020 17 C 1.712187 6.258216 9.464883 4.975401 5.956977 18 C 2.538835 6.283469 8.741595 4.078326 5.463616 19 C 8.171676 11.469837 12.264251 7.956174 9.417307 20 C 3.975729 7.555815 9.460017 4.750052 6.235307 21 C 4.689064 8.634232 10.821717 6.076576 7.237274 22 C 6.060405 9.850966 11.628698 6.955472 8.173681 23 C 6.748859 10.118308 11.216673 6.747846 8.237459 24 C 6.282919 9.221271 9.910305 5.584452 7.374120 25 C 4.970623 7.912059 8.960297 4.452224 6.326841 26 C 5.209836 2.364104 3.615080 2.349210 2.879902 27 C 6.354993 3.613788 2.343153 2.638143 3.660183 28 C 7.507936 4.066474 1.344206 4.019249 4.607684 29 C 7.749746 3.611894 2.347333 4.929600 4.947475 30 C 6.845173 2.344155 3.602643 4.780860 4.397007 31 C 5.541752 1.355876 4.055007 3.669696 3.363213 32 H 8.278621 6.223685 6.178308 4.905122 3.113087 33 H 6.246960 2.707684 5.863614 4.668954 2.125906 34 H 4.124612 4.754734 5.714539 0.972654 3.442586 35 H 2.847605 2.342165 6.103249 3.348331 4.011914 36 H 2.443476 7.152878 10.539179 6.032383 6.860302 37 H 4.410721 8.643276 11.344714 6.584803 7.464028 38 H 6.754673 10.706061 12.677482 7.977240 9.020038 39 H 7.105551 9.663017 9.755262 5.761528 7.706951 40 H 4.912115 7.303389 7.945725 3.591798 5.814285 41 H 6.500624 4.498005 2.583278 2.245169 3.917119 42 H 8.774287 4.498213 2.587578 5.969121 5.907980 43 H 7.283476 2.557415 4.499266 5.745327 5.056037 44 H 3.725808 2.340990 6.405594 3.346115 2.051786 45 H 3.621989 3.903611 6.704650 2.569362 2.056453 46 H 4.217838 4.775737 5.396158 2.572703 5.212900 47 H 3.528246 4.543499 6.406258 3.906944 5.933032 48 H 4.642612 3.679915 4.689058 3.284679 5.182390 6 7 8 9 10 6 N 0.000000 7 N 2.260889 0.000000 8 N 4.827600 6.677050 0.000000 9 N 9.778166 11.990548 7.609056 0.000000 10 C 1.318917 1.355898 6.130252 10.826918 0.000000 11 C 2.202076 1.318436 5.757243 11.715190 2.081337 12 C 2.439310 3.587464 3.291289 9.920903 3.466067 13 C 3.202110 4.418569 2.947074 9.959025 4.224777 14 C 4.642357 5.820562 2.462307 10.010284 5.714268 15 C 5.694530 6.888221 3.134549 10.291392 6.727885 16 C 4.960935 6.465539 1.301495 8.867205 6.180908 17 C 6.447044 8.106064 2.300500 7.742177 7.705293 18 C 5.716509 7.611765 1.376114 6.843698 7.023377 19 C 8.849885 11.072247 6.465924 1.159332 9.953987 20 C 6.189896 8.275293 2.455825 5.377781 7.485427 21 C 7.170419 9.216642 3.726129 4.817683 8.423274 22 C 7.914929 10.040592 4.865677 3.498395 9.121120 23 C 7.797888 10.015492 5.071365 2.586621 8.974410 24 C 6.905778 9.156692 4.231771 3.504691 8.098910 25 C 6.046441 8.252019 2.853196 4.823207 7.312372 26 C 3.640798 4.174917 4.400427 11.301143 4.275092 27 C 4.012064 4.535908 5.152156 11.499529 4.475141 28 C 4.983517 4.964725 6.494621 12.820043 5.141928 29 C 5.584570 5.094983 7.166487 13.888902 5.610390 30 C 5.321469 4.767758 6.650528 13.733215 5.447172 31 C 4.402724 4.296691 5.330598 12.502009 4.802057 32 H 2.093733 2.143882 6.855315 10.839421 1.077335 33 H 3.224873 2.146645 6.094163 12.474923 3.139031 34 H 3.484369 5.403233 1.940305 8.133297 4.728687 35 H 5.062387 5.873624 3.314438 10.916382 6.007886 36 H 7.335872 8.968778 3.339871 7.699762 8.573844 37 H 7.545897 9.456476 4.068251 5.618356 8.779342 38 H 8.769761 10.846487 5.822542 3.477253 9.942616 39 H 7.104777 9.363338 4.866867 3.488709 8.231247 40 H 5.534629 7.719638 2.499024 5.636391 6.793047 41 H 3.949246 4.892682 4.901412 10.715734 4.527332 42 H 6.497923 5.783610 8.234357 14.893496 6.379669 43 H 6.083077 5.251555 7.407851 14.628931 6.116209 44 H 3.281979 3.901370 3.779717 10.657556 4.105107 45 H 2.612086 4.195149 2.695991 8.948182 3.809415 46 H 5.624145 7.067447 2.927174 9.537363 6.707496 47 H 6.653017 7.843332 3.445224 10.489361 7.718899 48 H 5.890487 6.796189 4.133676 11.232832 6.768660 11 12 13 14 15 11 C 0.000000 12 C 2.505800 0.000000 13 C 3.436252 1.547831 0.000000 14 C 4.698516 2.528110 1.559213 0.000000 15 C 5.864345 3.897053 2.549937 1.529145 0.000000 16 C 5.372912 2.896519 2.501519 1.499188 2.476289 17 C 7.072433 4.655044 4.770946 3.903039 4.678043 18 C 6.707674 4.269986 4.233604 3.655500 4.324645 19 C 10.723286 8.844455 8.876578 8.881541 9.193452 20 C 7.543249 5.248859 5.244016 4.911846 5.438133 21 C 8.509886 6.297760 6.492424 6.126487 6.728482 22 C 9.464177 7.372880 7.553529 7.317971 7.833020 23 C 9.558153 7.556396 7.579942 7.508037 7.870250 24 C 8.710451 6.710662 6.546186 6.560850 6.806409 25 C 7.668911 5.512926 5.293533 5.202887 5.504712 26 C 3.292220 2.530128 1.516521 2.514273 2.995335 27 C 4.009210 3.632928 2.524909 3.557305 3.568937 28 C 4.596174 4.770248 3.792462 4.696728 4.566389 29 C 4.627223 5.110796 4.333761 5.069528 5.063859 30 C 4.012840 4.393433 3.831860 4.399880 4.676513 31 C 3.295855 3.092320 2.546971 3.126197 3.683589 32 H 3.121342 4.451915 5.120602 6.634490 7.565941 33 H 1.077238 2.824568 3.695895 4.712080 5.891924 34 H 4.693444 2.635261 1.920383 2.479536 3.020103 35 H 4.640202 2.746949 2.156404 1.089854 2.154821 36 H 7.943482 5.597973 5.822008 4.936451 5.682427 37 H 8.670051 6.460107 6.789179 6.297486 7.013134 38 H 10.279317 8.236513 8.515465 8.248892 8.810918 39 H 9.025969 7.166469 6.882670 7.030650 7.140583 40 H 7.144531 5.023766 4.570960 4.572096 4.728022 41 H 4.504225 3.887076 2.721544 3.786605 3.668506 42 H 5.451769 6.157977 5.413051 6.112710 6.019148 43 H 4.481184 5.054582 4.676236 5.086178 5.421953 44 H 2.641925 1.086327 2.184302 2.668663 4.136456 45 H 3.273853 1.087368 2.156161 2.840071 4.212018 46 H 6.176347 4.177526 2.770669 2.157867 1.088377 47 H 6.753847 4.686287 3.498522 2.164051 1.088515 48 H 5.813784 4.234536 2.807013 2.165261 1.088411 16 17 18 19 20 16 C 0.000000 17 C 2.423494 0.000000 18 C 2.222602 1.367321 0.000000 19 C 7.716466 6.597376 5.684380 0.000000 20 C 3.586359 2.530453 1.465976 4.218480 0.000000 21 C 4.711338 3.017664 2.495781 3.708886 1.398508 22 C 5.962904 4.393905 3.763651 2.446930 2.417019 23 C 6.305940 5.194391 4.257077 1.427310 2.791171 24 C 5.523111 4.935114 3.753059 2.446613 2.417238 25 C 4.142705 3.757620 2.478625 3.709591 1.397891 26 C 3.832960 6.192075 5.716309 10.246025 6.725114 27 C 4.823841 7.181211 6.515734 10.506239 7.342358 28 C 6.067408 8.461813 7.860712 11.845680 8.718021 29 C 6.520140 8.912738 8.499407 12.876511 9.503776 30 C 5.827706 8.141915 7.908488 12.672949 9.041663 31 C 4.499245 6.789399 6.560210 11.422801 7.712528 32 H 7.046855 8.481639 7.701986 10.049535 7.996834 33 H 5.488915 7.216014 7.034881 11.446357 8.022733 34 H 2.457891 4.193790 3.180991 7.073690 3.780677 35 H 2.118408 4.261460 4.327086 9.774628 5.691233 36 H 3.478142 1.076115 2.206578 6.595475 2.932385 37 H 4.818708 2.723478 2.719745 4.572053 2.154595 38 H 6.848939 5.053514 4.634592 2.667118 3.396633 39 H 6.161099 5.871963 4.619290 2.666849 3.396909 40 H 3.759810 4.026428 2.675785 4.581317 2.143696 41 H 4.842901 7.090362 6.248794 9.764174 6.892761 42 H 7.577206 9.972625 9.570844 13.895763 10.570999 43 H 6.473844 8.695586 8.603307 13.551768 9.808204 44 H 3.062863 4.692629 4.623208 9.557939 5.766422 45 H 2.628008 3.931494 3.458236 7.869126 4.321614 46 H 2.744236 4.777478 4.139530 8.475321 5.015032 47 H 2.697246 4.519246 4.394176 9.383327 5.560949 48 H 3.426418 5.709125 5.373557 10.152120 6.474884 21 22 23 24 25 21 C 0.000000 22 C 1.381384 0.000000 23 C 2.404263 1.398350 0.000000 24 C 2.782304 2.421085 1.397392 0.000000 25 C 2.408772 2.782448 2.404444 1.382513 0.000000 26 C 7.997310 9.035871 8.987777 7.880820 6.672135 27 C 8.677728 9.588217 9.342900 8.119755 7.030863 28 C 10.055120 10.969017 10.703927 9.461176 8.393904 29 C 10.800055 11.811453 11.673948 10.489706 9.344233 30 C 10.268279 11.375156 11.399183 10.312689 9.083589 31 C 8.914429 10.041798 10.123047 9.087360 7.829564 32 H 8.892162 9.452927 9.191536 8.325013 7.691481 33 H 8.974406 10.024596 10.222036 9.400786 8.276685 34 H 5.116745 5.999044 5.827473 4.699377 3.514067 35 H 6.798111 8.060967 8.378038 7.515006 6.143556 36 H 2.914682 4.237219 5.263873 5.281729 4.286758 37 H 1.080706 2.127374 3.379296 3.862852 3.392457 38 H 2.140648 1.080109 2.151316 3.398975 3.862533 39 H 3.862481 3.399143 2.150411 1.080189 2.141823 40 H 3.385796 3.862190 3.384714 2.137434 1.079778 41 H 8.249789 9.047738 8.670130 7.391295 6.400720 42 H 11.873894 12.875939 12.711592 11.507335 10.382095 43 H 10.984809 12.142333 12.250708 11.213173 9.953600 44 H 6.714317 7.886988 8.228974 7.480530 6.234998 45 H 5.294754 6.347547 6.581114 5.829743 4.666001 46 H 6.368068 7.343970 7.214457 6.058516 4.836822 47 H 6.757518 7.902345 8.045525 7.078035 5.775230 48 H 7.782709 8.870943 8.853830 7.735390 6.464551 26 27 28 29 30 26 C 0.000000 27 C 1.390940 0.000000 28 C 2.398007 1.382242 0.000000 29 C 2.817280 2.425189 1.382001 0.000000 30 C 2.437675 2.783520 2.376470 1.388057 0.000000 31 C 1.390053 2.373380 2.710828 2.386054 1.380381 32 H 5.158018 5.147766 5.737429 6.305049 6.309250 33 H 3.385141 4.283010 4.714854 4.442608 3.572594 34 H 3.181624 3.590004 4.971277 5.853696 5.614390 35 H 2.713986 3.948429 4.887159 4.956893 4.039953 36 H 7.237248 8.251017 9.525517 9.942930 9.124847 37 H 8.300783 9.120181 10.481186 11.111351 10.456119 38 H 10.012338 10.611679 11.993789 12.804662 12.320381 39 H 8.102646 8.158387 9.449707 10.571868 10.535569 40 H 5.852037 6.090469 7.433701 8.437623 8.272603 41 H 2.141799 1.078160 2.141539 3.396337 3.861581 42 H 3.896612 3.396444 2.140607 1.079570 2.158305 43 H 3.400860 3.862800 3.370824 2.159205 1.079844 44 H 2.898730 4.193308 5.172593 5.237400 4.268196 45 H 3.445512 4.431554 5.669019 6.129281 5.459553 46 H 3.344717 3.601017 4.698000 5.457369 5.292532 47 H 3.990074 4.614727 5.520690 5.899268 5.424924 48 H 2.655811 3.047940 3.794666 4.195047 3.915089 31 32 33 34 35 31 C 0.000000 32 H 5.760463 0.000000 33 H 2.948428 4.151070 0.000000 34 H 4.416371 5.370898 5.236442 0.000000 35 H 2.801948 7.006502 4.406419 3.486716 0.000000 36 H 7.775026 9.330183 8.058950 5.229561 5.202498 37 H 9.082542 9.320682 9.033778 5.654883 6.819059 38 H 10.971913 10.255975 10.820253 7.024272 8.931599 39 H 9.384285 8.351787 9.781636 4.971946 8.044421 40 H 7.076695 7.188295 7.761372 2.708059 5.591892 41 H 3.358540 5.053160 4.973592 3.152443 4.426507 42 H 3.376766 6.993972 5.217104 6.902796 5.954620 43 H 2.129288 6.999237 3.815728 6.532174 4.527815 44 H 2.978133 5.150865 2.545853 3.536500 2.447669 45 H 4.138537 4.676005 3.709025 2.394050 3.240324 46 H 4.326137 7.435535 6.380917 2.567939 3.054706 47 H 4.479559 8.580477 6.691818 3.843890 2.511255 48 H 3.166694 7.606577 5.761285 3.668139 2.477936 36 37 38 39 40 36 H 0.000000 37 H 2.278415 0.000000 38 H 4.691990 2.451783 0.000000 39 H 6.294791 4.943004 4.290182 0.000000 40 H 4.757888 4.284131 4.942288 2.467723 0.000000 41 H 8.163356 8.803618 10.094653 7.326422 5.410017 42 H 10.998531 12.189471 13.874170 11.549855 9.455820 43 H 9.626994 11.088268 13.054395 11.489307 9.187503 44 H 5.556641 6.709897 8.686203 8.026598 5.826730 45 H 4.830118 5.465015 7.187078 6.365806 4.328636 46 H 5.793235 6.808926 8.366551 6.281393 3.957692 47 H 5.420231 6.949672 8.830576 7.488027 5.113409 48 H 6.712574 8.074012 9.861092 7.988422 5.618792 41 42 43 44 45 41 H 0.000000 42 H 4.276581 0.000000 43 H 4.940945 2.517519 0.000000 44 H 4.650715 6.246850 4.723227 0.000000 45 H 4.472464 7.186556 6.128822 1.767478 0.000000 46 H 3.374991 6.407254 6.152106 4.656486 4.337159 47 H 4.735577 6.801478 6.044167 4.770709 4.902693 48 H 3.343256 5.083271 4.661864 4.422891 4.775269 46 47 48 46 H 0.000000 47 H 1.769757 0.000000 48 H 1.768796 1.767012 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375950 0.0706206 0.0658689 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5236948701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4838628469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-34893.chk" B after Tr= 0.005113 0.001397 -0.002774 Rot= 1.000000 -0.000108 0.000107 -0.000068 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1214 315. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2549 441. Error on total polarization charges = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55969860 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000187170 -0.000159340 0.000117303 2 9 0.000611117 0.000396353 0.000209224 3 9 -0.000028559 0.000023620 0.000011216 4 8 0.000247830 0.000423387 -0.000691309 5 7 -0.000762520 -0.000595685 -0.000263645 6 7 -0.000138042 0.000867745 -0.000401470 7 7 0.000058804 -0.000484557 0.000276587 8 7 -0.000212258 -0.000344282 0.000344422 9 7 0.000308182 -0.000088068 -0.000145562 10 6 0.001346886 0.000155056 0.000131594 11 6 -0.000414408 -0.000172556 -0.000008058 12 6 -0.000092266 0.000153833 -0.000153126 13 6 0.000575778 -0.000396754 0.000136816 14 6 -0.000314005 0.000014048 0.000091190 15 6 -0.000064885 -0.000030785 -0.000069725 16 6 -0.000257236 0.000192706 -0.000040345 17 6 0.000064688 0.000025919 0.000168994 18 6 -0.000221634 0.000106098 0.000134846 19 6 -0.000681882 0.000185908 0.000296890 20 6 -0.000117441 0.000095422 -0.000062115 21 6 -0.000064870 -0.000048153 0.000269802 22 6 -0.000291061 0.000140324 0.000183911 23 6 0.000421249 -0.000122998 -0.000320547 24 6 -0.000002736 0.000055135 -0.000249149 25 6 0.000311990 -0.000094751 -0.000080324 26 6 -0.000013288 0.000297550 0.000081001 27 6 0.000176806 0.000136514 0.000050214 28 6 0.000140271 -0.000117406 -0.000220188 29 6 -0.000111118 0.000130784 0.000080194 30 6 0.000017651 0.000029828 -0.000063955 31 6 -0.000176133 0.000002745 0.000120829 32 1 0.000127567 0.000032696 0.000019941 33 1 -0.000253126 -0.000170993 -0.000079242 34 1 -0.000100926 -0.000200171 0.000199225 35 1 0.000041325 -0.000417447 0.000107142 36 1 -0.000057371 0.000016868 0.000030554 37 1 0.000038294 -0.000087852 0.000072122 38 1 -0.000089549 0.000034575 0.000019191 39 1 0.000033706 -0.000007016 -0.000102422 40 1 0.000068599 -0.000069334 0.000009160 41 1 -0.000079088 0.000018657 -0.000011200 42 1 0.000006632 0.000005198 -0.000034832 43 1 0.000008045 -0.000007724 -0.000003773 44 1 -0.000189774 -0.000085544 -0.000167853 45 1 -0.000139031 0.000069226 0.000027067 46 1 0.000048674 0.000034101 0.000037232 47 1 0.000075033 0.000088717 0.000008303 48 1 -0.000043092 -0.000031595 -0.000066128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346886 RMS 0.000252476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024525 RMS 0.000274780 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= 3.09D-05 DEPred=-3.01D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.10D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00368 0.00422 0.00785 0.00957 Eigenvalues --- 0.01145 0.01240 0.01385 0.01552 0.01722 Eigenvalues --- 0.01739 0.01761 0.01846 0.01878 0.02015 Eigenvalues --- 0.02112 0.02124 0.02137 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02296 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02397 0.02488 Eigenvalues --- 0.02542 0.02580 0.03454 0.04477 0.04942 Eigenvalues --- 0.05067 0.05425 0.05509 0.05633 0.05688 Eigenvalues --- 0.05948 0.07081 0.08123 0.09631 0.12783 Eigenvalues --- 0.15627 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16068 0.17118 Eigenvalues --- 0.18892 0.19204 0.21192 0.21968 0.22302 Eigenvalues --- 0.22407 0.22795 0.23061 0.23505 0.23536 Eigenvalues --- 0.23757 0.24181 0.24573 0.24944 0.24972 Eigenvalues --- 0.24997 0.24999 0.25000 0.25110 0.25891 Eigenvalues --- 0.26457 0.27832 0.29512 0.30025 0.30765 Eigenvalues --- 0.31042 0.33420 0.33929 0.34828 0.34942 Eigenvalues --- 0.34990 0.35054 0.35141 0.35282 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36210 0.36241 0.36352 0.36473 0.36693 Eigenvalues --- 0.38859 0.39876 0.41203 0.42173 0.42914 Eigenvalues --- 0.43518 0.43983 0.44825 0.45943 0.46082 Eigenvalues --- 0.47249 0.47305 0.47458 0.47832 0.47931 Eigenvalues --- 0.48385 0.48872 0.48946 0.50004 0.52793 Eigenvalues --- 0.52858 0.53671 0.54519 0.56590 0.59723 Eigenvalues --- 0.63756 0.64780 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.06259657D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38998 0.00896 0.33470 0.00000 0.26636 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02617845 RMS(Int)= 0.00017005 Iteration 2 RMS(Cart)= 0.00029320 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27130 0.00009 0.00155 -0.00310 -0.00155 3.26975 R2 3.23556 -0.00009 -0.00064 0.00080 0.00016 3.23572 R3 2.56223 -0.00020 -0.00066 0.00071 0.00005 2.56228 R4 2.54018 -0.00004 0.00021 0.00022 0.00042 2.54060 R5 2.65567 -0.00011 0.00003 0.00043 0.00046 2.65613 R6 1.83805 0.00029 -0.00031 0.00115 0.00084 1.83889 R7 2.54818 0.00050 0.00101 -0.00113 -0.00012 2.54806 R8 2.53720 -0.00038 -0.00072 0.00040 -0.00033 2.53687 R9 2.72602 -0.00023 0.00046 -0.00045 0.00002 2.72604 R10 2.49239 0.00010 -0.00016 0.00049 0.00033 2.49272 R11 2.56228 0.00004 0.00063 -0.00118 -0.00056 2.56172 R12 2.49148 0.00059 0.00115 -0.00085 0.00030 2.49178 R13 2.45947 0.00021 -0.00022 0.00067 0.00045 2.45992 R14 2.60048 0.00018 0.00042 -0.00056 -0.00014 2.60034 R15 2.19082 0.00015 0.00039 -0.00056 -0.00017 2.19065 R16 2.03587 0.00013 0.00034 -0.00032 0.00002 2.03589 R17 2.03568 0.00019 0.00003 0.00011 0.00013 2.03582 R18 2.92498 -0.00056 -0.00011 -0.00061 -0.00072 2.92425 R19 2.05286 0.00013 -0.00040 0.00066 0.00026 2.05312 R20 2.05483 -0.00002 -0.00048 0.00070 0.00022 2.05505 R21 2.94649 0.00099 0.00183 -0.00196 -0.00013 2.94636 R22 2.86581 0.00014 0.00123 -0.00189 -0.00067 2.86514 R23 2.88967 0.00002 -0.00011 0.00019 0.00008 2.88975 R24 2.83305 0.00073 0.00077 -0.00042 0.00036 2.83341 R25 2.05953 -0.00031 -0.00062 0.00072 0.00010 2.05962 R26 2.05673 0.00003 0.00002 0.00002 0.00004 2.05677 R27 2.05699 -0.00011 -0.00050 0.00069 0.00019 2.05719 R28 2.05680 0.00005 0.00028 -0.00041 -0.00013 2.05667 R29 2.58386 -0.00018 -0.00023 0.00031 0.00009 2.58395 R30 2.03356 0.00005 0.00026 -0.00037 -0.00011 2.03345 R31 2.77029 -0.00009 -0.00040 0.00057 0.00017 2.77046 R32 2.69723 -0.00019 -0.00092 0.00130 0.00038 2.69761 R33 2.64280 0.00024 0.00073 -0.00094 -0.00021 2.64258 R34 2.64163 0.00033 0.00112 -0.00153 -0.00041 2.64123 R35 2.61044 -0.00024 -0.00039 0.00046 0.00007 2.61051 R36 2.04224 -0.00004 -0.00017 0.00018 0.00001 2.04225 R37 2.64250 0.00033 0.00114 -0.00160 -0.00046 2.64204 R38 2.04111 0.00003 0.00005 -0.00008 -0.00002 2.04109 R39 2.64069 0.00020 0.00077 -0.00108 -0.00031 2.64038 R40 2.61257 -0.00023 -0.00058 0.00080 0.00022 2.61279 R41 2.04126 0.00007 0.00017 -0.00024 -0.00006 2.04120 R42 2.04049 -0.00000 -0.00004 0.00004 0.00000 2.04049 R43 2.62850 0.00012 0.00075 -0.00113 -0.00038 2.62812 R44 2.62682 -0.00014 -0.00023 0.00041 0.00018 2.62700 R45 2.61206 0.00020 0.00031 -0.00041 -0.00009 2.61197 R46 2.03743 -0.00007 -0.00006 -0.00000 -0.00006 2.03737 R47 2.61160 0.00014 0.00056 -0.00096 -0.00040 2.61120 R48 2.62305 -0.00003 -0.00045 0.00083 0.00038 2.62343 R49 2.04009 0.00004 0.00017 -0.00027 -0.00010 2.04000 R50 2.60854 0.00004 0.00034 -0.00052 -0.00018 2.60836 R51 2.04061 -0.00001 -0.00009 0.00014 0.00005 2.04066 A1 1.56153 0.00038 0.00038 0.00001 0.00039 1.56192 A2 1.85514 -0.00001 -0.00168 0.00170 0.00001 1.85515 A3 1.91686 -0.00036 -0.00171 0.00198 0.00027 1.91713 A4 2.12609 0.00089 0.00059 0.00126 0.00185 2.12795 A5 2.23750 -0.00053 0.00111 -0.00325 -0.00214 2.23537 A6 1.78262 0.00079 0.00356 -0.00397 -0.00041 1.78221 A7 1.78363 0.00061 0.00247 -0.00265 -0.00019 1.78345 A8 1.95794 0.00018 -0.00099 0.00189 0.00090 1.95884 A9 2.01395 -0.00093 -0.00395 0.00431 0.00036 2.01431 A10 2.12003 0.00048 0.00221 -0.00254 -0.00033 2.11970 A11 2.14918 0.00045 0.00173 -0.00176 -0.00003 2.14915 A12 1.92768 -0.00011 -0.00037 0.00033 -0.00004 1.92764 A13 2.13892 -0.00018 -0.00145 0.00218 0.00073 2.13965 A14 2.21652 0.00029 0.00179 -0.00247 -0.00067 2.21585 A15 1.97234 -0.00063 -0.00229 0.00227 -0.00002 1.97232 A16 1.87834 0.00018 0.00200 -0.00514 -0.00314 1.87521 A17 1.88370 0.00035 -0.00016 0.00299 0.00282 1.88652 A18 1.93417 -0.00019 -0.00024 -0.00096 -0.00120 1.93298 A19 1.89456 0.00040 0.00175 -0.00098 0.00076 1.89532 A20 1.89899 -0.00008 -0.00107 0.00197 0.00091 1.89989 A21 1.91200 0.00069 0.00065 -0.00011 0.00054 1.91254 A22 1.92756 -0.00013 0.00030 0.00103 0.00132 1.92888 A23 1.86697 -0.00014 0.00063 -0.00050 0.00013 1.86709 A24 1.90087 -0.00021 0.00003 -0.00033 -0.00030 1.90057 A25 1.94269 -0.00102 -0.00244 0.00043 -0.00201 1.94068 A26 1.91382 0.00081 0.00084 -0.00049 0.00035 1.91417 A27 1.94268 -0.00041 -0.00100 0.00172 0.00073 1.94341 A28 1.91529 0.00065 0.00086 0.00104 0.00191 1.91720 A29 1.87906 0.00004 0.00105 -0.00219 -0.00115 1.87791 A30 1.91476 0.00001 0.00139 -0.00242 -0.00102 1.91374 A31 1.91259 0.00011 -0.00132 0.00122 -0.00010 1.91249 A32 1.89866 -0.00040 -0.00103 0.00064 -0.00039 1.89827 A33 1.91830 -0.00009 0.00042 -0.00058 -0.00016 1.91814 A34 1.92671 -0.00006 -0.00112 0.00144 0.00032 1.92702 A35 1.92849 0.00010 0.00038 -0.00030 0.00008 1.92858 A36 1.89848 0.00006 0.00025 -0.00052 -0.00027 1.89821 A37 1.89710 0.00001 0.00054 -0.00073 -0.00019 1.89691 A38 1.89412 -0.00002 -0.00045 0.00066 0.00021 1.89432 A39 1.98635 -0.00047 -0.00010 -0.00041 -0.00050 1.98585 A40 2.15121 -0.00035 -0.00194 0.00376 0.00184 2.15305 A41 2.14557 0.00083 0.00199 -0.00337 -0.00136 2.14421 A42 1.92968 -0.00022 -0.00082 0.00098 0.00017 1.92985 A43 2.10649 0.00007 0.00087 -0.00173 -0.00087 2.10562 A44 2.24686 0.00015 -0.00009 0.00080 0.00071 2.24758 A45 1.98922 0.00013 0.00151 -0.00246 -0.00094 1.98827 A46 2.08610 -0.00015 -0.00035 0.00045 0.00009 2.08620 A47 2.20782 0.00002 -0.00117 0.00203 0.00086 2.20868 A48 2.11531 -0.00004 -0.00077 0.00112 0.00035 2.11566 A49 2.09190 -0.00008 -0.00034 0.00055 0.00021 2.09211 A50 2.07597 0.00012 0.00111 -0.00167 -0.00056 2.07541 A51 2.10822 -0.00006 -0.00063 0.00097 0.00033 2.10855 A52 2.09713 0.00013 0.00051 -0.00038 0.00013 2.09726 A53 2.07773 -0.00007 0.00013 -0.00058 -0.00045 2.07728 A54 2.08998 -0.00009 -0.00078 0.00108 0.00030 2.09028 A55 2.10039 -0.00005 -0.00065 0.00077 0.00012 2.10051 A56 2.09278 0.00014 0.00144 -0.00185 -0.00042 2.09236 A57 2.09410 -0.00023 -0.00084 0.00112 0.00028 2.09439 A58 2.09482 0.00006 -0.00080 0.00116 0.00036 2.09518 A59 2.09425 0.00017 0.00164 -0.00228 -0.00064 2.09361 A60 2.09003 -0.00010 -0.00114 0.00157 0.00043 2.09047 A61 2.09260 0.00013 0.00141 -0.00184 -0.00043 2.09217 A62 2.10055 -0.00003 -0.00027 0.00027 -0.00000 2.10054 A63 2.10789 -0.00004 -0.00020 0.00034 0.00014 2.10803 A64 2.08144 0.00012 0.00060 -0.00050 0.00010 2.08154 A65 2.09383 -0.00008 -0.00040 0.00016 -0.00024 2.09359 A66 2.10296 0.00046 0.00138 -0.00148 -0.00010 2.10286 A67 2.13513 -0.00044 -0.00040 -0.00006 -0.00046 2.13467 A68 2.04506 -0.00002 -0.00098 0.00157 0.00059 2.04565 A69 2.08915 -0.00002 0.00052 -0.00096 -0.00044 2.08872 A70 2.09074 -0.00002 0.00008 -0.00002 0.00006 2.09080 A71 2.10329 0.00004 -0.00060 0.00098 0.00038 2.10367 A72 2.06814 0.00005 0.00006 -0.00027 -0.00021 2.06793 A73 2.07445 0.00002 0.00022 -0.00037 -0.00015 2.07430 A74 2.14059 -0.00007 -0.00028 0.00064 0.00036 2.14095 A75 2.06239 0.00003 0.00005 -0.00020 -0.00016 2.06223 A76 2.10015 -0.00002 0.00002 0.00028 0.00030 2.10045 A77 2.12064 -0.00001 -0.00006 -0.00009 -0.00015 2.12050 A78 2.07792 -0.00002 -0.00016 0.00029 0.00012 2.07804 A79 2.12178 0.00000 -0.00008 -0.00005 -0.00013 2.12165 A80 2.08349 0.00002 0.00024 -0.00024 0.00000 2.08349 A81 2.07417 -0.00023 -0.00055 0.00045 -0.00010 2.07407 A82 2.05763 0.00013 -0.00039 0.00094 0.00056 2.05819 A83 2.15125 0.00010 0.00086 -0.00135 -0.00048 2.15077 A84 3.13363 0.00069 0.00527 0.00083 0.00611 3.13974 A85 3.14294 -0.00009 -0.00079 0.00174 0.00095 3.14389 D1 -0.00029 0.00006 0.00157 0.00092 0.00249 0.00219 D2 3.13082 0.00004 0.00073 -0.00103 -0.00030 3.13052 D3 0.00610 -0.00003 -0.00100 -0.00121 -0.00220 0.00390 D4 -3.11820 -0.00002 0.00090 -0.00365 -0.00275 -3.12095 D5 1.24278 0.00039 -0.01073 0.02618 0.01545 1.25823 D6 -0.85092 0.00029 -0.01138 0.02603 0.01465 -0.83627 D7 -2.93266 -0.00053 -0.01292 0.02634 0.01342 -2.91925 D8 0.00700 0.00001 -0.00027 0.00067 0.00040 0.00739 D9 3.07539 -0.00005 -0.00039 0.00044 0.00005 3.07544 D10 -0.00865 0.00000 0.00029 -0.00061 -0.00032 -0.00897 D11 -3.13850 -0.00006 0.00224 -0.00471 -0.00247 -3.14097 D12 -3.07108 -0.00001 0.00046 -0.00063 -0.00017 -3.07125 D13 0.08226 -0.00007 0.00241 -0.00473 -0.00232 0.07994 D14 -1.35536 -0.00037 -0.01279 0.02060 0.00781 -1.34755 D15 2.78656 0.00015 -0.01242 0.02398 0.01155 2.79811 D16 0.73977 -0.00003 -0.01213 0.02280 0.01067 0.75044 D17 1.69857 -0.00041 -0.01307 0.02062 0.00755 1.70612 D18 -0.44269 0.00011 -0.01270 0.02399 0.01129 -0.43140 D19 -2.48948 -0.00007 -0.01241 0.02282 0.01041 -2.47907 D20 -0.00336 -0.00001 0.00020 -0.00056 -0.00036 -0.00372 D21 3.13052 -0.00001 -0.00027 0.00003 -0.00024 3.13028 D22 -0.00157 0.00001 -0.00004 0.00022 0.00018 -0.00139 D23 -3.13530 0.00001 0.00043 -0.00038 0.00005 -3.13525 D24 0.00603 -0.00001 -0.00014 0.00023 0.00009 0.00612 D25 3.13523 0.00006 -0.00223 0.00459 0.00237 3.13759 D26 -0.00562 -0.00006 -0.00168 -0.00037 -0.00205 -0.00767 D27 -3.13678 -0.00004 -0.00082 0.00153 0.00070 -3.13608 D28 0.01058 0.00004 0.00091 -0.00062 0.00029 0.01086 D29 -3.14036 0.00003 0.00005 0.00143 0.00148 -3.13888 D30 1.23958 0.00016 0.00700 0.01222 0.01922 1.25880 D31 -2.93366 0.00030 0.00779 0.01320 0.02099 -2.91267 D32 -0.82157 0.00052 0.00731 0.01264 0.01995 -0.80162 D33 -2.93376 -0.00018 0.00782 0.00648 0.01430 -2.91946 D34 -0.82381 -0.00005 0.00861 0.00746 0.01607 -0.80774 D35 1.28828 0.00017 0.00813 0.00690 0.01503 1.30331 D36 -0.84932 -0.00015 0.00746 0.00771 0.01517 -0.83415 D37 1.26063 -0.00002 0.00824 0.00869 0.01694 1.27757 D38 -2.91047 0.00020 0.00776 0.00813 0.01590 -2.89457 D39 -0.99259 0.00021 -0.00607 0.01670 0.01063 -0.98196 D40 1.13034 0.00039 -0.00436 0.01549 0.01113 1.14147 D41 -3.08902 0.00029 -0.00452 0.01557 0.01105 -3.07797 D42 -3.09297 -0.00043 -0.00708 0.01642 0.00934 -3.08363 D43 -0.97004 -0.00025 -0.00537 0.01521 0.00983 -0.96020 D44 1.09379 -0.00035 -0.00554 0.01529 0.00975 1.10354 D45 1.06054 0.00045 -0.00462 0.01641 0.01179 1.07233 D46 -3.09971 0.00064 -0.00291 0.01520 0.01229 -3.08742 D47 -1.03588 0.00054 -0.00307 0.01528 0.01221 -1.02368 D48 0.07414 0.00037 0.01114 0.00716 0.01829 0.09243 D49 -3.07668 0.00059 0.01107 0.01158 0.02265 -3.05403 D50 2.16224 0.00054 0.01092 0.00695 0.01788 2.18012 D51 -0.98857 0.00076 0.01085 0.01138 0.02223 -0.96634 D52 -2.01646 0.00016 0.00995 0.00649 0.01644 -2.00002 D53 1.11591 0.00038 0.00988 0.01091 0.02079 1.13671 D54 1.01696 0.00023 0.00350 -0.00454 -0.00104 1.01592 D55 3.11118 0.00021 0.00336 -0.00464 -0.00128 3.10990 D56 -1.07668 0.00021 0.00232 -0.00308 -0.00076 -1.07744 D57 -1.10628 -0.00032 0.00211 -0.00535 -0.00324 -1.10952 D58 0.98794 -0.00034 0.00198 -0.00545 -0.00347 0.98446 D59 3.08327 -0.00034 0.00093 -0.00389 -0.00296 3.08031 D60 3.09345 0.00009 0.00333 -0.00541 -0.00208 3.09137 D61 -1.09552 0.00007 0.00320 -0.00551 -0.00231 -1.09783 D62 0.99981 0.00008 0.00215 -0.00394 -0.00179 0.99802 D63 2.31000 0.00007 0.00703 -0.01479 -0.00776 2.30225 D64 -0.84301 0.00004 0.00610 -0.01690 -0.01079 -0.85380 D65 -1.83361 -0.00001 0.00729 -0.01355 -0.00626 -1.83988 D66 1.29656 -0.00004 0.00636 -0.01565 -0.00929 1.28727 D67 0.25837 -0.00011 0.00589 -0.01312 -0.00723 0.25114 D68 -2.89464 -0.00014 0.00496 -0.01522 -0.01026 -2.90490 D69 -0.01061 0.00000 0.00028 0.00130 0.00158 -0.00903 D70 3.14110 0.00001 0.00121 -0.00091 0.00030 3.14140 D71 3.11192 -0.00001 -0.00180 0.00397 0.00217 3.11409 D72 -0.01956 -0.00000 -0.00088 0.00176 0.00088 -0.01868 D73 2.91343 0.00008 -0.01058 0.02392 0.01334 2.92677 D74 -0.22727 0.00008 -0.01099 0.02477 0.01378 -0.21349 D75 -0.23878 0.00007 -0.01154 0.02622 0.01468 -0.22410 D76 2.90370 0.00007 -0.01195 0.02707 0.01512 2.91882 D77 3.13540 0.00001 -0.00123 0.00279 0.00156 3.13696 D78 -0.02228 0.00003 -0.00111 0.00324 0.00212 -0.02016 D79 -0.00708 0.00001 -0.00083 0.00195 0.00112 -0.00596 D80 3.11843 0.00003 -0.00071 0.00240 0.00169 3.12011 D81 -3.13842 -0.00002 0.00091 -0.00229 -0.00138 -3.13981 D82 -0.00398 -0.00002 0.00060 -0.00171 -0.00110 -0.00509 D83 0.00404 -0.00001 0.00051 -0.00146 -0.00095 0.00309 D84 3.13848 -0.00002 0.00021 -0.00088 -0.00067 3.13781 D85 0.00543 -0.00000 0.00056 -0.00105 -0.00048 0.00495 D86 3.13849 0.00001 0.00052 -0.00076 -0.00024 3.13825 D87 -3.12025 -0.00002 0.00044 -0.00149 -0.00104 -3.12129 D88 0.01281 -0.00001 0.00040 -0.00121 -0.00080 0.01200 D89 3.13774 0.00001 0.00025 -0.00062 -0.00038 3.13737 D90 -0.00069 -0.00000 0.00002 -0.00036 -0.00034 -0.00103 D91 0.00465 -0.00000 0.00030 -0.00092 -0.00062 0.00403 D92 -3.13379 -0.00001 0.00007 -0.00066 -0.00059 -3.13437 D93 -3.14073 -0.00001 -0.00056 0.00111 0.00055 -3.14018 D94 0.00366 -0.00000 -0.00002 0.00027 0.00025 0.00390 D95 -0.00230 0.00000 -0.00033 0.00085 0.00051 -0.00178 D96 -3.14110 0.00001 0.00020 0.00001 0.00021 -3.14088 D97 0.00059 0.00001 0.00007 0.00007 0.00014 0.00073 D98 -3.13380 0.00001 0.00037 -0.00051 -0.00014 -3.13395 D99 3.13937 0.00000 -0.00047 0.00091 0.00044 3.13981 D100 0.00498 0.00000 -0.00017 0.00033 0.00016 0.00514 D101 3.13273 0.00001 -0.00077 0.00230 0.00153 3.13426 D102 -0.01112 0.00012 0.00138 0.00059 0.00197 -0.00915 D103 -0.00010 -0.00019 -0.00070 -0.00190 -0.00260 -0.00270 D104 3.13924 -0.00009 0.00144 -0.00361 -0.00217 3.13707 D105 0.02723 0.00033 0.00423 -0.00455 -0.00032 0.02692 D106 -3.13205 -0.00007 -0.00015 -0.00149 -0.00163 -3.13368 D107 -3.12330 0.00055 0.00418 -0.00028 0.00390 -3.11939 D108 0.00061 0.00015 -0.00020 0.00279 0.00259 0.00319 D109 3.14084 0.00007 0.00008 0.00086 0.00094 -3.14141 D110 -0.00265 0.00011 0.00107 -0.00004 0.00103 -0.00162 D111 0.00152 -0.00003 -0.00208 0.00258 0.00050 0.00202 D112 3.14122 0.00000 -0.00109 0.00168 0.00059 -3.14138 D113 -3.13872 0.00007 0.00051 0.00033 0.00084 -3.13788 D114 -0.00124 -0.00002 0.00087 -0.00130 -0.00044 -0.00168 D115 0.00477 0.00004 -0.00048 0.00124 0.00075 0.00552 D116 -3.14094 -0.00005 -0.00013 -0.00040 -0.00053 -3.14147 D117 -0.00411 -0.00009 -0.00043 -0.00041 -0.00083 -0.00495 D118 3.13504 -0.00016 -0.00050 -0.00115 -0.00165 3.13339 D119 -3.14154 0.00000 -0.00078 0.00125 0.00046 -3.14109 D120 -0.00239 -0.00008 -0.00086 0.00050 -0.00036 -0.00275 D121 3.12561 -0.00040 -0.00357 0.00139 -0.00217 3.12343 D122 0.00155 -0.00000 0.00078 -0.00164 -0.00086 0.00069 D123 -0.01360 -0.00033 -0.00349 0.00212 -0.00137 -0.01497 D124 -3.13766 0.00007 0.00086 -0.00092 -0.00006 -3.13772 Item Value Threshold Converged? Maximum Force 0.001025 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.150259 0.000006 NO RMS Displacement 0.026184 0.000004 NO Predicted change in Energy=-4.884125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902476 8.101996 6.707762 2 9 0 -1.684546 11.042430 3.033935 3 9 0 2.326737 9.150734 -0.065871 4 8 0 1.180982 8.321773 4.502580 5 7 0 1.070338 11.299555 4.978022 6 7 0 2.358891 11.093888 5.317801 7 7 0 2.130004 13.045363 4.199021 8 7 0 -0.479901 7.328588 6.513333 9 7 0 3.572477 3.994649 12.022735 10 6 0 2.948560 12.168522 4.830510 11 6 0 0.954618 12.458077 4.309729 12 6 0 0.045728 10.319388 5.243384 13 6 0 0.065979 9.137712 4.244470 14 6 0 -1.254575 8.323332 4.398933 15 6 0 -1.258237 7.091570 3.492751 16 6 0 -1.427153 7.899375 5.826730 17 6 0 -2.170110 7.371506 8.072274 18 6 0 -0.876342 7.025935 7.795800 19 6 0 2.819024 4.509188 11.307609 20 6 0 0.069597 6.380533 8.711222 21 6 0 -0.196707 6.286381 10.080793 22 6 0 0.698115 5.671587 10.934985 23 6 0 1.888399 5.140976 10.428647 24 6 0 2.167855 5.232994 9.062748 25 6 0 1.263301 5.847569 8.216733 26 6 0 0.198349 9.629440 2.816378 27 6 0 1.225208 9.163822 2.002182 28 6 0 1.324976 9.616781 0.700134 29 6 0 0.437050 10.525216 0.156375 30 6 0 -0.589226 11.000463 0.961457 31 6 0 -0.686425 10.546920 2.261474 32 1 0 4.008329 12.327353 4.941584 33 1 0 0.010608 12.823658 3.941232 34 1 0 0.988821 7.851459 5.332521 35 1 0 -2.080494 8.980014 4.125950 36 1 0 -2.727190 7.225268 8.981216 37 1 0 -1.104188 6.709125 10.487862 38 1 0 0.486334 5.605748 11.992069 39 1 0 3.087550 4.822011 8.672888 40 1 0 1.473068 5.914008 7.159611 41 1 0 1.937647 8.454370 2.391376 42 1 0 0.550233 10.853649 -0.865722 43 1 0 -1.309202 11.717150 0.595249 44 1 0 -0.911441 10.832538 5.213281 45 1 0 0.203693 9.928715 6.245905 46 1 0 -0.405715 6.456778 3.726966 47 1 0 -2.172021 6.517518 3.636091 48 1 0 -1.195877 7.387384 2.447240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860711 0.000000 3 F 8.621290 5.410887 0.000000 4 O 4.646048 4.215465 4.782330 0.000000 5 N 5.385131 3.381564 5.624663 3.017527 0.000000 6 N 6.210104 4.644144 5.723706 3.120365 1.348376 7 N 7.487090 4.463178 5.778940 4.827534 2.185768 8 N 2.550458 5.229723 7.381284 2.790713 4.530893 9 N 9.329751 12.574023 13.201193 8.999777 10.452288 10 C 7.368537 5.095237 5.785176 4.246098 2.074749 11 C 6.293106 3.255287 5.653946 4.146980 1.342453 12 C 3.969022 2.897983 5.895502 2.414137 1.442557 13 C 3.994026 2.856166 4.867262 1.405564 2.494073 14 C 2.845217 3.072717 5.783154 2.437762 3.820794 15 C 3.749771 4.000193 5.454904 2.912549 5.033431 16 C 1.730275 4.212452 7.097911 2.955362 4.303369 17 C 1.712269 6.252704 9.466609 4.987539 5.958562 18 C 2.539085 6.281782 8.751020 4.093541 5.476610 19 C 8.173276 11.463817 12.293997 7.970409 9.446199 20 C 3.976243 7.552609 9.476606 4.766158 6.255801 21 C 4.689881 8.630868 10.840991 6.095680 7.264681 22 C 6.061399 9.846300 11.652284 6.973699 8.203534 23 C 6.750193 10.113104 11.243008 6.762853 8.264782 24 C 6.283740 9.216134 9.935071 5.595499 7.395451 25 C 4.971230 7.908083 8.980163 4.463563 6.344339 26 C 5.204909 2.364141 3.614769 2.349221 2.867464 27 C 6.348837 3.613910 2.343157 2.638748 3.666192 28 C 7.500502 4.066488 1.344429 4.019499 4.604009 29 C 7.742422 3.612344 2.347235 4.929309 4.924320 30 C 6.839024 2.344493 3.602741 4.780017 4.356191 31 C 5.536968 1.355903 4.055245 3.668929 3.321492 32 H 8.290492 6.139949 6.163868 4.922528 3.112794 33 H 6.199504 2.620975 5.908612 4.685281 2.126229 34 H 4.134762 4.755280 5.711460 0.973100 3.467230 35 H 2.848215 2.367030 6.084751 3.348486 4.004252 36 H 2.442943 7.143388 10.540370 6.044363 6.859052 37 H 4.411699 8.641492 11.362833 6.606530 7.493927 38 H 6.755678 10.701327 12.702281 7.996985 9.053030 39 H 7.106366 9.657345 9.781749 5.768432 7.725268 40 H 4.912927 7.300168 7.963212 3.597564 5.824572 41 H 6.494779 4.497913 2.583482 2.246621 3.941833 42 H 8.766440 4.498577 2.587595 5.968828 5.883765 43 H 7.278096 2.557992 4.499292 5.744288 5.004528 44 H 3.695072 2.321916 6.417454 3.344738 2.049609 45 H 3.632974 3.888774 6.704558 2.564477 2.058592 46 H 4.222050 4.810811 5.395304 2.568539 5.215013 47 H 3.532605 4.590758 6.393526 3.904968 5.931404 48 H 4.644912 3.733948 4.672680 3.278256 5.181280 6 7 8 9 10 6 N 0.000000 7 N 2.261041 0.000000 8 N 4.864722 6.696951 0.000000 9 N 9.840129 12.050172 7.608576 0.000000 10 C 1.319091 1.355604 6.165322 10.905483 0.000000 11 C 2.202090 1.318595 5.764145 11.746202 2.081072 12 C 2.440514 3.586898 3.291495 9.919671 3.466439 13 C 3.199392 4.419502 2.952736 9.962331 4.223568 14 C 4.645152 5.813167 2.461773 10.008012 5.712976 15 C 5.694995 6.886700 3.128242 10.280435 6.727717 16 C 4.979764 6.464054 1.301732 8.867562 6.193943 17 C 6.477275 8.104672 2.299771 7.745103 7.727948 18 C 5.758077 7.629446 1.376040 6.844536 7.061800 19 C 8.913350 11.129827 6.466608 1.159244 10.031700 20 C 6.242747 8.308140 2.455906 5.378544 7.539839 21 C 7.233899 9.257033 3.727354 4.819744 8.488684 22 C 7.981997 10.089404 4.866660 3.501040 9.194524 23 C 7.859979 10.067072 5.071901 2.586755 9.047070 24 C 6.957816 9.202737 4.231033 3.502568 8.162284 25 C 6.093274 8.288632 2.851971 4.821956 7.366210 26 C 3.615199 4.160711 4.406974 11.308962 4.250568 27 C 4.000465 4.550946 5.160035 11.517009 4.471868 28 C 4.957184 4.964419 6.502822 12.839818 5.119319 29 C 5.536892 5.055712 7.174269 13.902867 5.554789 30 C 5.260974 4.696557 6.657172 13.738743 5.371207 31 C 4.349052 4.234215 5.336536 12.504108 4.737368 32 H 2.093710 2.143604 6.899439 10.943794 1.077346 33 H 3.225132 2.146497 6.087043 12.487955 3.138723 34 H 3.520037 5.437256 1.955724 8.143048 4.767560 35 H 5.059359 5.853264 3.314922 10.916463 5.996197 36 H 7.365803 8.962992 3.339376 7.705423 8.595247 37 H 7.612397 9.495126 4.070669 5.620980 8.845078 38 H 8.841494 10.898675 5.823945 3.481502 10.021002 39 H 7.150105 9.410414 4.865523 3.484416 8.291828 40 H 5.568493 7.749379 2.496558 5.633953 6.835257 41 H 3.963391 4.937793 4.909425 10.738942 4.557001 42 H 6.447086 5.740289 8.242432 14.909466 6.318855 43 H 6.012143 5.155528 7.414239 14.630628 6.022435 44 H 3.282423 3.895601 3.762184 10.641002 4.102558 45 H 2.619902 4.196892 2.701755 8.940560 3.815020 46 H 5.628196 7.075461 2.920513 9.524068 6.715132 47 H 6.655860 7.838180 3.435058 10.473773 7.718863 48 H 5.883423 6.792860 4.129067 11.222209 6.761333 11 12 13 14 15 11 C 0.000000 12 C 2.504353 0.000000 13 C 3.437842 1.547448 0.000000 14 C 4.688774 2.527474 1.559146 0.000000 15 C 5.862045 3.896646 2.550554 1.529188 0.000000 16 C 5.362451 2.892426 2.503291 1.499376 2.475589 17 C 7.056477 4.647855 4.771965 3.903538 4.677810 18 C 6.709193 4.267537 4.237866 3.655818 4.320461 19 C 10.753194 8.844457 8.882029 8.880975 9.185030 20 C 7.555988 5.247956 5.249183 4.911592 5.431497 21 C 8.527635 6.302733 6.500904 6.127952 6.721419 22 C 9.487690 7.377125 7.561521 7.318793 7.824993 23 C 9.584001 7.556344 7.585457 7.507538 7.862111 24 C 8.732981 6.705398 6.548321 6.558536 6.798329 25 C 7.684971 5.506400 5.295044 5.200452 5.497426 26 C 3.286826 2.527781 1.516168 2.514237 3.003316 27 C 4.031141 3.637567 2.524351 3.549671 3.561393 28 C 4.608612 4.771924 3.791689 4.691291 4.566003 29 C 4.610225 5.106188 4.333057 5.070422 5.078909 30 C 3.964721 4.382000 3.831097 4.407488 4.704728 31 C 3.246674 3.078897 2.546420 3.136219 3.712473 32 H 3.121134 4.452551 5.118779 6.635120 7.566323 33 H 1.077309 2.822801 3.698813 4.697139 5.887948 34 H 4.718920 2.643491 1.920922 2.475294 3.001908 35 H 4.619805 2.750164 2.155519 1.089905 2.154825 36 H 7.922171 5.588742 5.822027 4.936766 5.683217 37 H 8.686683 6.469996 6.800534 6.301058 7.007252 38 H 10.304953 8.243620 8.525066 8.250560 8.802818 39 H 9.049644 7.157886 6.882300 7.027090 7.132362 40 H 7.156498 5.011646 4.568393 4.567957 4.721498 41 H 4.547098 3.897641 2.721040 3.773293 3.644711 42 H 5.433508 6.153141 5.412302 6.113626 6.034906 43 H 4.412620 5.039320 4.675622 5.097941 5.458398 44 H 2.634570 1.086464 2.183204 2.660266 4.132231 45 H 3.272665 1.087486 2.156477 2.848703 4.215031 46 H 6.181076 4.174096 2.770869 2.157806 1.088398 47 H 6.746844 4.685725 3.499169 2.164394 1.088616 48 H 5.814242 4.237529 2.808196 2.165306 1.088342 16 17 18 19 20 16 C 0.000000 17 C 2.423447 0.000000 18 C 2.223404 1.367368 0.000000 19 C 7.717735 6.599374 5.685293 0.000000 20 C 3.587121 2.531121 1.466063 4.219302 0.000000 21 C 4.713045 3.017609 2.496004 3.709196 1.398395 22 C 5.964400 4.394492 3.763995 2.447096 2.417180 23 C 6.307082 5.196081 4.257787 1.427514 2.791790 24 C 5.523176 4.936822 3.753256 2.446900 2.417251 25 C 4.142531 3.759197 2.478669 3.710129 1.397676 26 C 3.833745 6.191309 5.720825 10.256020 6.732099 27 C 4.822967 7.182380 6.523272 10.526008 7.354818 28 C 6.066769 8.461993 7.868085 11.867528 8.730797 29 C 6.520983 8.910927 8.504750 12.892495 9.513087 30 C 5.830073 8.138318 7.911229 12.680524 9.046361 31 C 4.502136 6.786013 6.562177 11.426940 7.715543 32 H 7.066465 8.516733 7.753167 10.152066 8.067742 33 H 5.465421 7.179624 7.018402 11.457798 8.016867 34 H 2.466469 4.208973 3.198135 7.086756 3.797923 35 H 2.118323 4.262488 4.328534 9.775981 5.692532 36 H 3.477830 1.076058 2.206940 6.599219 2.934023 37 H 4.821530 2.722133 2.720199 4.572013 2.154575 38 H 6.850807 5.053652 4.634921 2.666903 3.396751 39 H 6.160627 5.873981 4.619416 2.666781 3.396837 40 H 3.758928 4.028648 2.675976 4.581594 2.143565 41 H 4.840616 7.093579 6.258335 9.789817 6.908753 42 H 7.578041 9.970624 9.576454 13.913648 10.581004 43 H 6.477478 8.690897 8.604813 13.555503 9.810688 44 H 3.040678 4.662277 4.600094 9.541592 5.746162 45 H 2.636965 3.938258 3.463348 7.863338 4.322657 46 H 2.744710 4.778234 4.135316 8.465117 5.007449 47 H 2.695043 4.517633 4.386393 9.369958 5.549826 48 H 3.425869 5.708799 5.370274 10.144437 6.469362 21 22 23 24 25 21 C 0.000000 22 C 1.381421 0.000000 23 C 2.404293 1.398106 0.000000 24 C 2.781581 2.420283 1.397227 0.000000 25 C 2.408091 2.781960 2.404701 1.382629 0.000000 26 C 8.006487 9.045781 8.997178 7.888272 6.678361 27 C 8.692840 9.605649 9.361005 8.135821 7.044120 28 C 10.069948 10.986796 10.723537 9.479523 8.408925 29 C 10.810339 11.823887 11.688286 10.503655 9.355877 30 C 10.273214 11.380923 11.406134 10.319695 9.089730 31 C 8.918171 10.045676 10.127026 9.090767 7.832652 32 H 8.977034 9.548696 9.286872 8.408405 7.762048 33 H 8.970685 10.026832 10.229187 9.407541 8.277377 34 H 5.138194 6.018634 5.841786 4.707555 3.522725 35 H 6.801799 8.064076 8.379399 7.514027 6.142286 36 H 2.914433 4.238379 5.267162 5.285572 4.290281 37 H 1.080712 2.127134 3.379078 3.862146 3.391948 38 H 2.140744 1.080098 2.150833 3.398143 3.862035 39 H 3.861725 3.398273 2.149975 1.080156 2.141899 40 H 3.385279 3.861705 3.384771 2.137391 1.079779 41 H 8.269388 9.070479 8.693603 7.411982 6.417549 42 H 11.884614 12.889233 12.727455 11.523150 10.395205 43 H 10.986649 12.144476 12.254242 11.217520 9.957750 44 H 6.698586 7.871720 8.211761 7.460252 6.212901 45 H 5.304081 6.352563 6.576930 5.817416 4.654319 46 H 6.359547 7.334201 7.204639 6.049089 4.828535 47 H 6.744588 7.888418 8.032477 7.066338 5.764767 48 H 7.776997 8.864141 8.846580 7.727939 6.457990 26 27 28 29 30 26 C 0.000000 27 C 1.390739 0.000000 28 C 2.397486 1.382192 0.000000 29 C 2.816914 2.425199 1.381788 0.000000 30 C 2.437357 2.783618 2.376349 1.388258 0.000000 31 C 1.390148 2.373717 2.710844 2.386233 1.380287 32 H 5.129442 5.137487 5.704164 6.236982 6.224111 33 H 3.391691 4.316198 4.745139 4.448576 3.544418 34 H 3.180729 3.587385 4.968739 5.852000 5.613613 35 H 2.707371 3.933426 4.872259 4.948050 4.039815 36 H 7.234919 8.251446 9.524480 9.938807 9.118087 37 H 8.311228 9.135556 10.495471 11.121042 10.461030 38 H 10.023290 10.630318 12.012473 12.817458 12.326158 39 H 8.109104 8.174225 9.468965 10.586911 10.543155 40 H 5.856025 6.100967 7.446967 8.448780 8.279021 41 H 2.141629 1.078130 2.141697 3.396384 3.861651 42 H 3.896200 3.396466 2.140555 1.079519 2.158357 43 H 3.400685 3.862924 3.370675 2.159332 1.079868 44 H 2.902451 4.202503 5.181518 5.242630 4.267320 45 H 3.442565 4.431449 5.666583 6.123124 5.450023 46 H 3.355570 3.600399 4.705594 5.478280 5.322291 47 H 3.996830 4.605839 5.518538 5.914163 5.454879 48 H 2.665885 3.035698 3.791739 4.214320 3.953468 31 32 33 34 35 31 C 0.000000 32 H 5.691541 0.000000 33 H 2.913928 4.150758 0.000000 34 H 4.416253 5.413307 5.255031 0.000000 35 H 2.806224 6.995977 4.379547 3.485706 0.000000 36 H 7.768721 9.365742 8.014921 5.245363 5.202977 37 H 9.087170 9.405504 9.027106 5.680067 6.825250 38 H 10.976112 10.358270 10.823148 7.045942 8.935889 39 H 9.387423 8.432119 9.791961 4.973959 8.041910 40 H 7.079480 7.244184 7.761445 2.706746 5.588497 41 H 3.358779 5.078512 5.020579 3.148667 4.408005 42 H 3.376797 6.917733 5.222924 6.900994 5.945420 43 H 2.129225 6.894861 3.763225 6.531939 4.533504 44 H 2.974118 5.149022 2.536305 3.537238 2.445571 45 H 4.129186 4.682945 3.705333 2.401186 3.257569 46 H 4.353817 7.444644 6.384074 2.543161 3.054635 47 H 4.509174 8.582262 6.680149 3.827296 2.512415 48 H 3.205731 7.596631 5.765474 3.648714 2.477314 36 37 38 39 40 36 H 0.000000 37 H 2.273878 0.000000 38 H 4.691995 2.451498 0.000000 39 H 6.299358 4.942266 4.289234 0.000000 40 H 4.762334 4.283890 4.941793 2.467593 0.000000 41 H 8.166848 8.823363 10.119005 7.346680 5.422669 42 H 10.994037 12.199101 13.887669 11.567356 9.468773 43 H 9.618324 11.089912 13.056060 11.494461 9.192842 44 H 5.523285 6.697827 8.673239 8.005451 5.802243 45 H 4.835352 5.483658 7.196272 6.347071 4.308602 46 H 5.795427 6.801563 8.356550 6.271962 3.950630 47 H 5.420285 6.937128 8.815925 7.477109 5.105496 48 H 6.712977 8.069699 9.854331 7.980450 5.612535 41 42 43 44 45 41 H 0.000000 42 H 4.276698 0.000000 43 H 4.941037 2.517453 0.000000 44 H 4.662203 6.252297 4.718790 0.000000 45 H 4.476348 7.179891 6.116966 1.768257 0.000000 46 H 3.356414 6.429549 6.188333 4.648889 4.332526 47 H 4.710635 6.817553 6.085011 4.764031 4.908301 48 H 3.310672 5.102902 4.710582 4.427298 4.779856 46 47 48 46 H 0.000000 47 H 1.769685 0.000000 48 H 1.768639 1.767171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388494 0.0703019 0.0657875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8868705075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8470104271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.030164 0.001756 0.002660 Rot= 1.000000 0.000111 -0.000335 0.000704 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2755 2639. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55973209 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000076707 0.000100441 0.000365037 2 9 -0.000030310 -0.000139871 -0.000029948 3 9 -0.000134136 0.000086305 0.000103269 4 8 -0.000189650 -0.000254380 0.000110669 5 7 -0.000889417 -0.000555274 -0.000016039 6 7 -0.000149751 0.000908685 -0.000429212 7 7 -0.000039303 -0.000503272 0.000283044 8 7 0.000252049 -0.000068655 -0.000205391 9 7 0.000303963 -0.000093775 0.000167877 10 6 0.001570096 -0.000018537 0.000222501 11 6 -0.000331073 0.000212174 -0.000194131 12 6 -0.000230969 0.000406684 0.000091742 13 6 0.000606482 -0.000311866 0.000233773 14 6 -0.000578047 -0.000110709 -0.000019543 15 6 -0.000017140 0.000040435 -0.000101097 16 6 0.000387238 -0.000245541 0.000138468 17 6 -0.000085991 -0.000048616 0.000127488 18 6 -0.000289087 0.000253518 -0.000116406 19 6 -0.000635565 0.000170461 -0.000341049 20 6 -0.000215910 0.000155641 -0.000063839 21 6 -0.000152806 -0.000009801 0.000447589 22 6 -0.000460712 0.000215295 0.000272890 23 6 0.000378976 -0.000092200 -0.000073008 24 6 0.000114665 0.000018531 -0.000397443 25 6 0.000522882 -0.000224505 -0.000121152 26 6 -0.000039805 0.000376233 0.000104834 27 6 0.000008839 0.000027232 -0.000084252 28 6 0.000408287 -0.000293126 -0.000413896 29 6 -0.000287243 0.000265857 0.000211478 30 6 0.000006670 0.000116513 -0.000125856 31 6 0.000099432 -0.000321192 -0.000164109 32 1 0.000138510 0.000027913 0.000014842 33 1 -0.000022080 -0.000144044 0.000160499 34 1 0.000041161 0.000342747 -0.000133576 35 1 0.000017693 -0.000163138 0.000023052 36 1 -0.000074718 -0.000024449 0.000052690 37 1 0.000054145 -0.000095971 0.000086083 38 1 -0.000144388 0.000057923 0.000025402 39 1 0.000049065 -0.000006468 -0.000156004 40 1 0.000076275 -0.000063134 0.000044738 41 1 -0.000055652 0.000001463 -0.000010955 42 1 0.000010574 -0.000006868 -0.000064258 43 1 0.000015634 -0.000018160 -0.000014580 44 1 0.000027797 -0.000227867 0.000175216 45 1 -0.000065581 0.000086888 -0.000083470 46 1 -0.000005761 -0.000000964 0.000025604 47 1 0.000123291 0.000176276 0.000001916 48 1 -0.000011919 -0.000004830 -0.000131489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570096 RMS 0.000270759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053242 RMS 0.000192354 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.35D-05 DEPred=-4.88D-05 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-02 DXNew= 2.1213D-01 2.8287D-01 Trust test= 6.86D-01 RLast= 9.43D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00282 0.00311 0.00387 0.00783 0.01010 Eigenvalues --- 0.01122 0.01238 0.01391 0.01629 0.01731 Eigenvalues --- 0.01747 0.01824 0.01847 0.01972 0.02008 Eigenvalues --- 0.02117 0.02124 0.02178 0.02185 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02272 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02337 0.02400 0.02500 Eigenvalues --- 0.02548 0.02585 0.03523 0.04503 0.04982 Eigenvalues --- 0.05231 0.05464 0.05508 0.05634 0.05693 Eigenvalues --- 0.05948 0.07076 0.08137 0.09616 0.12832 Eigenvalues --- 0.15756 0.15849 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16054 0.16184 0.17533 Eigenvalues --- 0.18872 0.19227 0.21168 0.21988 0.22281 Eigenvalues --- 0.22459 0.22910 0.23468 0.23530 0.23738 Eigenvalues --- 0.23930 0.24566 0.24591 0.24938 0.24995 Eigenvalues --- 0.24998 0.25000 0.25105 0.25606 0.25951 Eigenvalues --- 0.26530 0.29190 0.29524 0.30238 0.30759 Eigenvalues --- 0.31150 0.33422 0.34660 0.34885 0.34976 Eigenvalues --- 0.35045 0.35106 0.35232 0.35713 0.35837 Eigenvalues --- 0.35950 0.35992 0.36000 0.36016 0.36065 Eigenvalues --- 0.36219 0.36295 0.36389 0.36472 0.38028 Eigenvalues --- 0.38971 0.39631 0.41521 0.42176 0.42917 Eigenvalues --- 0.43637 0.44088 0.44758 0.46082 0.47067 Eigenvalues --- 0.47297 0.47433 0.47733 0.47832 0.48047 Eigenvalues --- 0.48409 0.48867 0.49869 0.51367 0.52705 Eigenvalues --- 0.53145 0.53900 0.54961 0.56478 0.60558 Eigenvalues --- 0.64336 0.67960 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.00681327D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61662 0.20018 0.21639 -0.03550 -0.00614 RFO-DIIS coefs: -0.03993 0.04837 Iteration 1 RMS(Cart)= 0.01010374 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26975 0.00039 0.00085 0.00039 0.00124 3.27099 R2 3.23572 -0.00024 -0.00001 -0.00032 -0.00032 3.23540 R3 2.56228 -0.00005 0.00005 -0.00019 -0.00014 2.56215 R4 2.54060 -0.00019 -0.00037 0.00007 -0.00030 2.54030 R5 2.65613 -0.00017 -0.00038 0.00001 -0.00037 2.65577 R6 1.83889 -0.00029 -0.00048 -0.00005 -0.00053 1.83836 R7 2.54806 0.00062 -0.00007 0.00061 0.00053 2.54859 R8 2.53687 -0.00010 0.00034 -0.00037 -0.00003 2.53683 R9 2.72604 0.00012 -0.00021 0.00023 0.00002 2.72606 R10 2.49272 -0.00006 -0.00019 0.00002 -0.00017 2.49255 R11 2.56172 0.00015 0.00031 0.00011 0.00042 2.56214 R12 2.49178 0.00062 -0.00042 0.00072 0.00030 2.49208 R13 2.45992 -0.00014 -0.00022 -0.00005 -0.00026 2.45966 R14 2.60034 0.00015 0.00008 0.00014 0.00022 2.60056 R15 2.19065 0.00034 0.00006 0.00014 0.00019 2.19084 R16 2.03589 0.00014 -0.00006 0.00022 0.00016 2.03604 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00005 2.03576 R18 2.92425 0.00030 0.00035 0.00000 0.00036 2.92461 R19 2.05312 -0.00013 -0.00004 -0.00018 -0.00021 2.05290 R20 2.05505 -0.00012 -0.00012 -0.00012 -0.00024 2.05481 R21 2.94636 0.00040 0.00047 0.00056 0.00103 2.94739 R22 2.86514 0.00049 0.00019 0.00070 0.00089 2.86603 R23 2.88975 -0.00004 -0.00002 -0.00006 -0.00008 2.88967 R24 2.83341 0.00024 0.00001 0.00032 0.00033 2.83374 R25 2.05962 -0.00012 -0.00007 -0.00021 -0.00028 2.05935 R26 2.05677 0.00001 -0.00004 0.00003 -0.00001 2.05677 R27 2.05719 -0.00020 -0.00007 -0.00024 -0.00031 2.05688 R28 2.05667 0.00012 0.00006 0.00013 0.00019 2.05686 R29 2.58395 -0.00003 -0.00009 -0.00003 -0.00012 2.58383 R30 2.03345 0.00009 0.00004 0.00011 0.00015 2.03361 R31 2.77046 -0.00014 -0.00006 -0.00019 -0.00024 2.77022 R32 2.69761 -0.00035 -0.00015 -0.00038 -0.00053 2.69708 R33 2.64258 0.00038 0.00007 0.00035 0.00042 2.64300 R34 2.64123 0.00054 0.00015 0.00051 0.00066 2.64189 R35 2.61051 -0.00032 -0.00003 -0.00026 -0.00029 2.61022 R36 2.04225 -0.00005 0.00002 -0.00008 -0.00006 2.04219 R37 2.64204 0.00057 0.00018 0.00053 0.00071 2.64275 R38 2.04109 0.00005 0.00001 0.00005 0.00006 2.04115 R39 2.64038 0.00032 0.00012 0.00032 0.00044 2.64081 R40 2.61279 -0.00035 -0.00009 -0.00030 -0.00039 2.61240 R41 2.04120 0.00010 0.00003 0.00011 0.00014 2.04134 R42 2.04049 -0.00003 0.00000 -0.00003 -0.00003 2.04046 R43 2.62812 0.00026 0.00014 0.00028 0.00043 2.62854 R44 2.62700 -0.00011 -0.00015 -0.00005 -0.00020 2.62680 R45 2.61197 0.00028 0.00006 0.00021 0.00027 2.61224 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61120 0.00024 0.00023 0.00017 0.00040 2.61161 R48 2.62343 -0.00017 -0.00020 -0.00013 -0.00033 2.62310 R49 2.04000 0.00006 0.00005 0.00007 0.00011 2.04011 R50 2.60836 0.00006 0.00006 0.00008 0.00015 2.60851 R51 2.04066 -0.00002 -0.00002 -0.00003 -0.00005 2.04061 A1 1.56192 0.00011 -0.00012 0.00024 0.00012 1.56203 A2 1.85515 -0.00021 0.00028 -0.00078 -0.00050 1.85464 A3 1.91713 -0.00055 0.00008 -0.00111 -0.00103 1.91610 A4 2.12795 0.00009 -0.00110 0.00076 -0.00034 2.12761 A5 2.23537 0.00047 0.00102 0.00037 0.00139 2.23676 A6 1.78221 0.00103 -0.00024 0.00222 0.00198 1.78419 A7 1.78345 0.00073 -0.00020 0.00163 0.00143 1.78488 A8 1.95884 -0.00027 -0.00025 -0.00044 -0.00069 1.95815 A9 2.01431 -0.00105 0.00030 -0.00246 -0.00216 2.01214 A10 2.11970 0.00054 -0.00009 0.00130 0.00121 2.12091 A11 2.14915 0.00052 -0.00021 0.00116 0.00095 2.15010 A12 1.92764 -0.00015 0.00006 -0.00028 -0.00022 1.92743 A13 2.13965 -0.00012 -0.00039 -0.00046 -0.00086 2.13879 A14 2.21585 0.00027 0.00032 0.00074 0.00106 2.21691 A15 1.97232 -0.00012 0.00006 -0.00069 -0.00063 1.97168 A16 1.87521 0.00025 0.00142 0.00086 0.00229 1.87749 A17 1.88652 -0.00008 -0.00132 0.00009 -0.00123 1.88528 A18 1.93298 0.00001 0.00025 -0.00000 0.00025 1.93322 A19 1.89532 0.00003 -0.00012 0.00023 0.00011 1.89543 A20 1.89989 -0.00010 -0.00034 -0.00049 -0.00083 1.89906 A21 1.91254 -0.00013 0.00034 -0.00011 0.00022 1.91276 A22 1.92888 0.00008 -0.00017 0.00006 -0.00011 1.92877 A23 1.86709 0.00011 -0.00052 0.00080 0.00028 1.86737 A24 1.90057 0.00002 0.00029 -0.00037 -0.00008 1.90049 A25 1.94068 0.00011 0.00034 -0.00059 -0.00025 1.94042 A26 1.91417 -0.00018 -0.00029 0.00024 -0.00005 1.91411 A27 1.94341 -0.00019 -0.00039 -0.00033 -0.00072 1.94269 A28 1.91720 -0.00000 -0.00002 -0.00001 -0.00002 1.91718 A29 1.87791 0.00010 0.00029 0.00038 0.00067 1.87858 A30 1.91374 0.00023 0.00061 0.00058 0.00118 1.91493 A31 1.91249 -0.00005 -0.00013 -0.00041 -0.00054 1.91195 A32 1.89827 -0.00009 -0.00037 -0.00022 -0.00059 1.89768 A33 1.91814 -0.00001 -0.00001 0.00006 0.00005 1.91818 A34 1.92702 -0.00013 -0.00004 -0.00048 -0.00052 1.92650 A35 1.92858 0.00009 -0.00009 0.00030 0.00022 1.92879 A36 1.89821 0.00005 0.00018 0.00005 0.00023 1.89845 A37 1.89691 -0.00001 0.00004 0.00017 0.00021 1.89713 A38 1.89432 0.00000 -0.00008 -0.00010 -0.00018 1.89414 A39 1.98585 0.00000 0.00006 -0.00002 0.00004 1.98589 A40 2.15305 -0.00016 -0.00128 -0.00012 -0.00140 2.15165 A41 2.14421 0.00016 0.00123 0.00015 0.00138 2.14559 A42 1.92985 -0.00022 -0.00009 -0.00041 -0.00051 1.92934 A43 2.10562 0.00008 0.00052 0.00011 0.00063 2.10625 A44 2.24758 0.00014 -0.00043 0.00030 -0.00013 2.24745 A45 1.98827 0.00038 0.00040 0.00064 0.00103 1.98931 A46 2.08620 -0.00020 -0.00001 -0.00032 -0.00034 2.08586 A47 2.20868 -0.00018 -0.00039 -0.00031 -0.00071 2.20798 A48 2.11566 -0.00010 -0.00013 -0.00023 -0.00036 2.11530 A49 2.09211 -0.00011 -0.00010 -0.00018 -0.00028 2.09183 A50 2.07541 0.00021 0.00023 0.00041 0.00064 2.07605 A51 2.10855 -0.00013 -0.00014 -0.00024 -0.00038 2.10817 A52 2.09726 0.00019 -0.00012 0.00043 0.00032 2.09757 A53 2.07728 -0.00006 0.00025 -0.00018 0.00006 2.07734 A54 2.09028 -0.00014 -0.00010 -0.00029 -0.00039 2.08989 A55 2.10051 -0.00008 0.00001 -0.00033 -0.00032 2.10019 A56 2.09236 0.00022 0.00009 0.00062 0.00071 2.09307 A57 2.09439 -0.00019 -0.00016 -0.00034 -0.00050 2.09389 A58 2.09518 -0.00011 -0.00006 -0.00028 -0.00034 2.09484 A59 2.09361 0.00030 0.00021 0.00063 0.00084 2.09445 A60 2.09047 -0.00020 -0.00013 -0.00044 -0.00057 2.08989 A61 2.09217 0.00023 0.00010 0.00061 0.00071 2.09288 A62 2.10054 -0.00003 0.00003 -0.00017 -0.00014 2.10040 A63 2.10803 -0.00004 -0.00008 -0.00006 -0.00014 2.10789 A64 2.08154 0.00012 -0.00011 0.00037 0.00026 2.08179 A65 2.09359 -0.00009 0.00019 -0.00031 -0.00011 2.09348 A66 2.10286 0.00038 0.00006 0.00068 0.00074 2.10360 A67 2.13467 -0.00017 0.00013 -0.00028 -0.00015 2.13452 A68 2.04565 -0.00022 -0.00020 -0.00040 -0.00060 2.04505 A69 2.08872 0.00008 0.00019 0.00020 0.00038 2.08910 A70 2.09080 -0.00006 -0.00008 -0.00005 -0.00013 2.09067 A71 2.10367 -0.00002 -0.00011 -0.00014 -0.00025 2.10342 A72 2.06793 0.00008 0.00016 0.00005 0.00021 2.06814 A73 2.07430 0.00005 0.00008 0.00006 0.00014 2.07444 A74 2.14095 -0.00014 -0.00024 -0.00011 -0.00035 2.14061 A75 2.06223 0.00005 0.00014 0.00002 0.00016 2.06239 A76 2.10045 -0.00005 -0.00025 0.00002 -0.00023 2.10022 A77 2.12050 -0.00000 0.00012 -0.00004 0.00008 2.12057 A78 2.07804 -0.00003 -0.00008 -0.00007 -0.00015 2.07789 A79 2.12165 -0.00001 0.00013 -0.00006 0.00006 2.12171 A80 2.08349 0.00004 -0.00004 0.00013 0.00009 2.08358 A81 2.07407 -0.00018 0.00003 -0.00029 -0.00026 2.07381 A82 2.05819 -0.00007 -0.00024 -0.00008 -0.00032 2.05787 A83 2.15077 0.00025 0.00020 0.00036 0.00057 2.15133 A84 3.13974 0.00015 -0.00022 0.00367 0.00345 3.14319 A85 3.14389 -0.00016 -0.00085 -0.00210 -0.00295 3.14093 D1 0.00219 -0.00007 -0.00127 -0.00015 -0.00143 0.00077 D2 3.13052 -0.00002 -0.00047 0.00070 0.00023 3.13075 D3 0.00390 0.00007 0.00125 0.00024 0.00149 0.00538 D4 -3.12095 0.00004 0.00158 0.00017 0.00175 -3.11920 D5 1.25823 -0.00016 -0.00881 -0.00116 -0.00998 1.24825 D6 -0.83627 -0.00015 -0.00928 -0.00067 -0.00995 -0.84622 D7 -2.91925 -0.00004 -0.00853 -0.00147 -0.00999 -2.92924 D8 0.00739 -0.00004 -0.00021 -0.00036 -0.00057 0.00683 D9 3.07544 0.00002 -0.00012 -0.00004 -0.00016 3.07528 D10 -0.00897 0.00003 0.00010 0.00034 0.00044 -0.00853 D11 -3.14097 0.00006 0.00095 0.00076 0.00170 -3.13927 D12 -3.07125 -0.00000 0.00013 -0.00003 0.00010 -3.07115 D13 0.07994 0.00003 0.00097 0.00039 0.00136 0.08130 D14 -1.34755 0.00008 -0.00551 -0.00053 -0.00603 -1.35359 D15 2.79811 -0.00003 -0.00686 -0.00069 -0.00755 2.79056 D16 0.75044 -0.00001 -0.00652 -0.00062 -0.00714 0.74330 D17 1.70612 0.00009 -0.00547 -0.00020 -0.00567 1.70045 D18 -0.43140 -0.00002 -0.00683 -0.00036 -0.00719 -0.43859 D19 -2.47907 0.00000 -0.00649 -0.00029 -0.00678 -2.48585 D20 -0.00372 0.00004 0.00025 0.00030 0.00055 -0.00317 D21 3.13028 -0.00000 0.00019 -0.00019 0.00000 3.13028 D22 -0.00139 -0.00003 -0.00019 -0.00011 -0.00031 -0.00170 D23 -3.13525 0.00002 -0.00013 0.00038 0.00025 -3.13500 D24 0.00612 0.00000 0.00005 -0.00013 -0.00008 0.00604 D25 3.13759 -0.00003 -0.00085 -0.00058 -0.00143 3.13616 D26 -0.00767 0.00005 0.00093 0.00002 0.00095 -0.00672 D27 -3.13608 0.00000 0.00015 -0.00082 -0.00067 -3.13675 D28 0.01086 0.00001 0.00007 0.00018 0.00025 0.01111 D29 -3.13888 -0.00002 -0.00071 -0.00013 -0.00083 -3.13971 D30 1.25880 -0.00015 -0.00870 0.00046 -0.00825 1.25056 D31 -2.91267 -0.00012 -0.00852 0.00023 -0.00829 -2.92096 D32 -0.80162 -0.00027 -0.00848 -0.00009 -0.00857 -0.81019 D33 -2.91946 0.00010 -0.00665 0.00109 -0.00556 -2.92502 D34 -0.80774 0.00012 -0.00647 0.00086 -0.00561 -0.81335 D35 1.30331 -0.00002 -0.00643 0.00054 -0.00589 1.29742 D36 -0.83415 0.00000 -0.00700 0.00063 -0.00637 -0.84052 D37 1.27757 0.00003 -0.00682 0.00040 -0.00642 1.27115 D38 -2.89457 -0.00012 -0.00678 0.00008 -0.00669 -2.90126 D39 -0.98196 -0.00016 -0.00048 -0.00072 -0.00120 -0.98315 D40 1.14147 0.00001 0.00001 -0.00021 -0.00020 1.14127 D41 -3.07797 -0.00004 -0.00027 -0.00026 -0.00053 -3.07850 D42 -3.08363 -0.00006 -0.00098 -0.00038 -0.00135 -3.08498 D43 -0.96020 0.00011 -0.00048 0.00013 -0.00035 -0.96056 D44 1.10354 0.00006 -0.00077 0.00008 -0.00069 1.10285 D45 1.07233 -0.00009 -0.00139 0.00044 -0.00096 1.07138 D46 -3.08742 0.00007 -0.00090 0.00094 0.00004 -3.08738 D47 -1.02368 0.00003 -0.00119 0.00090 -0.00029 -1.02397 D48 0.09243 -0.00006 -0.00455 -0.00008 -0.00463 0.08780 D49 -3.05403 -0.00015 -0.00570 -0.00095 -0.00666 -3.06069 D50 2.18012 -0.00009 -0.00427 -0.00007 -0.00434 2.17579 D51 -0.96634 -0.00018 -0.00543 -0.00093 -0.00636 -0.97270 D52 -2.00002 -0.00011 -0.00388 -0.00075 -0.00464 -2.00466 D53 1.13671 -0.00021 -0.00504 -0.00162 -0.00666 1.13005 D54 1.01592 0.00005 0.00081 0.00087 0.00167 1.01759 D55 3.10990 0.00003 0.00100 0.00066 0.00167 3.11157 D56 -1.07744 0.00001 0.00082 0.00042 0.00124 -1.07619 D57 -1.10952 0.00002 0.00067 0.00070 0.00137 -1.10814 D58 0.98446 0.00000 0.00087 0.00050 0.00137 0.98583 D59 3.08031 -0.00002 0.00069 0.00026 0.00094 3.08126 D60 3.09137 0.00002 0.00084 0.00087 0.00171 3.09309 D61 -1.09783 -0.00000 0.00104 0.00067 0.00170 -1.09613 D62 0.99802 -0.00002 0.00086 0.00042 0.00128 0.99930 D63 2.30225 -0.00001 0.00308 -0.00070 0.00237 2.30462 D64 -0.85380 0.00005 0.00394 0.00022 0.00417 -0.84963 D65 -1.83988 -0.00009 0.00298 -0.00074 0.00224 -1.83764 D66 1.28727 -0.00004 0.00384 0.00019 0.00403 1.29130 D67 0.25114 -0.00007 0.00295 -0.00103 0.00192 0.25306 D68 -2.90490 -0.00002 0.00382 -0.00010 0.00371 -2.90119 D69 -0.00903 -0.00006 -0.00102 -0.00029 -0.00131 -0.01034 D70 3.14140 -0.00003 -0.00018 0.00004 -0.00014 3.14125 D71 3.11409 -0.00003 -0.00138 -0.00021 -0.00159 3.11249 D72 -0.01868 0.00001 -0.00054 0.00012 -0.00042 -0.01910 D73 2.92677 0.00009 -0.00712 0.00183 -0.00529 2.92147 D74 -0.21349 0.00007 -0.00740 0.00166 -0.00573 -0.21922 D75 -0.22410 0.00005 -0.00800 0.00149 -0.00651 -0.23062 D76 2.91882 0.00004 -0.00827 0.00132 -0.00695 2.91187 D77 3.13696 -0.00001 -0.00088 -0.00008 -0.00096 3.13600 D78 -0.02016 0.00001 -0.00125 0.00037 -0.00088 -0.02104 D79 -0.00596 0.00000 -0.00061 0.00009 -0.00052 -0.00648 D80 3.12011 0.00003 -0.00098 0.00054 -0.00045 3.11966 D81 -3.13981 0.00001 0.00081 -0.00002 0.00079 -3.13902 D82 -0.00509 0.00000 0.00062 -0.00005 0.00058 -0.00451 D83 0.00309 -0.00001 0.00054 -0.00018 0.00036 0.00345 D84 3.13781 -0.00001 0.00036 -0.00021 0.00015 3.13796 D85 0.00495 -0.00000 0.00022 0.00004 0.00027 0.00521 D86 3.13825 0.00002 0.00010 0.00026 0.00035 3.13860 D87 -3.12129 -0.00003 0.00060 -0.00041 0.00019 -3.12111 D88 0.01200 -0.00001 0.00047 -0.00019 0.00027 0.01228 D89 3.13737 0.00002 0.00027 0.00017 0.00044 3.13781 D90 -0.00103 0.00000 0.00024 -0.00008 0.00016 -0.00088 D91 0.00403 0.00000 0.00040 -0.00004 0.00036 0.00439 D92 -3.13437 -0.00001 0.00037 -0.00029 0.00007 -3.13430 D93 -3.14018 -0.00002 -0.00034 -0.00026 -0.00060 -3.14078 D94 0.00390 -0.00001 -0.00020 -0.00006 -0.00026 0.00364 D95 -0.00178 -0.00000 -0.00031 -0.00001 -0.00032 -0.00210 D96 -3.14088 0.00001 -0.00016 0.00019 0.00002 -3.14086 D97 0.00073 0.00001 -0.00008 0.00014 0.00005 0.00078 D98 -3.13395 0.00001 0.00010 0.00017 0.00027 -3.13368 D99 3.13981 -0.00000 -0.00023 -0.00005 -0.00029 3.13952 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00007 0.00507 D101 3.13426 -0.00001 -0.00053 -0.00033 -0.00086 3.13340 D102 -0.00915 -0.00002 -0.00065 0.00013 -0.00052 -0.00967 D103 -0.00270 0.00007 0.00057 0.00049 0.00106 -0.00164 D104 3.13707 0.00006 0.00045 0.00095 0.00140 3.13847 D105 0.02692 -0.00005 0.00103 0.00049 0.00152 0.02843 D106 -3.13368 -0.00000 0.00048 -0.00006 0.00042 -3.13327 D107 -3.11939 -0.00014 -0.00009 -0.00035 -0.00044 -3.11983 D108 0.00319 -0.00009 -0.00064 -0.00090 -0.00154 0.00165 D109 -3.14141 -0.00003 -0.00016 -0.00025 -0.00041 3.14136 D110 -0.00162 -0.00000 -0.00021 0.00028 0.00007 -0.00154 D111 0.00202 -0.00002 -0.00003 -0.00072 -0.00075 0.00126 D112 -3.14138 0.00001 -0.00008 -0.00018 -0.00027 3.14154 D113 -3.13788 -0.00003 -0.00017 -0.00014 -0.00032 -3.13820 D114 -0.00168 0.00003 0.00004 0.00047 0.00050 -0.00118 D115 0.00552 -0.00005 -0.00012 -0.00068 -0.00081 0.00471 D116 -3.14147 0.00000 0.00009 -0.00007 0.00002 -3.14145 D117 -0.00495 0.00004 0.00007 0.00029 0.00036 -0.00459 D118 3.13339 0.00007 0.00016 0.00055 0.00071 3.13410 D119 -3.14109 -0.00002 -0.00014 -0.00033 -0.00047 -3.14156 D120 -0.00275 0.00001 -0.00005 -0.00007 -0.00012 -0.00287 D121 3.12343 0.00008 -0.00023 -0.00003 -0.00026 3.12318 D122 0.00069 0.00004 0.00032 0.00051 0.00083 0.00152 D123 -0.01497 0.00005 -0.00031 -0.00029 -0.00060 -0.01557 D124 -3.13772 0.00001 0.00023 0.00025 0.00049 -3.13723 Item Value Threshold Converged? Maximum Force 0.001053 0.000002 NO RMS Force 0.000192 0.000001 NO Maximum Displacement 0.057960 0.000006 NO RMS Displacement 0.010108 0.000004 NO Predicted change in Energy=-1.498616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904424 8.093934 6.704138 2 9 0 -1.697116 11.031374 3.031025 3 9 0 2.326210 9.166640 -0.069050 4 8 0 1.179811 8.322177 4.498453 5 7 0 1.074078 11.293721 4.982854 6 7 0 2.358732 11.084144 5.335869 7 7 0 2.150322 13.031612 4.209040 8 7 0 -0.478463 7.328921 6.512164 9 7 0 3.576726 4.006154 12.023648 10 6 0 2.959650 12.153592 4.851169 11 6 0 0.970723 12.450676 4.309872 12 6 0 0.043366 10.318303 5.242069 13 6 0 0.064145 9.137390 4.241970 14 6 0 -1.256038 8.321404 4.396651 15 6 0 -1.258987 7.091759 3.487667 16 6 0 -1.427048 7.895619 5.824278 17 6 0 -2.171687 7.365266 8.069208 18 6 0 -0.876195 7.025333 7.794137 19 6 0 2.819639 4.517834 11.310148 20 6 0 0.070419 6.383113 8.710893 21 6 0 -0.195117 6.294091 10.081184 22 6 0 0.699803 5.681278 10.936450 23 6 0 1.889336 5.147988 10.430125 24 6 0 2.168348 5.235277 9.063589 25 6 0 1.263553 5.847741 8.216640 26 6 0 0.194841 9.631046 2.813892 27 6 0 1.224436 9.171953 1.999062 28 6 0 1.321625 9.625974 0.697036 29 6 0 0.428094 10.529596 0.153898 30 6 0 -0.601291 10.997665 0.958918 31 6 0 -0.695804 10.542445 2.258628 32 1 0 4.019077 12.307880 4.972255 33 1 0 0.031634 12.819587 3.932315 34 1 0 0.992173 7.858171 5.332640 35 1 0 -2.083140 8.977160 4.125614 36 1 0 -2.729378 7.215535 8.977302 37 1 0 -1.101762 6.719116 10.487649 38 1 0 0.488554 5.619093 11.993895 39 1 0 3.087305 4.822251 8.673944 40 1 0 1.472392 5.910526 7.159126 41 1 0 1.940932 8.466322 2.387716 42 1 0 0.539293 10.859111 -0.868133 43 1 0 -1.325916 11.709752 0.592975 44 1 0 -0.912131 10.834150 5.209134 45 1 0 0.195752 9.926313 6.244800 46 1 0 -0.406383 6.456655 3.720711 47 1 0 -2.172689 6.517563 3.629713 48 1 0 -1.196757 7.389808 2.442676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855709 0.000000 3 F 8.624749 5.410623 0.000000 4 O 4.647377 4.215425 4.784291 0.000000 5 N 5.387944 3.399703 5.622636 3.012623 0.000000 6 N 6.205991 4.665296 5.735070 3.117624 1.348657 7 N 7.493774 4.493490 5.768102 4.817098 2.185716 8 N 2.550958 5.226051 7.386188 2.791319 4.524247 9 N 9.328046 12.571174 13.207110 9.000101 10.437656 10 C 7.368967 5.124233 5.790655 4.239337 2.076559 11 C 6.303211 3.281345 5.638900 4.138090 1.342435 12 C 3.971766 2.902837 5.894547 2.414330 1.442568 13 C 3.995431 2.855802 4.868541 1.405370 2.493720 14 C 2.844893 3.066500 5.787003 2.437975 3.822008 15 C 3.749334 3.990119 5.459762 2.912620 5.033415 16 C 1.730931 4.208107 7.101672 2.955583 4.302409 17 C 1.712098 6.248909 9.471392 4.989840 5.957628 18 C 2.538448 6.277700 8.756158 4.095179 5.470468 19 C 8.171213 11.461726 12.302074 7.972530 9.433678 20 C 3.975382 7.549266 9.482827 4.768162 6.246573 21 C 4.688733 8.625694 10.846007 6.096756 7.252595 22 C 6.060019 9.841977 11.658215 6.975139 8.190538 23 C 6.748460 10.110567 11.250471 6.764882 8.252724 24 C 6.282671 9.215660 9.944126 5.598805 7.386107 25 C 4.970421 7.907353 8.988715 4.467075 6.336559 26 C 5.205974 2.363803 3.615212 2.349692 2.870878 27 C 6.351956 3.613566 2.343293 2.640278 3.664358 28 C 7.502794 4.066380 1.344271 4.021290 4.605529 29 C 7.742336 3.611946 2.347381 4.930816 4.931531 30 C 6.836931 2.344269 3.602725 4.781095 4.368818 31 C 5.534959 1.355829 4.055058 3.669379 3.334412 32 H 8.288041 6.170308 6.176403 4.916477 3.114747 33 H 6.215725 2.645488 5.883878 4.676059 2.125697 34 H 4.137640 4.753833 5.715767 0.972819 3.454282 35 H 2.846643 2.359436 6.088799 3.348860 4.008659 36 H 2.443256 7.140336 10.545248 6.047024 6.859555 37 H 4.410745 8.634307 11.365969 6.606500 7.480913 38 H 6.754159 10.695933 12.707349 7.997884 9.038747 39 H 7.105270 9.658490 9.792493 5.772585 7.717328 40 H 4.912311 7.301375 7.973569 3.602893 5.820103 41 H 6.499819 4.497636 2.583522 2.248398 3.934509 42 H 8.766109 4.498291 2.587676 5.970473 5.891428 43 H 7.274073 2.557747 4.499302 5.745180 5.020367 44 H 3.703114 2.323630 6.413007 3.345339 2.051203 45 H 3.630385 3.890046 6.706762 2.567362 2.057613 46 H 4.221579 4.803095 5.401238 2.569254 5.213634 47 H 3.531639 4.578110 6.398323 3.905201 5.931625 48 H 4.644564 3.722569 4.677306 3.277744 5.181673 6 7 8 9 10 6 N 0.000000 7 N 2.259605 0.000000 8 N 4.851293 6.688466 0.000000 9 N 9.813656 12.023379 7.606695 0.000000 10 C 1.318998 1.355825 6.152802 10.872258 0.000000 11 C 2.201511 1.318753 5.760434 11.730454 2.082569 12 C 2.440539 3.587264 3.289658 9.915527 3.467824 13 C 3.201811 4.417940 2.952755 9.961040 4.225227 14 C 4.645580 5.815888 2.462730 10.007401 5.715267 15 C 5.695865 6.886627 3.132578 10.284360 6.728907 16 C 4.973666 6.464132 1.301594 8.865545 6.190346 17 C 6.467294 8.104823 2.300590 7.743738 7.721040 18 C 5.742976 7.621556 1.376158 6.843443 7.047965 19 C 8.889368 11.106671 6.465318 1.159344 10.002140 20 C 6.223090 8.294289 2.455653 5.377590 7.519545 21 C 7.210046 9.239987 3.726803 4.820231 8.464004 22 C 7.956728 10.069234 4.865938 3.502103 9.166701 23 C 7.836436 10.045972 5.070835 2.586578 9.019358 24 C 6.938399 9.184216 4.230689 3.500888 8.138411 25 C 6.076033 8.273768 2.851974 4.820324 7.346217 26 C 3.626884 4.163436 4.407985 11.309119 4.261209 27 C 4.009661 4.542933 5.163789 11.520029 4.476120 28 C 4.971984 4.961782 6.506342 12.843676 5.131160 29 C 5.557672 5.066590 7.175912 13.905400 5.577678 30 C 5.284592 4.719281 6.656824 13.739189 5.400564 31 C 4.369558 4.254468 5.335405 12.503329 4.762290 32 H 2.094395 2.144418 6.883983 10.901215 1.077428 33 H 3.224455 2.147178 6.087958 12.478540 3.140242 34 H 3.503483 5.419251 1.958100 8.141716 4.749044 35 H 5.063035 5.862402 3.314709 10.914391 6.003822 36 H 7.356291 8.965185 3.340116 7.703720 8.589203 37 H 7.587445 9.478639 4.069993 5.622073 8.820346 38 H 8.814400 10.877081 5.823058 3.484145 9.991222 39 H 7.133363 9.391854 4.865325 3.482250 8.269127 40 H 5.556634 7.737730 2.497246 5.631913 6.820152 41 H 3.964738 4.919648 4.915102 10.743375 4.549983 42 H 6.469207 5.752639 8.244201 14.912647 6.343833 43 H 6.038465 5.187241 7.412601 14.630161 6.057663 44 H 3.282849 3.899698 3.764649 10.639970 4.106062 45 H 2.616334 4.196135 2.696756 8.937245 3.813412 46 H 5.627455 7.071441 2.925449 9.529369 6.712913 47 H 6.655704 7.839444 3.440527 10.479556 7.719953 48 H 5.887290 6.793595 4.132842 11.226321 6.765367 11 12 13 14 15 11 C 0.000000 12 C 2.505194 0.000000 13 C 3.435747 1.547638 0.000000 14 C 4.692215 2.528000 1.559693 0.000000 15 C 5.862220 3.896747 2.550345 1.529147 0.000000 16 C 5.365750 2.893178 2.503866 1.499552 2.476729 17 C 7.061781 4.649688 4.773585 3.903881 4.679567 18 C 6.707127 4.266415 4.238267 3.656090 4.323960 19 C 10.740221 8.841647 8.882127 8.881144 9.189749 20 C 7.549494 5.245874 5.249509 4.912142 5.436137 21 C 8.518848 6.298269 6.499844 6.127761 6.726259 22 C 9.476798 7.372848 7.560743 7.318781 7.830114 23 C 9.572388 7.553522 7.585506 7.507780 7.866887 24 C 8.723195 6.704978 6.549974 6.559795 6.803239 25 C 7.677718 5.506620 5.297015 5.201891 5.502180 26 C 3.284853 2.528104 1.516637 2.515023 3.002594 27 C 4.019233 3.636776 2.525492 3.553114 3.565185 28 C 4.599419 4.771854 3.792958 4.693975 4.568307 29 C 4.610544 5.107068 4.333940 5.070835 5.077301 30 C 3.976350 4.384347 3.831692 4.405573 4.699281 31 C 3.259794 3.081807 2.546635 3.133373 3.706069 32 H 3.122756 4.453930 5.121212 6.637028 7.567687 33 H 1.077280 2.823476 3.695338 4.701846 5.888246 34 H 4.705063 2.638312 1.920207 2.478934 3.009823 35 H 4.628752 2.750848 2.156397 1.089759 2.154284 36 H 7.929839 5.591712 5.824144 4.937209 5.684493 37 H 8.678185 6.463867 6.798227 6.300110 7.011657 38 H 10.293067 8.238199 8.523548 8.250103 8.807869 39 H 9.039796 7.158905 6.884933 7.028793 7.137114 40 H 7.151467 5.014550 4.572264 4.570331 4.726029 41 H 4.528914 3.895885 2.722301 3.778550 3.652233 42 H 5.434238 6.154103 5.413247 6.114010 6.033220 43 H 4.431572 5.042334 4.675947 5.094481 5.450650 44 H 2.639501 1.086350 2.183464 2.663136 4.133915 45 H 3.273673 1.087358 2.156628 2.845888 4.213401 46 H 6.178335 4.174821 2.771181 2.157799 1.088394 47 H 6.748739 4.685745 3.498825 2.163859 1.088452 48 H 5.813499 4.236813 2.807379 2.165503 1.088445 16 17 18 19 20 16 C 0.000000 17 C 2.423937 0.000000 18 C 2.222877 1.367303 0.000000 19 C 7.716123 6.597340 5.684107 0.000000 20 C 3.586450 2.530498 1.465935 4.218247 0.000000 21 C 4.712090 3.017000 2.495829 3.708665 1.398618 22 C 5.963313 4.393444 3.763560 2.446826 2.416982 23 C 6.305688 5.194435 4.256879 1.427234 2.791013 24 C 5.522448 4.935743 3.753006 2.446616 2.417278 25 C 4.142045 3.758390 2.478660 3.709426 1.398027 26 C 3.834665 6.192945 5.721862 10.257723 6.733437 27 C 4.826144 7.186407 6.527137 10.530993 7.359215 28 C 6.069427 8.465398 7.871632 11.873302 8.735192 29 C 6.521702 8.912013 8.506132 12.896615 9.515430 30 C 5.828919 8.137364 7.910450 12.682229 9.046458 31 C 4.500474 6.784950 6.560829 11.427349 7.714847 32 H 7.060755 8.505652 7.735115 10.113968 8.041901 33 H 5.472910 7.191532 7.022194 11.450961 8.016515 34 H 2.468955 4.212098 3.200529 7.087178 3.799740 35 H 2.117934 4.261217 4.327170 9.774475 5.691368 36 H 3.478525 1.076138 2.206885 6.596314 2.933047 37 H 4.820477 2.722335 2.720231 4.571601 2.154940 38 H 6.849545 5.052640 4.634438 2.667254 3.396567 39 H 6.159997 5.872787 4.619195 2.667187 3.396948 40 H 3.758877 4.027881 2.676171 4.581010 2.144026 41 H 4.845508 7.099670 6.264347 9.796554 6.915283 42 H 7.578730 9.971581 9.577911 13.918416 10.583578 43 H 6.474903 8.688150 8.602486 13.556072 9.809354 44 H 3.046064 4.669011 4.603327 9.541715 5.747995 45 H 2.633256 3.936013 3.459075 7.860927 4.318748 46 H 2.745427 4.780303 4.139676 8.471470 5.013448 47 H 2.696504 4.519703 4.391031 9.376104 5.555897 48 H 3.426968 5.710425 5.373429 10.149470 6.473771 21 22 23 24 25 21 C 0.000000 22 C 1.381269 0.000000 23 C 2.404216 1.398482 0.000000 24 C 2.782545 2.421395 1.397458 0.000000 25 C 2.409039 2.782605 2.404324 1.382421 0.000000 26 C 8.006302 9.046083 8.998674 7.891530 6.681709 27 C 8.695856 9.609212 9.365746 8.142231 7.050546 28 C 10.072943 10.990583 10.728825 9.486537 8.415633 29 C 10.811054 11.825542 11.691783 10.509087 9.360854 30 C 10.271530 11.380157 11.407266 10.322873 9.092519 31 C 8.915805 10.044066 10.127018 9.092684 7.834363 32 H 8.945739 9.513205 9.251389 8.377704 7.736430 33 H 8.968953 10.022965 10.223797 9.403047 8.275247 34 H 5.138548 6.018890 5.842461 4.709877 3.526037 35 H 6.799433 8.061954 8.377946 7.514016 6.142484 36 H 2.913776 4.236920 5.264786 5.283616 4.288702 37 H 1.080678 2.127009 3.379115 3.863075 3.392859 38 H 2.140442 1.080131 2.151629 3.399370 3.862714 39 H 3.862762 3.399563 2.150676 1.080229 2.141687 40 H 3.386167 3.862335 3.384486 2.137124 1.079765 41 H 8.274705 9.076218 8.700250 7.420152 6.425898 42 H 11.885550 12.891234 12.731464 11.529113 10.400552 43 H 10.983360 12.142220 12.254147 11.219626 9.959357 44 H 6.697993 7.870996 8.212150 7.462812 6.216347 45 H 5.297514 6.347123 6.574006 5.817433 4.654364 46 H 6.366056 7.341100 7.211045 6.055357 4.834547 47 H 6.751459 7.895504 8.038743 7.072190 5.770297 48 H 7.781432 8.869060 8.851501 7.733203 6.462953 26 27 28 29 30 26 C 0.000000 27 C 1.390964 0.000000 28 C 2.398072 1.382337 0.000000 29 C 2.817333 2.425281 1.382002 0.000000 30 C 2.437704 2.783596 2.376494 1.388084 0.000000 31 C 1.390041 2.373383 2.710814 2.386043 1.380364 32 H 5.142835 5.146254 5.722444 6.266899 6.258701 33 H 3.382942 4.297148 4.725492 4.435953 3.544162 34 H 3.181653 3.590642 4.972172 5.854406 5.614712 35 H 2.708760 3.937033 4.875299 4.948827 4.038104 36 H 7.236945 8.255667 9.528045 9.940074 9.117442 37 H 8.309456 9.136942 10.496606 11.119650 10.457207 38 H 10.022699 10.633015 12.015329 12.818043 12.324265 39 H 8.113635 8.181945 9.477576 10.594167 10.548133 40 H 5.861353 6.109389 7.455595 8.455742 8.283822 41 H 2.141738 1.078115 2.141666 3.396428 3.861613 42 H 3.896677 3.396577 2.140659 1.079580 2.158296 43 H 3.400910 3.862875 3.370821 2.159191 1.079844 44 H 2.900005 4.199092 5.177681 5.238737 4.264704 45 H 3.443590 4.433231 5.668816 6.125114 5.451938 46 H 3.355675 3.605064 4.708844 5.477897 5.318483 47 H 3.995565 4.609258 5.520240 5.911156 5.447362 48 H 2.664112 3.038916 3.793408 4.211521 3.946232 31 32 33 34 35 31 C 0.000000 32 H 5.719321 0.000000 33 H 2.918179 4.152471 0.000000 34 H 4.416350 5.393694 5.243968 0.000000 35 H 2.803651 7.003396 4.390203 3.488065 0.000000 36 H 7.768161 9.354893 8.029974 5.248475 5.201905 37 H 9.082920 9.374265 9.026225 5.679448 6.821829 38 H 10.973492 10.320266 10.818732 7.045525 8.933088 39 H 9.390890 8.402699 9.786601 4.977017 8.042641 40 H 7.083122 7.224551 7.760362 2.712928 5.590012 41 H 3.358471 5.075046 4.998212 3.153184 4.412981 42 H 3.376740 6.951112 5.210132 6.903646 5.946125 43 H 2.129330 6.935762 3.771719 6.532429 4.529899 44 H 2.972772 5.152164 2.542227 3.535262 2.448202 45 H 4.130867 4.680709 3.707500 2.396567 3.253489 46 H 4.349153 7.442304 6.381500 2.553139 3.054244 47 H 4.501193 8.583015 6.683271 3.835823 2.510688 48 H 3.197491 7.602047 5.762853 3.655499 2.477426 36 37 38 39 40 36 H 0.000000 37 H 2.275240 0.000000 38 H 4.690794 2.451108 0.000000 39 H 6.297113 4.943268 4.290750 0.000000 40 H 4.760639 4.284758 4.942455 2.467177 0.000000 41 H 8.173060 8.827209 10.123971 7.355956 5.433044 42 H 10.995110 12.197803 13.888561 11.575287 9.476077 43 H 9.615852 11.084280 13.052563 11.498532 9.196514 44 H 5.531352 6.695684 8.671316 8.008953 5.807795 45 H 4.834384 5.474616 7.189574 6.349273 4.311884 46 H 5.796891 6.807634 8.363492 6.277870 3.956102 47 H 5.421603 6.943975 8.823208 7.482371 5.109976 48 H 6.714211 8.073441 9.859082 7.985878 5.617609 41 42 43 44 45 41 H 0.000000 42 H 4.276749 0.000000 43 H 4.940974 2.517425 0.000000 44 H 4.659074 6.248233 4.716653 0.000000 45 H 4.478205 7.182057 6.118762 1.767534 0.000000 46 H 3.365342 6.429107 6.182500 4.651198 4.332680 47 H 4.718273 6.814287 6.074342 4.766183 4.905891 48 H 3.317679 5.100136 4.701063 4.426939 4.777979 46 47 48 46 H 0.000000 47 H 1.769696 0.000000 48 H 1.768853 1.767006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387024 0.0703783 0.0657696 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5222259223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4823763902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.008804 -0.000260 -0.001158 Rot= 1.000000 -0.000039 0.000078 -0.000228 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2602 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2371 618. Error on total polarization charges = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55975014 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028297 0.000015533 0.000121510 2 9 0.000014660 0.000011834 -0.000024617 3 9 -0.000090326 0.000045501 0.000064200 4 8 -0.000130312 -0.000043376 -0.000042481 5 7 -0.000182797 -0.000246926 -0.000010106 6 7 -0.000043703 0.000200515 -0.000104617 7 7 -0.000111069 -0.000127248 0.000040533 8 7 0.000073399 -0.000082366 -0.000076711 9 7 0.000032482 -0.000073776 0.000127647 10 6 0.000340765 -0.000036745 0.000083919 11 6 0.000004618 0.000128698 -0.000093625 12 6 -0.000010098 0.000187274 0.000037932 13 6 0.000307540 -0.000158698 0.000117603 14 6 -0.000264730 -0.000045559 0.000007406 15 6 0.000011554 0.000015271 -0.000031321 16 6 0.000100575 -0.000036679 0.000035888 17 6 0.000003958 0.000045125 0.000063277 18 6 -0.000104311 0.000063039 -0.000032292 19 6 -0.000077205 0.000129540 -0.000272405 20 6 -0.000088394 0.000067551 -0.000034410 21 6 -0.000058630 -0.000026077 0.000163368 22 6 -0.000192420 0.000094147 0.000074006 23 6 0.000076576 -0.000075748 0.000058294 24 6 0.000044446 -0.000008018 -0.000139309 25 6 0.000215490 -0.000053950 -0.000028417 26 6 -0.000009018 0.000131329 0.000053640 27 6 0.000001879 0.000031571 -0.000004883 28 6 0.000214481 -0.000130043 -0.000194755 29 6 -0.000118521 0.000094282 0.000096710 30 6 0.000000840 0.000049812 -0.000047224 31 6 0.000011474 -0.000117344 -0.000054352 32 1 0.000029001 -0.000003054 0.000004046 33 1 0.000027020 0.000010186 0.000080512 34 1 0.000007584 0.000105232 -0.000050684 35 1 0.000006843 -0.000121129 0.000024856 36 1 -0.000035019 0.000017490 0.000008152 37 1 0.000024402 -0.000060928 0.000040362 38 1 -0.000053000 0.000017620 0.000008125 39 1 0.000016805 -0.000006361 -0.000057825 40 1 0.000027340 -0.000030149 0.000023589 41 1 -0.000017886 -0.000008026 0.000008367 42 1 0.000009744 -0.000002861 -0.000025455 43 1 0.000007849 -0.000005350 -0.000002652 44 1 0.000010015 -0.000076191 0.000029077 45 1 -0.000046199 0.000040959 -0.000007177 46 1 -0.000001043 0.000001994 0.000009039 47 1 0.000044918 0.000068618 0.000000332 48 1 -0.000003280 0.000003484 -0.000047072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340765 RMS 0.000092372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219241 RMS 0.000058850 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.80D-05 DEPred=-1.50D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.5676D-01 1.1793D-01 Trust test= 1.20D+00 RLast= 3.93D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00278 0.00311 0.00386 0.00755 0.01003 Eigenvalues --- 0.01054 0.01232 0.01338 0.01641 0.01733 Eigenvalues --- 0.01742 0.01814 0.01847 0.01975 0.02060 Eigenvalues --- 0.02116 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02388 0.02492 0.02545 Eigenvalues --- 0.02579 0.02696 0.03686 0.04506 0.04977 Eigenvalues --- 0.05074 0.05442 0.05591 0.05637 0.05696 Eigenvalues --- 0.05943 0.07083 0.08062 0.09613 0.12805 Eigenvalues --- 0.15796 0.15849 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16054 0.16152 0.17236 Eigenvalues --- 0.18823 0.19193 0.21084 0.21996 0.22380 Eigenvalues --- 0.22502 0.22953 0.23373 0.23532 0.23729 Eigenvalues --- 0.23938 0.24472 0.24577 0.24872 0.24997 Eigenvalues --- 0.24998 0.25000 0.25031 0.25626 0.25850 Eigenvalues --- 0.26738 0.28704 0.29513 0.30209 0.30875 Eigenvalues --- 0.31141 0.33505 0.34855 0.34934 0.34979 Eigenvalues --- 0.35042 0.35097 0.35236 0.35316 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36355 0.36476 0.37529 Eigenvalues --- 0.38950 0.39588 0.41335 0.42178 0.42919 Eigenvalues --- 0.43523 0.44070 0.44639 0.46076 0.46742 Eigenvalues --- 0.47176 0.47313 0.47473 0.47814 0.47955 Eigenvalues --- 0.48410 0.48854 0.49097 0.50114 0.52793 Eigenvalues --- 0.53105 0.53758 0.54541 0.56537 0.60261 Eigenvalues --- 0.64320 0.67192 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.28269740D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28429 0.49899 0.39973 0.06578 -0.27633 RFO-DIIS coefs: 0.04077 -0.02815 0.01492 Iteration 1 RMS(Cart)= 0.00656458 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27099 0.00012 -0.00066 0.00081 0.00015 3.27114 R2 3.23540 -0.00007 0.00061 -0.00070 -0.00009 3.23530 R3 2.56215 -0.00002 0.00064 -0.00052 0.00012 2.56226 R4 2.54030 -0.00012 -0.00057 0.00017 -0.00040 2.53990 R5 2.65577 -0.00015 -0.00047 -0.00006 -0.00053 2.65524 R6 1.83836 -0.00010 -0.00020 -0.00001 -0.00021 1.83815 R7 2.54859 0.00010 -0.00068 0.00081 0.00013 2.54872 R8 2.53683 0.00006 0.00076 -0.00052 0.00024 2.53708 R9 2.72606 -0.00002 -0.00076 0.00043 -0.00033 2.72573 R10 2.49255 -0.00004 0.00004 -0.00006 -0.00001 2.49253 R11 2.56214 0.00006 -0.00037 0.00036 -0.00001 2.56213 R12 2.49208 0.00004 -0.00114 0.00102 -0.00012 2.49196 R13 2.45966 -0.00002 -0.00007 0.00006 -0.00001 2.45964 R14 2.60056 0.00006 -0.00036 0.00042 0.00006 2.60062 R15 2.19084 0.00013 -0.00034 0.00036 0.00002 2.19086 R16 2.03604 0.00002 -0.00025 0.00030 0.00005 2.03610 R17 2.03576 -0.00004 0.00005 -0.00012 -0.00008 2.03569 R18 2.92461 0.00011 -0.00033 0.00048 0.00015 2.92476 R19 2.05290 -0.00004 0.00037 -0.00037 -0.00000 2.05290 R20 2.05481 -0.00003 0.00044 -0.00043 0.00001 2.05482 R21 2.94739 0.00020 -0.00165 0.00241 0.00076 2.94815 R22 2.86603 0.00016 -0.00068 0.00112 0.00044 2.86647 R23 2.88967 -0.00002 0.00004 -0.00011 -0.00007 2.88960 R24 2.83374 0.00009 -0.00099 0.00121 0.00022 2.83397 R25 2.05935 -0.00009 0.00049 -0.00070 -0.00021 2.05914 R26 2.05677 0.00000 -0.00004 0.00004 -0.00000 2.05676 R27 2.05688 -0.00008 0.00039 -0.00056 -0.00016 2.05671 R28 2.05686 0.00005 -0.00021 0.00033 0.00012 2.05698 R29 2.58383 0.00000 0.00018 -0.00013 0.00005 2.58387 R30 2.03361 0.00002 -0.00019 0.00021 0.00003 2.03363 R31 2.77022 -0.00002 0.00026 -0.00027 -0.00000 2.77021 R32 2.69708 -0.00014 0.00074 -0.00095 -0.00021 2.69687 R33 2.64300 0.00015 -0.00064 0.00087 0.00023 2.64324 R34 2.64189 0.00022 -0.00090 0.00124 0.00034 2.64223 R35 2.61022 -0.00012 0.00030 -0.00056 -0.00027 2.60995 R36 2.04219 -0.00003 0.00018 -0.00023 -0.00005 2.04213 R37 2.64275 0.00022 -0.00088 0.00124 0.00035 2.64310 R38 2.04115 0.00002 -0.00002 0.00009 0.00006 2.04122 R39 2.64081 0.00010 -0.00060 0.00071 0.00010 2.64091 R40 2.61240 -0.00013 0.00042 -0.00065 -0.00022 2.61217 R41 2.04134 0.00004 -0.00012 0.00023 0.00011 2.04145 R42 2.04046 -0.00002 0.00006 -0.00011 -0.00006 2.04040 R43 2.62854 0.00008 -0.00051 0.00059 0.00008 2.62862 R44 2.62680 0.00000 0.00018 -0.00012 0.00005 2.62685 R45 2.61224 0.00010 -0.00022 0.00045 0.00023 2.61247 R46 2.03734 -0.00000 0.00003 -0.00006 -0.00003 2.03732 R47 2.61161 0.00009 -0.00036 0.00046 0.00010 2.61171 R48 2.62310 -0.00006 0.00025 -0.00031 -0.00006 2.62304 R49 2.04011 0.00002 -0.00012 0.00017 0.00005 2.04016 R50 2.60851 0.00002 -0.00024 0.00021 -0.00003 2.60848 R51 2.04061 -0.00001 0.00008 -0.00008 -0.00000 2.04061 A1 1.56203 0.00004 -0.00052 0.00070 0.00017 1.56221 A2 1.85464 -0.00007 0.00172 -0.00195 -0.00023 1.85441 A3 1.91610 -0.00013 0.00103 -0.00152 -0.00049 1.91561 A4 2.12761 -0.00004 -0.00062 0.00079 0.00017 2.12777 A5 2.23676 0.00017 -0.00041 0.00083 0.00041 2.23717 A6 1.78419 0.00022 -0.00235 0.00316 0.00082 1.78501 A7 1.78488 0.00016 -0.00158 0.00226 0.00069 1.78556 A8 1.95815 -0.00007 0.00054 -0.00062 -0.00008 1.95807 A9 2.01214 -0.00022 0.00261 -0.00350 -0.00088 2.01126 A10 2.12091 0.00011 -0.00140 0.00180 0.00040 2.12131 A11 2.15010 0.00011 -0.00121 0.00169 0.00048 2.15058 A12 1.92743 -0.00003 0.00028 -0.00040 -0.00012 1.92731 A13 2.13879 0.00000 0.00084 -0.00067 0.00016 2.13896 A14 2.21691 0.00003 -0.00110 0.00105 -0.00006 2.21685 A15 1.97168 -0.00006 0.00140 -0.00153 -0.00013 1.97155 A16 1.87749 0.00009 -0.00093 0.00163 0.00071 1.87820 A17 1.88528 -0.00002 0.00009 -0.00006 0.00003 1.88531 A18 1.93322 0.00000 -0.00049 0.00023 -0.00026 1.93296 A19 1.89543 0.00002 -0.00090 0.00076 -0.00014 1.89529 A20 1.89906 -0.00004 0.00085 -0.00106 -0.00021 1.89885 A21 1.91276 0.00001 -0.00025 0.00047 0.00022 1.91299 A22 1.92877 -0.00003 -0.00138 0.00102 -0.00036 1.92841 A23 1.86737 -0.00001 -0.00016 0.00009 -0.00007 1.86730 A24 1.90049 0.00000 -0.00017 0.00032 0.00015 1.90064 A25 1.94042 -0.00001 0.00160 -0.00208 -0.00048 1.93994 A26 1.91411 0.00003 0.00036 0.00017 0.00053 1.91465 A27 1.94269 -0.00010 0.00038 -0.00103 -0.00065 1.94204 A28 1.91718 -0.00004 -0.00221 0.00204 -0.00017 1.91701 A29 1.87858 0.00009 0.00020 0.00049 0.00069 1.87927 A30 1.91493 0.00013 -0.00103 0.00147 0.00043 1.91536 A31 1.91195 -0.00003 0.00150 -0.00168 -0.00018 1.91177 A32 1.89768 -0.00004 0.00123 -0.00134 -0.00011 1.89756 A33 1.91818 -0.00001 -0.00050 0.00033 -0.00018 1.91801 A34 1.92650 -0.00004 0.00099 -0.00110 -0.00011 1.92639 A35 1.92879 0.00003 -0.00035 0.00052 0.00017 1.92896 A36 1.89845 0.00002 -0.00004 0.00013 0.00009 1.89854 A37 1.89713 -0.00000 -0.00048 0.00041 -0.00008 1.89705 A38 1.89414 0.00000 0.00039 -0.00028 0.00010 1.89425 A39 1.98589 -0.00001 0.00030 -0.00040 -0.00010 1.98578 A40 2.15165 -0.00002 0.00105 -0.00071 0.00033 2.15198 A41 2.14559 0.00004 -0.00130 0.00110 -0.00021 2.14538 A42 1.92934 -0.00006 0.00062 -0.00085 -0.00023 1.92911 A43 2.10625 -0.00000 -0.00032 0.00011 -0.00021 2.10604 A44 2.24745 0.00006 -0.00028 0.00073 0.00045 2.24790 A45 1.98931 0.00010 -0.00092 0.00116 0.00024 1.98955 A46 2.08586 -0.00008 0.00018 -0.00057 -0.00038 2.08547 A47 2.20798 -0.00002 0.00074 -0.00060 0.00015 2.20813 A48 2.11530 -0.00001 0.00060 -0.00049 0.00011 2.11541 A49 2.09183 -0.00004 0.00019 -0.00031 -0.00012 2.09171 A50 2.07605 0.00005 -0.00079 0.00080 0.00001 2.07606 A51 2.10817 -0.00004 0.00045 -0.00051 -0.00006 2.10810 A52 2.09757 0.00008 -0.00056 0.00106 0.00049 2.09807 A53 2.07734 -0.00004 0.00011 -0.00053 -0.00042 2.07692 A54 2.08989 -0.00004 0.00065 -0.00065 0.00000 2.08990 A55 2.10019 -0.00004 0.00062 -0.00079 -0.00017 2.10002 A56 2.09307 0.00007 -0.00127 0.00144 0.00017 2.09324 A57 2.09389 -0.00003 0.00063 -0.00062 0.00001 2.09390 A58 2.09484 -0.00007 0.00071 -0.00082 -0.00011 2.09473 A59 2.09445 0.00010 -0.00135 0.00145 0.00010 2.09455 A60 2.08989 -0.00007 0.00096 -0.00107 -0.00011 2.08979 A61 2.09288 0.00008 -0.00123 0.00144 0.00021 2.09310 A62 2.10040 -0.00001 0.00027 -0.00037 -0.00010 2.10030 A63 2.10789 0.00001 0.00008 -0.00002 0.00006 2.10795 A64 2.08179 0.00004 -0.00065 0.00085 0.00020 2.08199 A65 2.09348 -0.00005 0.00057 -0.00083 -0.00026 2.09322 A66 2.10360 0.00002 -0.00121 0.00112 -0.00010 2.10351 A67 2.13452 0.00006 0.00056 -0.00032 0.00024 2.13475 A68 2.04505 -0.00007 0.00067 -0.00081 -0.00014 2.04491 A69 2.08910 0.00005 -0.00026 0.00045 0.00019 2.08929 A70 2.09067 -0.00004 -0.00017 -0.00016 -0.00034 2.09033 A71 2.10342 -0.00001 0.00043 -0.00029 0.00015 2.10356 A72 2.06814 0.00004 0.00013 0.00010 0.00023 2.06837 A73 2.07444 0.00003 -0.00017 0.00023 0.00007 2.07450 A74 2.14061 -0.00007 0.00004 -0.00034 -0.00030 2.14031 A75 2.06239 0.00003 0.00007 0.00012 0.00019 2.06257 A76 2.10022 -0.00003 -0.00026 0.00001 -0.00025 2.09997 A77 2.12057 -0.00000 0.00019 -0.00012 0.00006 2.12064 A78 2.07789 -0.00000 0.00013 -0.00016 -0.00003 2.07786 A79 2.12171 -0.00001 0.00017 -0.00014 0.00002 2.12173 A80 2.08358 0.00001 -0.00030 0.00031 0.00001 2.08359 A81 2.07381 -0.00001 0.00064 -0.00055 0.00009 2.07390 A82 2.05787 -0.00006 0.00004 -0.00024 -0.00020 2.05767 A83 2.15133 0.00007 -0.00065 0.00074 0.00009 2.15142 A84 3.14319 -0.00015 -0.00455 -0.00459 -0.00914 3.13405 A85 3.14093 0.00004 0.00112 0.00215 0.00327 3.14421 D1 0.00077 -0.00000 -0.00122 0.00131 0.00009 0.00086 D2 3.13075 0.00002 0.00124 0.00083 0.00207 3.13282 D3 0.00538 0.00001 0.00058 -0.00068 -0.00010 0.00528 D4 -3.11920 -0.00000 -0.00015 -0.00050 -0.00065 -3.11986 D5 1.24825 -0.00003 0.00200 -0.00292 -0.00092 1.24733 D6 -0.84622 -0.00003 0.00324 -0.00426 -0.00102 -0.84724 D7 -2.92924 -0.00004 0.00367 -0.00509 -0.00142 -2.93066 D8 0.00683 -0.00002 0.00052 -0.00113 -0.00062 0.00621 D9 3.07528 0.00001 0.00038 0.00020 0.00058 3.07585 D10 -0.00853 0.00001 -0.00032 0.00092 0.00060 -0.00794 D11 -3.13927 0.00005 -0.00178 0.00325 0.00147 -3.13780 D12 -3.07115 -0.00001 -0.00017 -0.00051 -0.00068 -3.07183 D13 0.08130 0.00003 -0.00163 0.00182 0.00020 0.08150 D14 -1.35359 0.00004 0.00422 -0.00049 0.00373 -1.34986 D15 2.79056 0.00001 0.00458 -0.00094 0.00364 2.79420 D16 0.74330 0.00001 0.00403 -0.00053 0.00350 0.74680 D17 1.70045 0.00006 0.00412 0.00100 0.00511 1.70556 D18 -0.43859 0.00003 0.00448 0.00055 0.00503 -0.43356 D19 -2.48585 0.00003 0.00392 0.00096 0.00488 -2.48096 D20 -0.00317 0.00001 -0.00058 0.00105 0.00047 -0.00270 D21 3.13028 0.00000 0.00011 -0.00008 0.00004 3.13032 D22 -0.00170 -0.00001 0.00040 -0.00054 -0.00013 -0.00183 D23 -3.13500 0.00001 -0.00030 0.00061 0.00031 -3.13469 D24 0.00604 -0.00000 -0.00004 -0.00024 -0.00028 0.00576 D25 3.13616 -0.00004 0.00151 -0.00271 -0.00120 3.13496 D26 -0.00672 0.00000 0.00150 -0.00156 -0.00005 -0.00677 D27 -3.13675 -0.00003 -0.00098 -0.00106 -0.00203 -3.13878 D28 0.01111 0.00001 -0.00106 0.00103 -0.00003 0.01108 D29 -3.13971 0.00001 -0.00023 0.00081 0.00058 -3.13913 D30 1.25056 -0.00006 -0.00293 -0.00326 -0.00618 1.24437 D31 -2.92096 -0.00008 -0.00488 -0.00151 -0.00640 -2.92736 D32 -0.81019 -0.00005 -0.00354 -0.00240 -0.00594 -0.81613 D33 -2.92502 0.00002 -0.00350 -0.00205 -0.00555 -2.93057 D34 -0.81335 -0.00000 -0.00546 -0.00031 -0.00576 -0.81912 D35 1.29742 0.00003 -0.00411 -0.00119 -0.00531 1.29211 D36 -0.84052 -0.00001 -0.00331 -0.00273 -0.00604 -0.84656 D37 1.27115 -0.00004 -0.00527 -0.00099 -0.00626 1.26489 D38 -2.90126 -0.00000 -0.00392 -0.00188 -0.00580 -2.90706 D39 -0.98315 -0.00003 0.00405 -0.00270 0.00135 -0.98181 D40 1.14127 0.00004 0.00149 -0.00015 0.00135 1.14262 D41 -3.07850 0.00001 0.00186 -0.00034 0.00152 -3.07698 D42 -3.08498 -0.00003 0.00533 -0.00412 0.00120 -3.08378 D43 -0.96056 0.00004 0.00277 -0.00157 0.00120 -0.95936 D44 1.10285 0.00001 0.00313 -0.00176 0.00137 1.10423 D45 1.07138 -0.00004 0.00324 -0.00187 0.00137 1.07275 D46 -3.08738 0.00003 0.00068 0.00068 0.00137 -3.08601 D47 -1.02397 0.00001 0.00105 0.00049 0.00154 -1.02243 D48 0.08780 -0.00002 -0.00448 0.00493 0.00045 0.08825 D49 -3.06069 -0.00004 -0.00320 0.00395 0.00075 -3.05994 D50 2.17579 -0.00002 -0.00397 0.00438 0.00040 2.17619 D51 -0.97270 -0.00003 -0.00269 0.00339 0.00070 -0.97200 D52 -2.00466 -0.00000 -0.00293 0.00356 0.00063 -2.00402 D53 1.13005 -0.00002 -0.00165 0.00258 0.00093 1.13097 D54 1.01759 -0.00001 -0.00403 0.00420 0.00017 1.01776 D55 3.11157 -0.00002 -0.00377 0.00388 0.00010 3.11167 D56 -1.07619 -0.00002 -0.00288 0.00315 0.00027 -1.07592 D57 -1.10814 0.00002 -0.00079 0.00131 0.00052 -1.10762 D58 0.98583 0.00002 -0.00053 0.00099 0.00045 0.98628 D59 3.08126 0.00001 0.00036 0.00026 0.00062 3.08188 D60 3.09309 0.00001 -0.00258 0.00308 0.00051 3.09359 D61 -1.09613 0.00001 -0.00232 0.00276 0.00044 -1.09569 D62 0.99930 0.00000 -0.00143 0.00204 0.00061 0.99991 D63 2.30462 0.00001 -0.00199 -0.00308 -0.00508 2.29954 D64 -0.84963 0.00004 0.00071 -0.00362 -0.00291 -0.85254 D65 -1.83764 -0.00006 -0.00365 -0.00207 -0.00572 -1.84335 D66 1.29130 -0.00003 -0.00095 -0.00260 -0.00355 1.28775 D67 0.25306 -0.00004 -0.00169 -0.00405 -0.00575 0.24731 D68 -2.90119 -0.00001 0.00101 -0.00459 -0.00358 -2.90477 D69 -0.01034 -0.00001 0.00013 -0.00003 0.00010 -0.01025 D70 3.14125 -0.00001 -0.00076 0.00020 -0.00056 3.14069 D71 3.11249 0.00000 0.00094 -0.00024 0.00070 3.11319 D72 -0.01910 0.00000 0.00005 -0.00001 0.00004 -0.01906 D73 2.92147 0.00007 0.00310 0.00668 0.00978 2.93126 D74 -0.21922 0.00007 0.00345 0.00656 0.01001 -0.20921 D75 -0.23062 0.00007 0.00403 0.00645 0.01047 -0.22014 D76 2.91187 0.00008 0.00438 0.00633 0.01070 2.92257 D77 3.13600 0.00001 0.00057 0.00026 0.00083 3.13683 D78 -0.02104 0.00002 0.00007 0.00143 0.00150 -0.01954 D79 -0.00648 0.00001 0.00022 0.00038 0.00060 -0.00588 D80 3.11966 0.00002 -0.00027 0.00155 0.00127 3.12094 D81 -3.13902 -0.00001 -0.00038 -0.00044 -0.00082 -3.13984 D82 -0.00451 -0.00001 -0.00013 -0.00044 -0.00057 -0.00508 D83 0.00345 -0.00001 -0.00004 -0.00056 -0.00060 0.00285 D84 3.13796 -0.00001 0.00021 -0.00056 -0.00034 3.13762 D85 0.00521 -0.00000 -0.00026 0.00011 -0.00015 0.00507 D86 3.13860 0.00000 -0.00044 0.00051 0.00008 3.13868 D87 -3.12111 -0.00001 0.00024 -0.00105 -0.00082 -3.12192 D88 0.01228 -0.00001 0.00006 -0.00065 -0.00059 0.01169 D89 3.13781 -0.00000 -0.00011 -0.00005 -0.00016 3.13765 D90 -0.00088 -0.00001 0.00012 -0.00044 -0.00033 -0.00121 D91 0.00439 -0.00001 0.00006 -0.00044 -0.00038 0.00400 D92 -3.13430 -0.00001 0.00028 -0.00083 -0.00055 -3.13485 D93 -3.14078 0.00000 0.00029 -0.00013 0.00017 -3.14062 D94 0.00364 -0.00000 -0.00013 0.00010 -0.00003 0.00361 D95 -0.00210 0.00000 0.00006 0.00027 0.00033 -0.00177 D96 -3.14086 0.00000 -0.00036 0.00049 0.00014 -3.14072 D97 0.00078 0.00000 -0.00010 0.00024 0.00014 0.00092 D98 -3.13368 -0.00000 -0.00035 0.00023 -0.00012 -3.13380 D99 3.13952 0.00000 0.00032 0.00002 0.00033 3.13986 D100 0.00507 0.00000 0.00007 0.00001 0.00007 0.00514 D101 3.13340 -0.00000 0.00073 -0.00059 0.00013 3.13353 D102 -0.00967 -0.00000 -0.00080 0.00094 0.00013 -0.00954 D103 -0.00164 0.00001 -0.00049 0.00034 -0.00015 -0.00179 D104 3.13847 0.00002 -0.00202 0.00187 -0.00015 3.13832 D105 0.02843 0.00001 -0.00211 0.00276 0.00065 0.02908 D106 -3.13327 -0.00000 -0.00013 -0.00044 -0.00057 -3.13384 D107 -3.11983 -0.00001 -0.00088 0.00182 0.00093 -3.11890 D108 0.00165 -0.00002 0.00110 -0.00138 -0.00029 0.00137 D109 3.14136 -0.00000 0.00033 -0.00017 0.00016 3.14152 D110 -0.00154 0.00001 -0.00040 0.00092 0.00052 -0.00103 D111 0.00126 -0.00001 0.00187 -0.00171 0.00016 0.00142 D112 3.14154 0.00000 0.00114 -0.00062 0.00052 -3.14112 D113 -3.13820 -0.00001 -0.00001 -0.00006 -0.00007 -3.13827 D114 -0.00118 0.00001 -0.00083 0.00084 0.00001 -0.00116 D115 0.00471 -0.00001 0.00072 -0.00116 -0.00044 0.00427 D116 -3.14145 -0.00000 -0.00009 -0.00026 -0.00035 3.14138 D117 -0.00459 0.00001 -0.00014 0.00013 -0.00000 -0.00459 D118 3.13410 0.00001 -0.00042 0.00038 -0.00005 3.13405 D119 -3.14156 -0.00001 0.00069 -0.00078 -0.00009 3.14154 D120 -0.00287 -0.00000 0.00040 -0.00053 -0.00013 -0.00300 D121 3.12318 -0.00000 0.00118 -0.00202 -0.00084 3.12234 D122 0.00152 0.00001 -0.00079 0.00115 0.00037 0.00189 D123 -0.01557 -0.00001 0.00146 -0.00226 -0.00080 -0.01637 D124 -3.13723 0.00001 -0.00051 0.00092 0.00041 -3.13682 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.031224 0.000006 NO RMS Displacement 0.006565 0.000004 NO Predicted change in Energy=-5.723589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903845 8.098115 6.705335 2 9 0 -1.699697 11.031704 3.029601 3 9 0 2.323087 9.168192 -0.071924 4 8 0 1.177832 8.322150 4.495653 5 7 0 1.074984 11.289404 4.985022 6 7 0 2.358284 11.074141 5.339790 7 7 0 2.159690 13.025679 4.219538 8 7 0 -0.480146 7.326722 6.510574 9 7 0 3.573710 4.012250 12.029217 10 6 0 2.964848 12.142570 4.859919 11 6 0 0.977530 12.449388 4.316132 12 6 0 0.040162 10.317428 5.239776 13 6 0 0.061684 9.136394 4.239715 14 6 0 -1.257870 8.318727 4.394936 15 6 0 -1.258159 7.088417 3.486909 16 6 0 -1.428522 7.894288 5.823132 17 6 0 -2.170598 7.370748 8.070764 18 6 0 -0.876468 7.026991 7.793925 19 6 0 2.823407 4.523542 11.308295 20 6 0 0.070699 6.385075 8.710319 21 6 0 -0.197570 6.289299 10.079748 22 6 0 0.698431 5.677702 10.934524 23 6 0 1.891876 5.152239 10.428707 24 6 0 2.173397 5.245802 9.063045 25 6 0 1.267488 5.856987 8.216556 26 6 0 0.191908 9.630803 2.811605 27 6 0 1.221576 9.172363 1.996429 28 6 0 1.318739 9.626926 0.694460 29 6 0 0.425154 10.531066 0.152136 30 6 0 -0.604234 10.998595 0.957410 31 6 0 -0.698848 10.542383 2.256746 32 1 0 4.024651 12.292303 4.983646 33 1 0 0.040607 12.824089 3.939014 34 1 0 0.991067 7.858773 5.330254 35 1 0 -2.086101 8.972502 4.123003 36 1 0 -2.727116 7.225080 8.980253 37 1 0 -1.107422 6.707407 10.486150 38 1 0 0.484920 5.610269 11.991228 39 1 0 3.095215 4.838774 8.673689 40 1 0 1.478470 5.924614 7.159796 41 1 0 1.938118 8.466749 2.384988 42 1 0 0.536469 10.861251 -0.869694 43 1 0 -1.328762 11.711043 0.591983 44 1 0 -0.913884 10.835684 5.202877 45 1 0 0.187036 9.924843 6.243102 46 1 0 -0.404655 6.454989 3.721211 47 1 0 -2.170975 6.512948 3.628829 48 1 0 -1.195525 7.385606 2.441633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854578 0.000000 3 F 8.625376 5.410631 0.000000 4 O 4.646824 4.215586 4.784366 0.000000 5 N 5.382832 3.404253 5.624056 3.009096 0.000000 6 N 6.197696 4.669687 5.737641 3.111187 1.348724 7 N 7.489957 4.504082 5.772655 4.812844 2.185681 8 N 2.550940 5.227942 7.387720 2.792790 4.522012 9 N 9.327205 12.572774 13.213078 9.003892 10.431745 10 C 7.362386 5.132452 5.794985 4.233406 2.077288 11 C 6.301344 3.291281 5.641969 4.135994 1.342563 12 C 3.967416 2.902098 5.894629 2.414363 1.442392 13 C 3.993953 2.856403 4.868798 1.405092 2.493534 14 C 2.845319 3.069136 5.787719 2.437786 3.823001 15 C 3.753137 3.994196 5.460410 2.910965 5.033507 16 C 1.731013 4.209600 7.102752 2.956069 4.300789 17 C 1.712049 6.248013 9.472454 4.989847 5.950755 18 C 2.538226 6.278074 8.757481 4.095874 5.465004 19 C 8.171060 11.460864 12.301726 7.971789 9.424312 20 C 3.975220 7.549571 9.484028 4.768796 6.240102 21 C 4.688540 8.628520 10.848879 6.099699 7.250978 22 C 6.059772 9.843991 11.660400 6.977249 8.187159 23 C 6.748380 10.110107 11.250647 6.764564 8.244138 24 C 6.282744 9.213032 9.942596 5.596082 7.373053 25 C 4.970560 7.904833 8.987617 4.464324 6.323846 26 C 5.205185 2.363941 3.615339 2.349604 2.873069 27 C 6.351921 3.613645 2.343379 2.640246 3.665385 28 C 7.503206 4.066602 1.344059 4.021364 4.607839 29 C 7.742474 3.611847 2.347292 4.930718 4.934992 30 C 6.836639 2.344166 3.602654 4.781034 4.373328 31 C 5.534112 1.355890 4.055022 3.669342 3.338864 32 H 8.280065 6.178637 6.181761 4.909646 3.115500 33 H 6.217489 2.658634 5.887523 4.676600 2.125871 34 H 4.137447 4.754020 5.715976 0.972706 3.448980 35 H 2.846347 2.363292 6.089060 3.348894 4.012926 36 H 2.443088 7.138364 10.546192 6.046803 6.851027 37 H 4.410870 8.640050 11.370875 6.611796 7.484652 38 H 6.753796 10.699311 12.710519 8.001129 9.038123 39 H 7.105382 9.653978 9.789065 5.767690 7.700534 40 H 4.912772 7.296686 7.970693 3.596695 5.802880 41 H 6.499683 4.497579 2.583920 2.248076 3.933517 42 H 8.766512 4.498222 2.587448 5.970371 5.894999 43 H 7.273734 2.557553 4.499208 5.745107 5.025392 44 H 3.702919 2.319279 6.409527 3.345638 2.051565 45 H 3.619964 3.887350 6.709306 2.569802 2.057485 46 H 4.225022 4.806431 5.402770 2.567161 5.211346 47 H 3.537617 4.582612 6.398632 3.903730 5.932120 48 H 4.648137 3.727456 4.677201 3.275506 5.183019 6 7 8 9 10 6 N 0.000000 7 N 2.258961 0.000000 8 N 4.844643 6.685484 0.000000 9 N 9.802857 12.009682 7.607555 0.000000 10 C 1.318991 1.355820 6.146954 10.856872 0.000000 11 C 2.201287 1.318690 5.760392 11.722506 2.083093 12 C 2.440554 3.587187 3.290892 9.916539 3.468317 13 C 3.199906 4.419115 2.953861 9.963309 4.224939 14 C 4.643449 5.819440 2.462692 10.008605 5.715709 15 C 5.691908 6.889813 3.131237 10.284980 6.727808 16 C 4.968398 6.463587 1.301586 8.866118 6.186871 17 C 6.456323 8.097011 2.300817 7.742477 7.710553 18 C 5.732872 7.614378 1.376189 6.843278 7.037986 19 C 8.874105 11.089515 6.464472 1.159355 9.982542 20 C 6.211348 8.284240 2.455403 5.377405 7.506692 21 C 7.203770 9.234585 3.727613 4.817462 8.456257 22 C 7.948441 10.060770 4.866173 3.498474 9.155982 23 C 7.821990 10.030781 5.070170 2.586460 9.001522 24 C 6.918551 9.164401 4.229258 3.504384 8.115299 25 C 6.056757 8.256048 2.850389 4.822666 7.325066 26 C 3.628792 4.168888 4.409402 11.312343 4.265414 27 C 4.010851 4.546462 5.165246 11.524589 4.478918 28 C 4.975357 4.968390 6.508004 12.848588 5.137041 29 C 5.562704 5.076955 7.177544 13.909473 5.586610 30 C 5.290318 4.731788 6.658505 13.742240 5.410785 31 C 4.374241 4.265038 5.336981 12.505943 4.770720 32 H 2.094645 2.144710 6.876169 10.881301 1.077456 33 H 3.224301 2.147055 6.091401 12.473281 3.140656 34 H 3.493990 5.412605 1.959771 8.145054 4.740037 35 H 5.064584 5.870631 3.314843 10.915392 6.008699 36 H 7.343673 8.955012 3.340437 7.701875 8.576556 37 H 7.587128 9.479716 4.072129 5.617644 8.819233 38 H 8.809370 10.871629 5.823669 3.477893 9.983815 39 H 7.108991 9.366968 4.863348 3.488792 8.240587 40 H 5.532099 7.715848 2.494708 5.635462 6.794242 41 H 3.963065 4.919198 4.916108 10.748436 4.548749 42 H 6.474721 5.763668 8.245894 14.916955 6.353523 43 H 6.044967 5.201607 7.414320 14.632703 6.069314 44 H 3.283700 3.899986 3.769751 10.644092 4.107326 45 H 2.617475 4.195397 2.695720 8.939097 3.814151 46 H 5.620515 7.070938 2.923383 9.529813 6.708113 47 H 6.651771 7.843422 3.438835 10.479572 7.719126 48 H 5.885080 6.799179 4.131770 11.227062 6.766500 11 12 13 14 15 11 C 0.000000 12 C 2.505401 0.000000 13 C 3.438102 1.547716 0.000000 14 C 4.697402 2.528527 1.560095 0.000000 15 C 5.867361 3.896754 2.550081 1.529110 0.000000 16 C 5.367408 2.892913 2.504146 1.499671 2.477173 17 C 7.056951 4.645953 4.772581 3.904286 4.682306 18 C 6.703338 4.265075 4.238173 3.656114 4.324332 19 C 10.729243 8.839824 8.880897 8.880021 9.187592 20 C 7.543681 5.244902 5.249394 4.911887 5.435491 21 C 8.517443 6.301402 6.502241 6.128613 6.725249 22 C 9.472949 7.374994 7.562306 7.319039 7.828495 23 C 9.562844 7.552021 7.584636 7.506926 7.865117 24 C 8.709474 6.699960 6.546797 6.558026 6.801773 25 C 7.665321 5.501189 5.293745 5.200228 5.501353 26 C 3.290171 2.527943 1.516871 2.516016 3.003740 27 C 4.022372 3.636786 2.525664 3.553757 3.565592 28 C 4.604262 4.771945 3.793369 4.695086 4.569705 29 C 4.617786 5.106657 4.334228 5.072314 5.079969 30 C 3.985949 4.383822 3.832071 4.407439 4.702709 31 C 3.269248 3.081430 2.547034 3.135125 3.708910 32 H 3.123331 4.454423 5.120381 6.636332 7.564967 33 H 1.077238 2.824064 3.699995 4.710860 5.898231 34 H 4.701317 2.637687 1.919725 2.478728 3.008386 35 H 4.638089 2.752636 2.157189 1.089649 2.154038 36 H 7.922867 5.586736 5.822648 4.937599 5.688000 37 H 8.682540 6.470985 6.803289 6.302529 7.011225 38 H 10.291905 8.242405 8.526349 8.250861 8.806060 39 H 9.021882 7.151276 6.879824 7.026176 7.135507 40 H 7.135128 5.005199 4.566145 4.567689 4.725852 41 H 4.529179 3.895775 2.722029 3.778378 3.651056 42 H 5.441461 6.153672 5.413558 6.115588 6.036137 43 H 4.442231 5.041636 4.676335 5.096596 5.454746 44 H 2.639659 1.086349 2.183346 2.665739 4.135829 45 H 3.272831 1.087363 2.156600 2.843075 4.210760 46 H 6.180388 4.174007 2.770605 2.157638 1.088392 47 H 6.754761 4.685973 3.498631 2.163682 1.088366 48 H 5.820465 4.236993 2.806944 2.165640 1.088506 16 17 18 19 20 16 C 0.000000 17 C 2.424175 0.000000 18 C 2.222834 1.367327 0.000000 19 C 7.715428 6.597596 5.683936 0.000000 20 C 3.586256 2.530611 1.465933 4.218078 0.000000 21 C 4.712750 3.016353 2.496013 3.708575 1.398742 22 C 5.963515 4.393046 3.763543 2.446899 2.416923 23 C 6.305172 5.194745 4.256818 1.427124 2.790955 24 C 5.521353 4.936630 3.752996 2.446491 2.417374 25 C 4.140959 3.759411 2.478724 3.709152 1.398207 26 C 3.835436 6.192580 5.722305 10.256834 6.733815 27 C 4.827023 7.186809 6.528045 10.530349 7.360015 28 C 6.070647 8.466150 7.872801 11.872744 8.736201 29 C 6.522952 8.912363 8.507038 12.895807 9.516164 30 C 5.830216 8.137234 7.911111 12.681319 9.046972 31 C 4.501548 6.784403 6.561241 11.426428 7.715181 32 H 7.055803 8.493121 7.722832 10.089491 8.026031 33 H 5.478246 7.190252 7.021945 11.443311 8.014185 34 H 2.469534 4.212445 3.201441 7.086481 3.800487 35 H 2.117875 4.261170 4.327111 9.773685 5.691224 36 H 3.478736 1.076151 2.207151 6.597453 2.933640 37 H 4.822400 2.721113 2.720947 4.571280 2.155329 38 H 6.850066 5.051841 4.634418 2.667564 3.396508 39 H 6.158412 5.873943 4.619150 2.667283 3.397071 40 H 3.757244 4.029500 2.676394 4.580600 2.144287 41 H 4.845905 7.100057 6.265093 9.795816 6.915954 42 H 7.580104 9.972142 9.578947 13.917616 10.584410 43 H 6.476302 8.687866 8.603074 13.555073 9.809781 44 H 3.049817 4.670106 4.606634 9.543930 5.751476 45 H 2.628603 3.927110 3.454510 7.860069 4.316324 46 H 2.745533 4.782864 4.139661 8.468454 5.012190 47 H 2.697091 4.524004 4.391811 9.374208 5.555447 48 H 3.427474 5.712978 5.373772 10.146966 6.473083 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404259 1.398669 0.000000 24 C 2.782814 2.421672 1.397512 0.000000 25 C 2.409310 2.782682 2.404192 1.382303 0.000000 26 C 8.008948 9.047950 8.998204 7.888919 6.679226 27 C 8.698626 9.611238 9.365576 8.140081 7.048674 28 C 10.075842 10.992729 10.728787 9.484615 8.414095 29 C 10.813781 11.827499 11.691491 10.506887 9.359029 30 C 10.274234 11.382076 11.406836 10.320426 9.090362 31 C 8.918485 10.045962 10.126522 9.090065 7.831906 32 H 8.934957 9.498929 9.229189 8.349959 7.711481 33 H 8.970442 10.022014 10.217662 9.393345 8.266990 34 H 5.141382 6.020844 5.842175 4.707362 3.523393 35 H 6.800657 8.062639 8.377387 7.512365 6.140861 36 H 2.912590 4.236499 5.265907 5.285776 4.290895 37 H 1.080651 2.126601 3.378999 3.863326 3.393298 38 H 2.140240 1.080165 2.151927 3.399712 3.862827 39 H 3.863090 3.399964 2.150900 1.080287 2.141568 40 H 3.386477 3.862383 3.384265 2.136836 1.079736 41 H 8.277184 9.078005 8.699972 7.417971 6.424000 42 H 11.888307 12.893214 12.731214 11.527016 10.398893 43 H 10.986018 12.144088 12.253634 11.217101 9.957138 44 H 6.705714 7.877571 8.214812 7.461835 6.215148 45 H 5.299524 6.348951 6.572938 5.813014 4.648586 46 H 6.364066 7.338451 7.208448 6.053403 4.833405 47 H 6.749718 7.893308 8.037203 7.071770 5.770663 48 H 7.780656 8.867537 8.849482 7.731203 6.461645 26 27 28 29 30 26 C 0.000000 27 C 1.391005 0.000000 28 C 2.398347 1.382459 0.000000 29 C 2.817384 2.425238 1.382057 0.000000 30 C 2.437772 2.783571 2.376646 1.388052 0.000000 31 C 1.390069 2.373342 2.710989 2.385978 1.380346 32 H 5.146966 5.149245 5.729163 6.277087 6.269834 33 H 3.389841 4.301561 4.731026 4.443678 3.555025 34 H 3.181562 3.590688 4.972356 5.854427 5.614733 35 H 2.709696 3.937384 4.876076 4.950082 4.040045 36 H 7.236051 8.255779 9.528494 9.939920 9.116582 37 H 8.314635 9.141970 10.501765 11.124793 10.462523 38 H 10.025768 10.636126 12.018559 12.821151 12.327426 39 H 8.109055 8.177795 9.473667 10.590009 10.543732 40 H 5.856436 6.105262 7.452060 8.451992 8.279645 41 H 2.141558 1.078101 2.141851 3.396483 3.861577 42 H 3.896753 3.396523 2.140579 1.079606 2.158327 43 H 3.400964 3.862847 3.370951 2.159174 1.079843 44 H 2.897015 4.196205 5.174121 5.234100 4.259860 45 H 3.444075 4.435170 5.670709 6.125690 5.451384 46 H 3.356943 3.606054 4.710891 5.480993 5.321915 47 H 3.996510 4.609406 5.521367 5.913760 5.450889 48 H 2.665100 3.038599 3.794424 4.214536 3.950473 31 32 33 34 35 31 C 0.000000 32 H 5.727970 0.000000 33 H 2.929676 4.152909 0.000000 34 H 4.416336 5.383211 5.243405 0.000000 35 H 2.805693 7.007358 4.403574 3.488095 0.000000 36 H 7.766848 9.340020 8.026412 5.248710 5.201660 37 H 9.088293 9.370528 9.033094 5.684415 6.824816 38 H 10.976665 10.309484 10.820109 7.048442 8.934411 39 H 9.386332 8.368713 9.773078 4.972564 8.040055 40 H 7.078446 7.194868 7.748784 2.706613 5.587298 41 H 3.358317 5.073609 5.000196 3.152955 4.412575 42 H 3.376731 6.962536 5.217497 6.903686 5.947459 43 H 2.129317 6.948640 3.783736 6.532442 4.532248 44 H 2.968493 5.153535 2.542078 3.536533 2.451870 45 H 4.130034 4.681707 3.706197 2.397583 3.250988 46 H 4.351781 7.435504 6.388360 2.551013 3.053943 47 H 4.504012 8.580341 6.694611 3.834658 2.510143 48 H 3.200955 7.601825 5.774710 3.653656 2.477574 36 37 38 39 40 36 H 0.000000 37 H 2.271370 0.000000 38 H 4.689430 2.450412 0.000000 39 H 6.299840 4.943578 4.291260 0.000000 40 H 4.763637 4.285351 4.942539 2.466736 0.000000 41 H 8.173351 8.831728 10.126751 7.351791 5.428859 42 H 10.995189 12.202950 13.891680 11.571239 9.472616 43 H 9.614694 11.089631 13.055713 11.494069 9.192360 44 H 5.531080 6.707690 8.680053 8.005145 5.802715 45 H 4.824210 5.480053 7.193416 6.342977 4.302320 46 H 5.800379 6.806027 8.360507 6.276009 3.956176 47 H 5.427169 6.942032 8.820335 7.482395 5.111977 48 H 6.717522 8.073536 9.857509 7.983441 5.616566 41 42 43 44 45 41 H 0.000000 42 H 4.276823 0.000000 43 H 4.940933 2.517486 0.000000 44 H 4.656851 6.243420 4.711552 0.000000 45 H 4.480777 7.182675 6.117458 1.767406 0.000000 46 H 3.364707 6.432516 6.186448 4.652434 4.330118 47 H 4.716898 6.817236 6.078812 4.769062 4.902618 48 H 3.315388 5.103410 4.706205 4.427960 4.776020 46 47 48 46 H 0.000000 47 H 1.769684 0.000000 48 H 1.768854 1.767052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386599 0.0704178 0.0657845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4816731575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4418299748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-34893.chk" B after Tr= -0.007343 -0.000505 0.001979 Rot= 1.000000 0.000050 -0.000106 0.000152 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3035 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2372 619. Error on total polarization charges = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55975189 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055298 0.000042012 0.000048404 2 9 0.000025259 -0.000081651 -0.000094686 3 9 0.000021139 -0.000009522 -0.000004721 4 8 -0.000091079 -0.000092321 0.000004865 5 7 0.000100863 0.000052644 -0.000085633 6 7 0.000027123 -0.000057714 0.000027172 7 7 -0.000056756 0.000122378 -0.000078757 8 7 0.000025309 -0.000011184 -0.000048946 9 7 0.000308363 -0.000029344 -0.000137289 10 6 -0.000125653 -0.000101337 0.000080180 11 6 0.000085096 -0.000015833 -0.000049189 12 6 -0.000035798 -0.000042189 0.000103759 13 6 0.000128163 0.000042210 0.000026190 14 6 -0.000171456 -0.000030839 -0.000016598 15 6 0.000050937 0.000016487 -0.000026166 16 6 0.000117632 -0.000017684 0.000000720 17 6 0.000019798 0.000045979 -0.000024601 18 6 -0.000023113 -0.000008048 0.000009350 19 6 -0.000614808 0.000027467 0.000341929 20 6 -0.000017821 0.000028136 -0.000044992 21 6 -0.000027796 -0.000030851 0.000024425 22 6 -0.000009574 0.000003974 0.000141587 23 6 0.000300685 -0.000024467 -0.000270819 24 6 0.000009952 0.000005013 -0.000024446 25 6 0.000054423 0.000014424 -0.000030714 26 6 -0.000040915 0.000089925 0.000079079 27 6 -0.000008445 0.000017619 -0.000058040 28 6 0.000045288 -0.000042718 0.000013646 29 6 -0.000073943 0.000042697 0.000033942 30 6 0.000011677 0.000028122 -0.000056623 31 6 -0.000009612 0.000001491 0.000082813 32 1 -0.000008568 -0.000013615 -0.000008761 33 1 -0.000006856 0.000007020 0.000020720 34 1 0.000033895 0.000035901 0.000000521 35 1 -0.000009581 0.000012793 -0.000004721 36 1 -0.000017939 0.000015277 -0.000015417 37 1 0.000019735 -0.000041290 0.000020266 38 1 -0.000014067 0.000006568 -0.000010680 39 1 -0.000013752 0.000003815 -0.000022273 40 1 -0.000005299 -0.000015452 0.000020450 41 1 0.000003505 -0.000025053 -0.000015223 42 1 -0.000003928 0.000001519 -0.000012625 43 1 0.000009705 -0.000003611 0.000000297 44 1 0.000083359 -0.000046373 0.000055884 45 1 -0.000010656 0.000046936 0.000014059 46 1 -0.000019552 -0.000012100 -0.000002670 47 1 0.000000139 0.000031590 -0.000004385 48 1 -0.000009783 0.000011196 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614808 RMS 0.000087226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652794 RMS 0.000054799 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= -1.75D-06 DEPred=-5.72D-06 R= 3.06D-01 Trust test= 3.06D-01 RLast= 3.37D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00341 0.00382 0.00747 0.00912 Eigenvalues --- 0.01075 0.01224 0.01352 0.01658 0.01732 Eigenvalues --- 0.01737 0.01844 0.01897 0.01915 0.02113 Eigenvalues --- 0.02123 0.02176 0.02184 0.02193 0.02225 Eigenvalues --- 0.02227 0.02231 0.02255 0.02256 0.02262 Eigenvalues --- 0.02268 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02318 0.02332 0.02402 0.02498 0.02547 Eigenvalues --- 0.02595 0.03364 0.04511 0.04715 0.04972 Eigenvalues --- 0.05363 0.05462 0.05641 0.05697 0.05920 Eigenvalues --- 0.06493 0.07078 0.08067 0.09677 0.12785 Eigenvalues --- 0.15800 0.15839 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16034 0.16082 0.16159 0.17153 Eigenvalues --- 0.18775 0.19162 0.21094 0.22010 0.22398 Eigenvalues --- 0.22535 0.22985 0.23285 0.23536 0.23776 Eigenvalues --- 0.24081 0.24383 0.24615 0.24802 0.24998 Eigenvalues --- 0.25000 0.25012 0.25172 0.25769 0.26213 Eigenvalues --- 0.26612 0.28913 0.29511 0.30155 0.30910 Eigenvalues --- 0.31138 0.33590 0.34893 0.34935 0.34976 Eigenvalues --- 0.35047 0.35081 0.35136 0.35555 0.35845 Eigenvalues --- 0.35949 0.35956 0.35996 0.36016 0.36038 Eigenvalues --- 0.36220 0.36297 0.36364 0.36478 0.38142 Eigenvalues --- 0.38906 0.39626 0.41343 0.42187 0.42922 Eigenvalues --- 0.43485 0.44098 0.44562 0.46102 0.46825 Eigenvalues --- 0.47274 0.47364 0.47468 0.47823 0.47966 Eigenvalues --- 0.48463 0.48888 0.49092 0.50091 0.53060 Eigenvalues --- 0.53128 0.53748 0.54518 0.56587 0.60255 Eigenvalues --- 0.64336 0.67476 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.67081014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07390 1.37708 -0.68474 -0.24877 -0.55305 RFO-DIIS coefs: 0.00196 0.02865 0.07647 -0.07150 Iteration 1 RMS(Cart)= 0.00467686 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27114 0.00004 0.00015 -0.00010 0.00005 3.27119 R2 3.23530 -0.00005 -0.00021 0.00009 -0.00011 3.23519 R3 2.56226 -0.00010 0.00006 -0.00011 -0.00005 2.56221 R4 2.53990 0.00002 -0.00022 0.00004 -0.00018 2.53973 R5 2.65524 -0.00001 -0.00029 -0.00003 -0.00031 2.65493 R6 1.83815 -0.00002 -0.00013 0.00005 -0.00008 1.83807 R7 2.54872 -0.00008 0.00080 -0.00087 -0.00006 2.54866 R8 2.53708 0.00002 -0.00029 0.00046 0.00017 2.53724 R9 2.72573 0.00001 -0.00010 -0.00009 -0.00018 2.72554 R10 2.49253 -0.00005 0.00011 -0.00015 -0.00004 2.49249 R11 2.56213 0.00009 -0.00011 0.00017 0.00006 2.56219 R12 2.49196 -0.00008 0.00075 -0.00092 -0.00017 2.49180 R13 2.45964 0.00001 -0.00007 0.00011 0.00004 2.45968 R14 2.60062 0.00004 0.00005 0.00003 0.00007 2.60070 R15 2.19086 0.00013 0.00002 0.00004 0.00006 2.19093 R16 2.03610 -0.00002 0.00029 -0.00030 -0.00001 2.03609 R17 2.03569 0.00001 -0.00001 -0.00005 -0.00006 2.03563 R18 2.92476 0.00002 -0.00034 0.00045 0.00012 2.92488 R19 2.05290 -0.00009 -0.00008 -0.00005 -0.00013 2.05277 R20 2.05482 -0.00001 0.00006 -0.00004 0.00001 2.05483 R21 2.94815 0.00002 0.00024 0.00025 0.00049 2.94864 R22 2.86647 0.00004 0.00089 -0.00062 0.00027 2.86674 R23 2.88960 -0.00001 -0.00008 0.00003 -0.00005 2.88955 R24 2.83397 -0.00003 0.00016 -0.00007 0.00009 2.83405 R25 2.05914 0.00001 -0.00008 -0.00007 -0.00014 2.05899 R26 2.05676 -0.00000 0.00003 -0.00003 0.00000 2.05676 R27 2.05671 -0.00002 -0.00021 0.00009 -0.00012 2.05659 R28 2.05698 0.00000 0.00012 -0.00006 0.00007 2.05705 R29 2.58387 0.00002 0.00005 0.00000 0.00006 2.58393 R30 2.03363 -0.00001 0.00009 -0.00009 -0.00000 2.03363 R31 2.77021 0.00003 -0.00018 0.00026 0.00007 2.77028 R32 2.69687 -0.00007 -0.00023 0.00002 -0.00021 2.69667 R33 2.64324 0.00008 0.00027 -0.00005 0.00023 2.64347 R34 2.64223 0.00005 0.00041 -0.00014 0.00026 2.64249 R35 2.60995 -0.00001 -0.00035 0.00019 -0.00016 2.60979 R36 2.04213 -0.00003 -0.00004 -0.00004 -0.00008 2.04206 R37 2.64310 0.00003 0.00045 -0.00021 0.00024 2.64334 R38 2.04122 -0.00001 0.00008 -0.00006 0.00002 2.04124 R39 2.64091 0.00005 0.00020 -0.00011 0.00009 2.64100 R40 2.61217 0.00001 -0.00032 0.00021 -0.00011 2.61206 R41 2.04145 -0.00000 0.00014 -0.00009 0.00005 2.04150 R42 2.04040 -0.00002 -0.00002 -0.00005 -0.00007 2.04033 R43 2.62862 0.00007 0.00019 -0.00010 0.00010 2.62871 R44 2.62685 -0.00002 0.00005 0.00001 0.00007 2.62692 R45 2.61247 -0.00001 0.00030 -0.00019 0.00011 2.61258 R46 2.03732 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61171 0.00005 0.00006 0.00002 0.00009 2.61179 R48 2.62304 -0.00004 -0.00005 -0.00001 -0.00006 2.62298 R49 2.04016 0.00001 0.00005 -0.00001 0.00004 2.04020 R50 2.60848 0.00004 -0.00002 0.00004 0.00002 2.60850 R51 2.04061 -0.00001 0.00000 -0.00002 -0.00002 2.04059 A1 1.56221 -0.00002 0.00025 -0.00020 0.00005 1.56226 A2 1.85441 0.00003 -0.00055 0.00043 -0.00012 1.85429 A3 1.91561 0.00007 -0.00164 0.00159 -0.00006 1.91555 A4 2.12777 -0.00002 0.00149 -0.00145 0.00004 2.12781 A5 2.23717 -0.00005 0.00020 -0.00011 0.00009 2.23726 A6 1.78501 -0.00010 0.00308 -0.00302 0.00006 1.78507 A7 1.78556 -0.00010 0.00239 -0.00234 0.00005 1.78561 A8 1.95807 -0.00005 -0.00035 0.00028 -0.00007 1.95800 A9 2.01126 0.00011 -0.00342 0.00337 -0.00005 2.01121 A10 2.12131 -0.00006 0.00176 -0.00178 -0.00002 2.12129 A11 2.15058 -0.00005 0.00165 -0.00158 0.00007 2.15065 A12 1.92731 0.00002 -0.00040 0.00041 0.00000 1.92731 A13 2.13896 -0.00002 -0.00029 0.00049 0.00019 2.13915 A14 2.21685 -0.00000 0.00070 -0.00091 -0.00021 2.21665 A15 1.97155 -0.00010 -0.00060 0.00029 -0.00031 1.97124 A16 1.87820 0.00001 0.00068 -0.00060 0.00008 1.87828 A17 1.88531 0.00004 0.00070 -0.00036 0.00034 1.88566 A18 1.93296 0.00003 -0.00056 0.00042 -0.00015 1.93282 A19 1.89529 0.00007 0.00009 0.00020 0.00029 1.89558 A20 1.89885 -0.00004 -0.00027 0.00002 -0.00025 1.89861 A21 1.91299 -0.00000 -0.00029 0.00051 0.00022 1.91321 A22 1.92841 0.00001 -0.00038 0.00005 -0.00033 1.92808 A23 1.86730 0.00001 0.00147 -0.00167 -0.00020 1.86710 A24 1.90064 0.00002 -0.00075 0.00094 0.00019 1.90082 A25 1.93994 0.00002 -0.00063 0.00040 -0.00023 1.93971 A26 1.91465 -0.00005 0.00061 -0.00027 0.00034 1.91499 A27 1.94204 -0.00003 -0.00039 -0.00012 -0.00051 1.94153 A28 1.91701 -0.00004 -0.00075 0.00038 -0.00037 1.91664 A29 1.87927 0.00002 0.00059 -0.00004 0.00054 1.87981 A30 1.91536 0.00007 0.00032 0.00014 0.00045 1.91582 A31 1.91177 -0.00001 -0.00000 -0.00011 -0.00011 1.91166 A32 1.89756 -0.00000 0.00026 -0.00026 0.00000 1.89756 A33 1.91801 0.00003 -0.00026 0.00029 0.00003 1.91804 A34 1.92639 -0.00002 -0.00027 0.00011 -0.00016 1.92623 A35 1.92896 -0.00001 0.00040 -0.00034 0.00006 1.92902 A36 1.89854 -0.00000 0.00006 -0.00001 0.00005 1.89859 A37 1.89705 0.00000 -0.00001 0.00002 0.00001 1.89706 A38 1.89425 0.00000 0.00010 -0.00008 0.00002 1.89427 A39 1.98578 0.00004 0.00000 -0.00000 -0.00000 1.98578 A40 2.15198 -0.00009 0.00069 -0.00051 0.00017 2.15215 A41 2.14538 0.00005 -0.00067 0.00051 -0.00016 2.14522 A42 1.92911 0.00004 -0.00045 0.00042 -0.00003 1.92908 A43 2.10604 -0.00004 -0.00010 -0.00024 -0.00033 2.10571 A44 2.24790 0.00001 0.00055 -0.00018 0.00037 2.24827 A45 1.98955 -0.00000 0.00055 -0.00050 0.00006 1.98961 A46 2.08547 0.00002 -0.00053 0.00034 -0.00019 2.08528 A47 2.20813 -0.00002 -0.00002 0.00016 0.00014 2.20826 A48 2.11541 -0.00000 -0.00003 0.00012 0.00009 2.11550 A49 2.09171 0.00002 -0.00019 0.00017 -0.00002 2.09169 A50 2.07606 -0.00002 0.00023 -0.00030 -0.00007 2.07599 A51 2.10810 0.00003 -0.00016 0.00019 0.00003 2.10814 A52 2.09807 0.00002 0.00055 -0.00015 0.00041 2.09848 A53 2.07692 -0.00005 -0.00039 -0.00005 -0.00043 2.07649 A54 2.08990 -0.00003 -0.00010 0.00005 -0.00005 2.08985 A55 2.10002 -0.00000 -0.00024 0.00011 -0.00014 2.09989 A56 2.09324 0.00003 0.00035 -0.00016 0.00019 2.09343 A57 2.09390 -0.00016 -0.00021 -0.00000 -0.00021 2.09369 A58 2.09473 0.00013 -0.00007 0.00018 0.00010 2.09484 A59 2.09455 0.00003 0.00028 -0.00018 0.00011 2.09466 A60 2.08979 -0.00001 -0.00020 0.00011 -0.00010 2.08969 A61 2.09310 0.00003 0.00036 -0.00015 0.00021 2.09331 A62 2.10030 -0.00002 -0.00016 0.00004 -0.00012 2.10018 A63 2.10795 0.00000 -0.00004 0.00012 0.00008 2.10803 A64 2.08199 0.00001 0.00035 -0.00020 0.00015 2.08215 A65 2.09322 -0.00001 -0.00031 0.00008 -0.00023 2.09299 A66 2.10351 -0.00001 0.00054 -0.00079 -0.00025 2.10326 A67 2.13475 0.00006 -0.00025 0.00065 0.00040 2.13515 A68 2.04491 -0.00005 -0.00029 0.00014 -0.00015 2.04476 A69 2.08929 0.00003 0.00018 0.00001 0.00019 2.08948 A70 2.09033 -0.00000 -0.00026 0.00006 -0.00020 2.09013 A71 2.10356 -0.00003 0.00008 -0.00007 0.00001 2.10357 A72 2.06837 -0.00000 0.00018 -0.00006 0.00012 2.06849 A73 2.07450 0.00002 -0.00000 0.00010 0.00009 2.07459 A74 2.14031 -0.00002 -0.00018 -0.00004 -0.00021 2.14010 A75 2.06257 0.00001 0.00009 0.00003 0.00011 2.06269 A76 2.09997 -0.00000 -0.00011 -0.00001 -0.00012 2.09984 A77 2.12064 -0.00000 0.00003 -0.00002 0.00001 2.12065 A78 2.07786 0.00000 -0.00003 0.00004 0.00000 2.07786 A79 2.12173 -0.00001 -0.00003 0.00000 -0.00003 2.12171 A80 2.08359 0.00000 0.00007 -0.00004 0.00002 2.08361 A81 2.07390 0.00001 -0.00016 0.00032 0.00015 2.07405 A82 2.05767 -0.00004 -0.00007 -0.00014 -0.00021 2.05746 A83 2.15142 0.00002 0.00024 -0.00019 0.00005 2.15148 A84 3.13405 0.00065 0.00317 0.00407 0.00725 3.14130 A85 3.14421 -0.00018 -0.00209 0.00147 -0.00062 3.14359 D1 0.00086 -0.00002 0.00015 0.00002 0.00016 0.00102 D2 3.13282 -0.00001 0.00230 -0.00059 0.00171 3.13454 D3 0.00528 0.00001 -0.00023 -0.00003 -0.00026 0.00502 D4 -3.11986 0.00000 -0.00050 -0.00022 -0.00072 -3.12058 D5 1.24733 -0.00003 0.00047 -0.00047 0.00000 1.24734 D6 -0.84724 -0.00005 0.00183 -0.00199 -0.00016 -0.84739 D7 -2.93066 0.00000 0.00042 -0.00069 -0.00027 -2.93093 D8 0.00621 0.00001 -0.00039 0.00027 -0.00012 0.00609 D9 3.07585 0.00002 0.00026 0.00064 0.00090 3.07675 D10 -0.00794 -0.00001 0.00045 -0.00024 0.00021 -0.00773 D11 -3.13780 0.00001 0.00014 0.00130 0.00143 -3.13636 D12 -3.07183 -0.00002 -0.00032 -0.00058 -0.00089 -3.07272 D13 0.08150 0.00001 -0.00063 0.00096 0.00034 0.08184 D14 -1.34986 -0.00004 0.00258 -0.00008 0.00251 -1.34735 D15 2.79420 -0.00002 0.00321 -0.00037 0.00283 2.79704 D16 0.74680 0.00001 0.00279 0.00011 0.00290 0.74970 D17 1.70556 -0.00003 0.00330 0.00042 0.00372 1.70928 D18 -0.43356 -0.00001 0.00393 0.00012 0.00405 -0.42951 D19 -2.48096 0.00002 0.00351 0.00060 0.00412 -2.47685 D20 -0.00270 -0.00001 0.00024 -0.00024 -0.00000 -0.00270 D21 3.13032 0.00000 -0.00037 0.00048 0.00011 3.13043 D22 -0.00183 0.00001 0.00001 0.00011 0.00012 -0.00171 D23 -3.13469 -0.00001 0.00063 -0.00063 0.00001 -3.13469 D24 0.00576 0.00000 -0.00026 0.00007 -0.00019 0.00557 D25 3.13496 -0.00002 0.00006 -0.00154 -0.00148 3.13348 D26 -0.00677 0.00002 -0.00002 0.00000 -0.00002 -0.00679 D27 -3.13878 0.00001 -0.00217 0.00061 -0.00156 -3.14034 D28 0.01108 -0.00001 -0.00016 -0.00003 -0.00019 0.01089 D29 -3.13913 -0.00000 0.00010 0.00045 0.00055 -3.13858 D30 1.24437 0.00005 0.00246 -0.00064 0.00182 1.24620 D31 -2.92736 0.00007 0.00135 0.00032 0.00167 -2.92569 D32 -0.81613 0.00003 0.00121 0.00086 0.00207 -0.81406 D33 -2.93057 0.00001 0.00251 -0.00090 0.00161 -2.92896 D34 -0.81912 0.00003 0.00140 0.00005 0.00145 -0.81766 D35 1.29211 -0.00001 0.00127 0.00059 0.00185 1.29397 D36 -0.84656 0.00002 0.00190 -0.00051 0.00139 -0.84517 D37 1.26489 0.00004 0.00079 0.00045 0.00124 1.26613 D38 -2.90706 -0.00000 0.00066 0.00098 0.00164 -2.90542 D39 -0.98181 -0.00002 0.00072 0.00059 0.00131 -0.98050 D40 1.14262 0.00002 0.00035 0.00095 0.00129 1.14391 D41 -3.07698 0.00001 0.00058 0.00082 0.00141 -3.07558 D42 -3.08378 -0.00003 0.00178 -0.00066 0.00112 -3.08266 D43 -0.95936 0.00001 0.00142 -0.00031 0.00111 -0.95825 D44 1.10423 -0.00001 0.00165 -0.00043 0.00122 1.10545 D45 1.07275 -0.00003 0.00266 -0.00158 0.00108 1.07382 D46 -3.08601 0.00001 0.00229 -0.00123 0.00106 -3.08495 D47 -1.02243 -0.00001 0.00253 -0.00135 0.00118 -1.02125 D48 0.08825 -0.00004 -0.00143 -0.00022 -0.00165 0.08660 D49 -3.05994 -0.00006 -0.00182 -0.00002 -0.00184 -3.06178 D50 2.17619 -0.00002 -0.00123 -0.00041 -0.00164 2.17455 D51 -0.97200 -0.00005 -0.00163 -0.00020 -0.00183 -0.97383 D52 -2.00402 -0.00003 -0.00218 0.00085 -0.00133 -2.00535 D53 1.13097 -0.00005 -0.00258 0.00105 -0.00152 1.12945 D54 1.01776 0.00000 -0.00071 0.00130 0.00059 1.01835 D55 3.11167 0.00001 -0.00097 0.00154 0.00057 3.11224 D56 -1.07592 -0.00001 -0.00077 0.00130 0.00052 -1.07540 D57 -1.10762 0.00003 0.00028 0.00080 0.00108 -1.10654 D58 0.98628 0.00003 0.00002 0.00104 0.00106 0.98734 D59 3.08188 0.00001 0.00021 0.00080 0.00101 3.08289 D60 3.09359 -0.00000 -0.00023 0.00110 0.00087 3.09447 D61 -1.09569 -0.00000 -0.00049 0.00134 0.00085 -1.09484 D62 0.99991 -0.00002 -0.00030 0.00110 0.00081 1.00071 D63 2.29954 -0.00000 -0.00447 0.00108 -0.00339 2.29616 D64 -0.85254 0.00000 -0.00211 0.00042 -0.00170 -0.85424 D65 -1.84335 -0.00002 -0.00524 0.00128 -0.00396 -1.84732 D66 1.28775 -0.00001 -0.00289 0.00061 -0.00227 1.28547 D67 0.24731 0.00000 -0.00490 0.00107 -0.00383 0.24348 D68 -2.90477 0.00001 -0.00254 0.00040 -0.00214 -2.90691 D69 -0.01025 -0.00001 0.00027 0.00004 0.00031 -0.00994 D70 3.14069 -0.00001 -0.00002 -0.00048 -0.00049 3.14020 D71 3.11319 0.00000 0.00056 0.00025 0.00081 3.11400 D72 -0.01906 -0.00000 0.00027 -0.00027 0.00000 -0.01906 D73 2.93126 0.00005 0.00813 0.00108 0.00921 2.94046 D74 -0.20921 0.00005 0.00811 0.00136 0.00946 -0.19975 D75 -0.22014 0.00005 0.00844 0.00161 0.01005 -0.21009 D76 2.92257 0.00005 0.00841 0.00189 0.01031 2.93288 D77 3.13683 0.00000 0.00048 0.00038 0.00086 3.13769 D78 -0.01954 0.00001 0.00117 0.00032 0.00149 -0.01805 D79 -0.00588 0.00001 0.00050 0.00010 0.00060 -0.00527 D80 3.12094 0.00001 0.00119 0.00004 0.00124 3.12217 D81 -3.13984 -0.00000 -0.00053 -0.00028 -0.00081 -3.14065 D82 -0.00508 -0.00000 -0.00037 -0.00025 -0.00062 -0.00570 D83 0.00285 -0.00000 -0.00055 -0.00001 -0.00056 0.00230 D84 3.13762 -0.00001 -0.00039 0.00002 -0.00037 3.13724 D85 0.00507 -0.00001 -0.00014 -0.00008 -0.00022 0.00484 D86 3.13868 0.00000 0.00020 -0.00014 0.00006 3.13874 D87 -3.12192 -0.00001 -0.00084 -0.00002 -0.00085 -3.12278 D88 0.01169 -0.00001 -0.00049 -0.00008 -0.00057 0.01112 D89 3.13765 0.00001 0.00017 -0.00023 -0.00007 3.13758 D90 -0.00121 0.00001 -0.00018 -0.00003 -0.00021 -0.00142 D91 0.00400 0.00000 -0.00017 -0.00018 -0.00035 0.00366 D92 -3.13485 -0.00000 -0.00052 0.00002 -0.00049 -3.13534 D93 -3.14062 -0.00001 -0.00022 0.00033 0.00011 -3.14051 D94 0.00361 -0.00000 -0.00017 0.00016 -0.00001 0.00361 D95 -0.00177 -0.00000 0.00013 0.00013 0.00026 -0.00151 D96 -3.14072 0.00000 0.00018 -0.00004 0.00014 -3.14058 D97 0.00092 0.00000 0.00024 -0.00010 0.00013 0.00105 D98 -3.13380 0.00000 0.00008 -0.00013 -0.00006 -3.13386 D99 3.13986 -0.00000 0.00019 0.00006 0.00025 3.14011 D100 0.00514 0.00000 0.00003 0.00003 0.00006 0.00520 D101 3.13353 -0.00000 0.00002 0.00000 0.00003 3.13356 D102 -0.00954 -0.00000 -0.00010 0.00021 0.00011 -0.00943 D103 -0.00179 0.00002 0.00040 -0.00019 0.00021 -0.00158 D104 3.13832 0.00002 0.00028 0.00002 0.00030 3.13861 D105 0.02908 -0.00004 -0.00069 0.00061 -0.00008 0.02900 D106 -3.13384 0.00001 -0.00045 0.00025 -0.00021 -3.13405 D107 -3.11890 -0.00006 -0.00107 0.00080 -0.00027 -3.11917 D108 0.00137 -0.00002 -0.00084 0.00044 -0.00040 0.00097 D109 3.14152 -0.00001 -0.00020 0.00019 -0.00002 3.14150 D110 -0.00103 -0.00001 0.00045 -0.00033 0.00012 -0.00091 D111 0.00142 -0.00001 -0.00008 -0.00002 -0.00010 0.00132 D112 -3.14112 -0.00001 0.00057 -0.00054 0.00003 -3.14109 D113 -3.13827 -0.00001 -0.00023 0.00009 -0.00014 -3.13841 D114 -0.00116 0.00001 0.00036 -0.00027 0.00009 -0.00108 D115 0.00427 -0.00000 -0.00088 0.00060 -0.00028 0.00400 D116 3.14138 0.00001 -0.00029 0.00024 -0.00005 3.14133 D117 -0.00459 0.00001 0.00045 -0.00035 0.00010 -0.00449 D118 3.13405 0.00002 0.00072 -0.00046 0.00026 3.13430 D119 3.14154 -0.00000 -0.00015 0.00001 -0.00013 3.14141 D120 -0.00300 0.00001 0.00013 -0.00010 0.00002 -0.00298 D121 3.12234 0.00005 0.00064 -0.00052 0.00012 3.12246 D122 0.00189 0.00000 0.00041 -0.00017 0.00024 0.00213 D123 -0.01637 0.00003 0.00038 -0.00041 -0.00003 -0.01640 D124 -3.13682 -0.00001 0.00014 -0.00006 0.00009 -3.13673 Item Value Threshold Converged? Maximum Force 0.000653 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.023600 0.000006 NO RMS Displacement 0.004677 0.000004 NO Predicted change in Energy=-5.674750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903051 8.103971 6.707500 2 9 0 -1.700498 11.030178 3.028589 3 9 0 2.325154 9.169283 -0.070822 4 8 0 1.176714 8.319295 4.494526 5 7 0 1.075799 11.287468 4.983804 6 7 0 2.360258 11.070962 5.333458 7 7 0 2.158167 13.025749 4.219563 8 7 0 -0.481896 7.325084 6.510429 9 7 0 3.578843 4.012533 12.022874 10 6 0 2.965399 12.140625 4.854593 11 6 0 0.976268 12.449556 4.318706 12 6 0 0.041534 10.315501 5.240303 13 6 0 0.061495 9.134858 4.239653 14 6 0 -1.258844 8.317986 4.394983 15 6 0 -1.259059 7.087519 3.487216 16 6 0 -1.429575 7.894468 5.823490 17 6 0 -2.170037 7.376713 8.073037 18 6 0 -0.877376 7.028461 7.794803 19 6 0 2.822946 4.524620 11.308330 20 6 0 0.069549 6.385694 8.710912 21 6 0 -0.201891 6.282999 10.079338 22 6 0 0.694360 5.671583 10.933845 23 6 0 1.891280 5.152972 10.428819 24 6 0 2.175830 5.252966 9.064192 25 6 0 1.269628 5.863967 8.217980 26 6 0 0.192031 9.630158 2.811730 27 6 0 1.222322 9.172365 1.996890 28 6 0 1.320275 9.627386 0.695079 29 6 0 0.426745 10.531621 0.152705 30 6 0 -0.603358 10.998404 0.957445 31 6 0 -0.698768 10.541522 2.256501 32 1 0 4.025671 12.289692 4.975006 33 1 0 0.038056 12.826353 3.947006 34 1 0 0.989746 7.855719 5.328924 35 1 0 -2.086910 8.971677 4.122651 36 1 0 -2.725795 7.234882 8.983595 37 1 0 -1.114655 6.694918 10.485418 38 1 0 0.478208 5.598827 11.989670 39 1 0 3.100187 4.851169 8.675343 40 1 0 1.483106 5.936516 7.162085 41 1 0 1.938726 8.466740 2.385702 42 1 0 0.538633 10.862251 -0.868942 43 1 0 -1.327922 11.710677 0.591775 44 1 0 -0.912581 10.833599 5.205057 45 1 0 0.189804 9.922746 6.243364 46 1 0 -0.406188 6.453572 3.722423 47 1 0 -2.172366 6.512796 3.628519 48 1 0 -1.195319 7.384412 2.441886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852135 0.000000 3 F 8.626394 5.410652 0.000000 4 O 4.646300 4.216184 4.783701 0.000000 5 N 5.379315 3.405421 5.621107 3.009921 0.000000 6 N 6.196245 4.669456 5.729211 3.110667 1.348690 7 N 7.485296 4.504444 5.771275 4.815554 2.185682 8 N 2.550979 5.228377 7.388739 2.793440 4.522995 9 N 9.327808 12.570439 13.206865 8.999691 10.427770 10 C 7.359792 5.132053 5.787789 4.234572 2.077296 11 C 6.295996 3.293040 5.643371 4.138858 1.342651 12 C 3.964103 2.904672 5.893792 2.414468 1.442295 13 C 3.992684 2.857190 4.868833 1.404926 2.493251 14 C 2.845515 3.068888 5.789055 2.437593 3.822969 15 C 3.755811 3.993717 5.462596 2.909457 5.032982 16 C 1.731039 4.209222 7.103947 2.956242 4.300514 17 C 1.711988 6.246177 9.473251 4.989484 5.947505 18 C 2.538170 6.277584 8.758275 4.096018 5.464041 19 C 8.171073 11.460277 12.300642 7.971046 9.422753 20 C 3.975234 7.549377 9.484460 4.768914 6.239492 21 C 4.688443 8.631025 10.850914 6.102227 7.255457 22 C 6.059691 9.845961 11.661736 6.979102 8.190644 23 C 6.748497 10.109690 11.249954 6.764025 8.242890 24 C 6.283093 9.210353 9.940237 5.593072 7.367146 25 C 4.970957 7.901972 8.985738 4.461096 6.317580 26 C 5.204403 2.364054 3.615484 2.349418 2.871520 27 C 6.352166 3.613689 2.343433 2.639697 3.662893 28 C 7.503765 4.066714 1.343966 4.020885 4.605302 29 C 7.742504 3.611708 2.347314 4.930340 4.932757 30 C 6.835895 2.344006 3.602665 4.780923 4.372036 31 C 5.532803 1.355864 4.055068 3.669399 3.338219 32 H 8.278224 6.177696 6.171636 4.910343 3.115490 33 H 6.210582 2.663138 5.894737 4.680800 2.126036 34 H 4.137145 4.754592 5.715420 0.972667 3.450133 35 H 2.846128 2.362988 6.090203 3.348901 4.013378 36 H 2.442814 7.135657 10.546869 6.046261 6.846451 37 H 4.410947 8.645345 11.374927 6.616628 7.493821 38 H 6.753516 10.702678 12.712783 8.004127 9.044330 39 H 7.105771 9.649485 9.784794 5.762541 7.691004 40 H 4.913541 7.291538 7.967106 3.589900 5.791674 41 H 6.500180 4.497607 2.584067 2.247119 3.930812 42 H 8.766742 4.498072 2.587430 5.969972 5.892707 43 H 7.272651 2.557333 4.499187 5.745097 5.024630 44 H 3.697320 2.323030 6.409975 3.345405 2.051489 45 H 3.617888 3.890299 6.707934 2.569724 2.057655 46 H 4.227154 4.806451 5.405924 2.565667 5.210942 47 H 3.542014 4.581410 6.400760 3.902530 5.931683 48 H 4.650761 3.727068 4.679016 3.273207 5.182004 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.847134 6.686971 0.000000 9 N 9.800748 12.006167 7.605895 0.000000 10 C 1.318971 1.355851 6.149396 10.854788 0.000000 11 C 2.201288 1.318602 5.761086 11.717975 2.083087 12 C 2.440467 3.587128 3.290865 9.911771 3.468261 13 C 3.198315 4.419894 2.954146 9.959340 4.224386 14 C 4.643007 5.819773 2.462644 10.006241 5.715596 15 C 5.689981 6.890308 3.130533 10.281940 6.726785 16 C 4.969213 6.463321 1.301606 8.864876 6.187439 17 C 6.455722 8.092850 2.300919 7.743935 7.708822 18 C 5.734310 7.613431 1.376229 6.843266 7.038890 19 C 8.875122 11.088812 6.464089 1.159389 9.983714 20 C 6.213396 8.284014 2.455335 5.377371 7.508420 21 C 7.211975 9.239671 3.728465 4.819366 8.464128 22 C 7.955681 10.065191 4.866647 3.501239 9.163156 23 C 7.823379 10.030289 5.069893 2.586403 9.002945 24 C 6.913861 9.158979 4.228343 3.501559 8.110733 25 C 6.051673 8.250331 2.849286 4.820529 7.320139 26 C 3.624394 4.168659 4.409979 11.308110 4.262312 27 C 4.004030 4.545838 5.166125 11.519436 4.473852 28 C 4.967901 4.967184 6.508972 12.843155 5.130727 29 C 5.556038 5.075216 7.178312 13.904500 5.580448 30 C 5.285619 4.730492 6.659104 13.738155 5.406335 31 C 4.370996 4.264630 5.337454 12.502307 4.767948 32 H 2.094610 2.144772 6.879173 10.880416 1.077450 33 H 3.224324 2.146839 6.091424 12.467567 3.140585 34 H 3.495156 5.415266 1.960423 8.141404 4.742216 35 H 5.064618 5.870738 3.314940 10.913633 6.008643 36 H 7.342135 8.948923 3.340624 7.705142 8.573485 37 H 7.600492 9.489559 4.074068 5.620310 8.832256 38 H 8.819952 10.879155 5.824418 3.483011 9.994527 39 H 7.099403 9.357625 4.861936 3.484018 8.231189 40 H 5.520490 7.705281 2.492792 5.632147 6.783264 41 H 3.955872 4.918918 4.916926 10.742673 4.543887 42 H 6.467738 5.761639 8.246705 14.911754 6.346832 43 H 6.041147 5.200295 7.414826 14.629004 6.065400 44 H 3.283946 3.899514 3.768178 10.638724 4.107294 45 H 2.618625 4.195098 2.696360 8.934144 3.814655 46 H 5.618625 7.072239 2.922027 9.525577 6.707605 47 H 6.650441 7.843557 3.438445 10.478210 7.718311 48 H 5.881663 6.799314 4.131045 11.223080 6.764191 11 12 13 14 15 11 C 0.000000 12 C 2.505446 0.000000 13 C 3.439518 1.547778 0.000000 14 C 4.698022 2.528955 1.560353 0.000000 15 C 5.868518 3.896759 2.549828 1.529082 0.000000 16 C 5.366683 2.892347 2.504076 1.499717 2.477584 17 C 7.051806 4.642403 4.771335 3.904401 4.684365 18 C 6.701307 4.263156 4.237626 3.656114 4.324867 19 C 10.727054 8.836940 8.879533 8.879472 9.187004 20 C 7.542151 5.243024 5.248821 4.911785 5.435509 21 C 8.520526 6.303696 6.504182 6.129455 6.724651 22 C 9.475255 7.376217 7.563530 7.319506 7.827707 23 C 9.560903 7.549434 7.583488 7.506516 7.864665 24 C 8.703418 6.693774 6.543369 6.556893 6.801963 25 C 7.659006 5.494627 5.290122 5.199105 5.501951 26 C 3.291658 2.527907 1.517012 2.516649 3.004490 27 C 4.023848 3.636035 2.525651 3.554856 3.567199 28 C 4.605829 4.771556 3.793563 4.696347 4.571643 29 C 4.619092 5.106736 4.334455 5.073294 5.081608 30 C 3.987373 4.384646 3.832457 4.408057 4.703691 31 C 3.270937 3.082565 2.547469 3.135427 3.709276 32 H 3.123323 4.454342 5.119415 6.636036 7.563365 33 H 1.077209 2.824359 3.703151 4.712536 5.901536 34 H 4.703622 2.637705 1.919468 2.478325 3.006517 35 H 4.638657 2.754140 2.157768 1.089573 2.153873 36 H 7.915761 5.582164 5.820986 4.937653 5.690625 37 H 8.690003 6.477393 6.807805 6.304645 7.010694 38 H 10.296807 8.245705 8.528771 8.251694 8.804887 39 H 9.012591 7.142393 6.874517 7.024348 7.135891 40 H 7.124702 4.994686 4.559712 4.565802 4.727467 41 H 4.530524 3.894355 2.721675 3.779391 3.652590 42 H 5.442679 6.153773 5.413806 6.116626 6.037915 43 H 4.443563 5.042890 4.676787 5.097010 5.455448 44 H 2.639069 1.086280 2.183243 2.665413 4.135716 45 H 3.272247 1.087369 2.156870 2.844354 4.211184 46 H 6.182116 4.173597 2.770478 2.157638 1.088393 47 H 6.755395 4.686124 3.498403 2.163492 1.088302 48 H 5.821849 4.237007 2.806352 2.165683 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.424214 0.000000 18 C 2.222828 1.367358 0.000000 19 C 7.715134 6.597837 5.683879 0.000000 20 C 3.586220 2.530761 1.465972 4.217983 0.000000 21 C 4.713415 3.015801 2.496216 3.708364 1.398862 22 C 5.963895 4.392774 3.763649 2.446762 2.416976 23 C 6.304992 5.195097 4.256872 1.427014 2.790970 24 C 5.520745 4.937535 3.753105 2.446509 2.417498 25 C 4.140315 3.760413 2.478861 3.709032 1.398346 26 C 3.835743 6.191828 5.722191 10.255752 6.733639 27 C 4.827883 7.186935 6.528465 10.529315 7.360199 28 C 6.071679 8.466527 7.873383 11.871704 8.736502 29 C 6.523673 8.912260 8.507322 12.894721 9.516260 30 C 5.830562 8.136509 7.911068 12.680310 9.046886 31 C 4.501598 6.783269 6.560967 11.425463 7.714962 32 H 7.056743 8.492465 7.724745 10.092269 8.029016 33 H 5.477099 7.183201 7.018483 11.439558 8.011110 34 H 2.469658 4.212343 3.201727 7.085912 3.800734 35 H 2.117858 4.261029 4.327096 9.773280 5.691201 36 H 3.478721 1.076150 2.207371 6.598367 2.934182 37 H 4.824072 2.719974 2.721574 4.570786 2.155651 38 H 6.850648 5.051148 4.634477 2.667573 3.396530 39 H 6.157392 5.875067 4.619195 2.667606 3.397175 40 H 3.756211 4.031062 2.676668 4.580390 2.144474 41 H 4.846786 7.100414 6.265577 9.794665 6.916131 42 H 7.580912 9.972204 9.579327 13.916523 10.584574 43 H 6.476467 8.686868 8.602892 13.554102 9.809626 44 H 3.047661 4.664394 4.602945 9.539777 5.747997 45 H 2.629181 3.924135 3.452930 7.856659 4.314394 46 H 2.745540 4.784475 4.139661 8.467240 5.011582 47 H 2.697898 4.527703 4.393271 9.374726 5.556352 48 H 3.427868 5.714893 5.374152 10.145872 6.472868 21 22 23 24 25 21 C 0.000000 22 C 1.381042 0.000000 23 C 2.404259 1.398795 0.000000 24 C 2.782992 2.421899 1.397560 0.000000 25 C 2.409484 2.782781 2.404116 1.382244 0.000000 26 C 8.011041 9.049387 8.997371 7.885972 6.676297 27 C 8.700735 9.612668 9.364852 8.137422 7.046254 28 C 10.078007 10.994202 10.728100 9.482066 8.411892 29 C 10.815915 11.828971 11.690733 10.504194 9.356607 30 C 10.276437 11.383657 11.406104 10.317620 9.087677 31 C 8.920689 10.047557 10.125789 9.087178 7.829006 32 H 8.944654 9.508142 9.232143 8.346189 7.707308 33 H 8.970983 10.021845 10.214162 9.386792 8.260315 34 H 5.143917 6.022693 5.841791 4.704609 3.520234 35 H 6.801795 8.063402 8.377127 7.511231 6.139701 36 H 2.911499 4.236135 5.266916 5.287761 4.292899 37 H 1.080610 2.126226 3.378824 3.863470 3.393606 38 H 2.140092 1.080177 2.152166 3.399994 3.862939 39 H 3.863296 3.400281 2.151097 1.080315 2.141468 40 H 3.386684 3.862445 3.384094 2.136613 1.079698 41 H 8.279070 9.079212 8.699140 7.415308 6.421650 42 H 11.890448 12.894691 12.730472 11.524393 10.396602 43 H 10.988243 12.145727 12.252926 11.214284 9.954410 44 H 6.706091 7.877035 8.210899 7.454843 6.207817 45 H 5.302441 6.350400 6.569916 5.805878 4.640993 46 H 6.362484 7.336710 7.207334 6.053327 4.833841 47 H 6.748973 7.892625 8.037811 7.073932 5.773339 48 H 7.780147 8.866681 8.848588 7.730630 6.461500 26 27 28 29 30 26 C 0.000000 27 C 1.391056 0.000000 28 C 2.398573 1.382516 0.000000 29 C 2.817471 2.425187 1.382102 0.000000 30 C 2.437850 2.783517 2.376739 1.388022 0.000000 31 C 1.390104 2.373305 2.711129 2.385967 1.380359 32 H 5.142925 5.142535 5.720561 6.268785 6.263875 33 H 3.395324 4.307791 4.738408 4.451247 3.562343 34 H 3.181391 3.590279 4.971979 5.854115 5.614649 35 H 2.710293 3.938293 4.877204 4.950996 4.040678 36 H 7.234844 8.255635 9.528602 9.939397 9.115257 37 H 8.319168 9.146274 10.506141 11.129293 10.467267 38 H 10.028365 10.638588 12.021072 12.823761 12.330256 39 H 8.104200 8.173179 9.469158 10.585376 10.539008 40 H 5.851107 6.100654 7.447899 8.447621 8.274877 41 H 2.141490 1.078108 2.141912 3.396482 3.861532 42 H 3.896862 3.396488 2.140564 1.079628 2.158326 43 H 3.401032 3.862786 3.371011 2.159123 1.079834 44 H 2.897664 4.196409 5.174988 5.235575 4.262040 45 H 3.444086 4.434153 5.669980 6.125602 5.452255 46 H 3.358262 3.608510 4.713659 5.483352 5.323483 47 H 3.996931 4.610794 5.523068 5.915033 5.451339 48 H 2.665501 3.039701 3.796113 4.216203 3.951571 31 32 33 34 35 31 C 0.000000 32 H 5.724220 0.000000 33 H 2.936183 4.152814 0.000000 34 H 4.416379 5.385371 5.246200 0.000000 35 H 2.806041 7.007095 4.405094 3.488019 0.000000 36 H 7.765082 9.338211 8.016897 5.248552 5.201289 37 H 9.093096 9.385579 9.037370 5.689059 6.827424 38 H 10.979531 10.322678 10.821983 7.051296 8.935656 39 H 9.381562 8.359464 9.764086 4.967877 8.038132 40 H 7.073289 7.184065 7.739170 2.699485 5.585283 41 H 3.358242 5.067030 5.005641 3.152216 4.413355 42 H 3.376747 6.953326 5.225096 6.903353 5.948424 43 H 2.129335 6.943265 3.790542 6.532447 4.532689 44 H 2.970691 5.153588 2.541155 3.535812 2.453040 45 H 4.131286 4.682418 3.705026 2.397647 3.253519 46 H 4.352685 7.434422 6.392192 2.548625 3.053828 47 H 4.503838 8.579115 6.696894 3.833245 2.509495 48 H 3.201292 7.598500 5.779387 3.651250 2.477764 36 37 38 39 40 36 H 0.000000 37 H 2.267776 0.000000 38 H 4.688155 2.449776 0.000000 39 H 6.302315 4.943751 4.291682 0.000000 40 H 4.766393 4.285800 4.942614 2.466349 0.000000 41 H 8.173581 8.835604 10.128882 7.347172 5.424340 42 H 10.994852 12.207437 13.894286 11.566678 9.468489 43 H 9.612982 11.094480 13.058669 11.489346 9.187589 44 H 5.524116 6.712059 8.681481 7.995916 5.792297 45 H 4.820186 5.487760 7.197186 6.332910 4.290304 46 H 5.802668 6.804284 8.358237 6.276446 3.958290 47 H 5.431807 6.940388 8.818714 7.485402 5.116704 48 H 6.720020 8.073433 9.856429 7.982774 5.616996 41 42 43 44 45 41 H 0.000000 42 H 4.276849 0.000000 43 H 4.940879 2.517448 0.000000 44 H 4.656258 6.245022 4.714249 0.000000 45 H 4.478866 7.182565 6.118876 1.767198 0.000000 46 H 3.367237 6.435042 6.187705 4.651804 4.329610 47 H 4.718428 6.818682 6.078886 4.768843 4.903572 48 H 3.316147 5.105246 4.707128 4.428538 4.776290 46 47 48 46 H 0.000000 47 H 1.769664 0.000000 48 H 1.768889 1.767041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386752 0.0704393 0.0657924 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6113573569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5715109492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-34893.chk" B after Tr= -0.005548 -0.000322 0.001197 Rot= 1.000000 0.000042 -0.000086 0.000122 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1362 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2793 1513. Error on total polarization charges = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55975613 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000049199 0.000061598 0.000009399 2 9 0.000069113 -0.000087387 -0.000001281 3 9 0.000065482 -0.000033077 -0.000036499 4 8 -0.000030569 -0.000129892 0.000071578 5 7 0.000108154 0.000211972 -0.000048239 6 7 0.000033831 -0.000080853 0.000038445 7 7 0.000030721 0.000149429 -0.000053271 8 7 -0.000036898 0.000036533 -0.000022936 9 7 0.000074838 0.000035172 0.000039171 10 6 -0.000134640 -0.000100140 0.000034035 11 6 0.000038703 -0.000077981 0.000024629 12 6 -0.000028811 -0.000129265 0.000030041 13 6 -0.000029556 0.000107348 -0.000044841 14 6 -0.000069524 -0.000047549 -0.000044607 15 6 0.000051265 0.000011171 -0.000008635 16 6 0.000148548 -0.000004076 -0.000023217 17 6 0.000015170 0.000019761 -0.000063908 18 6 0.000028400 -0.000042717 0.000041427 19 6 -0.000120720 -0.000113237 -0.000047796 20 6 0.000017136 0.000006879 -0.000022964 21 6 -0.000020519 -0.000015169 -0.000066511 22 6 0.000081565 -0.000028199 0.000034143 23 6 0.000006450 0.000056080 0.000005416 24 6 0.000044927 -0.000032137 0.000055113 25 6 -0.000064058 0.000058515 0.000020577 26 6 -0.000077185 0.000028321 0.000025030 27 6 -0.000000927 0.000016269 -0.000072829 28 6 -0.000058840 0.000019265 0.000123345 29 6 -0.000028608 0.000006861 -0.000016334 30 6 0.000026944 -0.000003476 -0.000047056 31 6 -0.000010398 0.000034230 0.000124008 32 1 -0.000005867 -0.000009648 -0.000014160 33 1 -0.000035931 -0.000028945 -0.000040430 34 1 0.000046416 0.000021094 0.000018785 35 1 -0.000006731 0.000070913 -0.000007973 36 1 -0.000003429 0.000004991 -0.000025086 37 1 0.000001333 -0.000009347 0.000001557 38 1 0.000010081 -0.000003431 -0.000019134 39 1 -0.000026550 0.000002586 0.000009071 40 1 -0.000015573 -0.000007998 0.000014911 41 1 0.000007608 -0.000017322 -0.000029434 42 1 -0.000008837 0.000003978 -0.000000112 43 1 0.000005967 0.000001972 0.000005529 44 1 0.000019966 0.000008715 0.000017662 45 1 0.000004726 0.000029925 0.000008175 46 1 -0.000031951 -0.000013219 -0.000011459 47 1 -0.000033295 -0.000003469 -0.000007874 48 1 -0.000008727 0.000014953 0.000024541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211972 RMS 0.000052946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183583 RMS 0.000040182 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.24D-06 DEPred=-5.67D-06 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.5676D-01 7.6245D-02 Trust test= 7.47D-01 RLast= 2.54D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00377 0.00401 0.00757 0.00867 Eigenvalues --- 0.01059 0.01220 0.01387 0.01673 0.01726 Eigenvalues --- 0.01801 0.01814 0.01848 0.01950 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02210 0.02225 Eigenvalues --- 0.02227 0.02242 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02291 0.02299 0.02311 0.02317 Eigenvalues --- 0.02325 0.02336 0.02467 0.02494 0.02559 Eigenvalues --- 0.02664 0.03539 0.04531 0.04930 0.05152 Eigenvalues --- 0.05451 0.05637 0.05696 0.05926 0.05971 Eigenvalues --- 0.07055 0.07416 0.08111 0.09665 0.12757 Eigenvalues --- 0.15808 0.15859 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16041 0.16105 0.16134 0.16945 Eigenvalues --- 0.18895 0.19385 0.20616 0.22009 0.22374 Eigenvalues --- 0.22405 0.22937 0.23425 0.23539 0.23812 Eigenvalues --- 0.24111 0.24526 0.24594 0.24994 0.24998 Eigenvalues --- 0.25002 0.25109 0.25446 0.25996 0.26649 Eigenvalues --- 0.28000 0.29133 0.29517 0.30101 0.31047 Eigenvalues --- 0.31131 0.33551 0.34872 0.34893 0.34976 Eigenvalues --- 0.35049 0.35107 0.35358 0.35577 0.35833 Eigenvalues --- 0.35949 0.35976 0.35996 0.36026 0.36037 Eigenvalues --- 0.36220 0.36312 0.36422 0.36481 0.38290 Eigenvalues --- 0.39022 0.39894 0.41254 0.42172 0.42920 Eigenvalues --- 0.43578 0.44073 0.45155 0.46101 0.46455 Eigenvalues --- 0.47290 0.47452 0.47497 0.47908 0.48188 Eigenvalues --- 0.48422 0.48883 0.49816 0.50074 0.53116 Eigenvalues --- 0.53405 0.53705 0.54553 0.56741 0.60233 Eigenvalues --- 0.64346 0.67599 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.28675003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03922 0.06397 0.84134 -0.40327 -0.21284 RFO-DIIS coefs: -0.41807 0.04412 0.02604 0.06646 -0.04699 Iteration 1 RMS(Cart)= 0.00405424 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27119 0.00000 0.00012 -0.00015 -0.00004 3.27115 R2 3.23519 -0.00002 -0.00019 0.00012 -0.00008 3.23511 R3 2.56221 -0.00008 -0.00001 -0.00001 -0.00003 2.56219 R4 2.53973 0.00008 -0.00011 0.00003 -0.00007 2.53965 R5 2.65493 0.00009 -0.00018 0.00007 -0.00011 2.65482 R6 1.83807 -0.00000 -0.00005 0.00002 -0.00003 1.83804 R7 2.54866 -0.00006 0.00062 -0.00066 -0.00003 2.54862 R8 2.53724 -0.00004 -0.00028 0.00034 0.00006 2.53731 R9 2.72554 0.00006 -0.00002 -0.00004 -0.00006 2.72548 R10 2.49249 -0.00003 0.00008 -0.00010 -0.00001 2.49248 R11 2.56219 0.00007 -0.00006 0.00009 0.00003 2.56221 R12 2.49180 -0.00000 0.00063 -0.00068 -0.00005 2.49174 R13 2.45968 0.00000 -0.00003 0.00006 0.00003 2.45971 R14 2.60070 0.00004 0.00006 -0.00001 0.00005 2.60074 R15 2.19093 0.00006 0.00004 -0.00002 0.00003 2.19096 R16 2.03609 -0.00001 0.00023 -0.00023 -0.00000 2.03608 R17 2.03563 0.00004 -0.00001 0.00002 0.00001 2.03564 R18 2.92488 -0.00001 -0.00025 0.00030 0.00005 2.92493 R19 2.05277 -0.00001 -0.00009 0.00006 -0.00003 2.05274 R20 2.05483 -0.00000 0.00001 0.00001 0.00003 2.05486 R21 2.94864 -0.00008 0.00032 -0.00021 0.00011 2.94875 R22 2.86674 -0.00008 0.00068 -0.00063 0.00006 2.86680 R23 2.88955 0.00001 -0.00007 0.00005 -0.00002 2.88953 R24 2.83405 -0.00007 0.00020 -0.00023 -0.00003 2.83403 R25 2.05899 0.00005 -0.00010 0.00008 -0.00002 2.05898 R26 2.05676 -0.00001 0.00003 -0.00004 -0.00001 2.05675 R27 2.05659 0.00003 -0.00018 0.00015 -0.00003 2.05656 R28 2.05705 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58393 0.00001 0.00003 0.00002 0.00005 2.58398 R30 2.03363 -0.00002 0.00008 -0.00010 -0.00002 2.03360 R31 2.77028 0.00004 -0.00014 0.00021 0.00007 2.77036 R32 2.69667 0.00000 -0.00023 0.00015 -0.00008 2.69659 R33 2.64347 -0.00001 0.00025 -0.00015 0.00010 2.64356 R34 2.64249 -0.00005 0.00037 -0.00028 0.00008 2.64257 R35 2.60979 0.00007 -0.00028 0.00022 -0.00005 2.60974 R36 2.04206 -0.00000 -0.00005 0.00001 -0.00004 2.04202 R37 2.64334 -0.00006 0.00039 -0.00032 0.00007 2.64341 R38 2.04124 -0.00002 0.00006 -0.00006 0.00000 2.04124 R39 2.64100 -0.00004 0.00019 -0.00019 -0.00000 2.64100 R40 2.61206 0.00007 -0.00026 0.00024 -0.00002 2.61205 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04033 -0.00002 -0.00002 -0.00003 -0.00005 2.04028 R43 2.62871 0.00002 0.00018 -0.00014 0.00004 2.62875 R44 2.62692 -0.00012 0.00004 -0.00010 -0.00006 2.62685 R45 2.61258 -0.00006 0.00023 -0.00019 0.00004 2.61261 R46 2.03733 0.00001 -0.00010 0.00009 -0.00000 2.03733 R47 2.61179 0.00003 0.00006 -0.00002 0.00005 2.61184 R48 2.62298 -0.00002 -0.00005 0.00003 -0.00002 2.62296 R49 2.04020 0.00000 0.00004 -0.00003 0.00002 2.04022 R50 2.60850 0.00003 0.00001 -0.00000 0.00001 2.60851 R51 2.04059 -0.00001 -0.00000 -0.00000 -0.00001 2.04058 A1 1.56226 -0.00004 0.00023 -0.00025 -0.00002 1.56225 A2 1.85429 0.00006 -0.00055 0.00065 0.00010 1.85438 A3 1.91555 0.00009 -0.00126 0.00124 -0.00001 1.91554 A4 2.12781 -0.00001 0.00117 -0.00106 0.00011 2.12792 A5 2.23726 -0.00008 0.00013 -0.00021 -0.00008 2.23719 A6 1.78507 -0.00011 0.00239 -0.00236 0.00003 1.78510 A7 1.78561 -0.00011 0.00183 -0.00181 0.00003 1.78564 A8 1.95800 -0.00001 -0.00027 0.00025 -0.00002 1.95798 A9 2.01121 0.00011 -0.00265 0.00262 -0.00003 2.01118 A10 2.12129 -0.00005 0.00137 -0.00138 -0.00001 2.12128 A11 2.15065 -0.00006 0.00128 -0.00124 0.00004 2.15069 A12 1.92731 0.00002 -0.00031 0.00030 -0.00001 1.92730 A13 2.13915 -0.00004 -0.00024 0.00030 0.00006 2.13921 A14 2.21665 0.00002 0.00055 -0.00060 -0.00005 2.21659 A15 1.97124 -0.00002 -0.00059 0.00054 -0.00005 1.97119 A16 1.87828 -0.00003 0.00047 -0.00067 -0.00020 1.87808 A17 1.88566 0.00002 0.00060 -0.00022 0.00038 1.88603 A18 1.93282 -0.00001 -0.00040 0.00014 -0.00026 1.93255 A19 1.89558 0.00006 0.00019 0.00008 0.00026 1.89584 A20 1.89861 -0.00001 -0.00024 0.00012 -0.00012 1.89848 A21 1.91321 0.00001 -0.00018 0.00046 0.00029 1.91349 A22 1.92808 -0.00001 -0.00018 0.00010 -0.00008 1.92800 A23 1.86710 0.00007 0.00104 -0.00070 0.00033 1.86743 A24 1.90082 0.00003 -0.00051 0.00041 -0.00010 1.90072 A25 1.93971 -0.00005 -0.00064 0.00030 -0.00034 1.93937 A26 1.91499 -0.00006 0.00049 -0.00058 -0.00009 1.91490 A27 1.94153 0.00004 -0.00033 0.00020 -0.00013 1.94141 A28 1.91664 -0.00003 -0.00037 0.00007 -0.00029 1.91635 A29 1.87981 -0.00003 0.00044 -0.00037 0.00006 1.87988 A30 1.91582 0.00001 0.00029 0.00002 0.00031 1.91613 A31 1.91166 -0.00001 -0.00012 0.00012 0.00000 1.91166 A32 1.89756 0.00002 0.00009 -0.00005 0.00004 1.89760 A33 1.91804 0.00004 -0.00015 0.00022 0.00007 1.91811 A34 1.92623 -0.00000 -0.00027 0.00022 -0.00006 1.92617 A35 1.92902 -0.00003 0.00031 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2.08985 0.00001 -0.00012 0.00014 0.00002 2.08987 A55 2.09989 0.00000 -0.00023 0.00017 -0.00006 2.09983 A56 2.09343 -0.00001 0.00035 -0.00031 0.00004 2.09346 A57 2.09369 0.00000 -0.00019 0.00017 -0.00002 2.09367 A58 2.09484 0.00002 -0.00011 0.00016 0.00005 2.09489 A59 2.09466 -0.00002 0.00030 -0.00033 -0.00003 2.09463 A60 2.08969 0.00001 -0.00022 0.00021 -0.00001 2.08968 A61 2.09331 -0.00001 0.00036 -0.00029 0.00006 2.09337 A62 2.10018 -0.00000 -0.00014 0.00008 -0.00006 2.10013 A63 2.10803 0.00003 -0.00003 0.00012 0.00009 2.10813 A64 2.08215 -0.00002 0.00031 -0.00026 0.00005 2.08220 A65 2.09299 -0.00001 -0.00028 0.00014 -0.00015 2.09284 A66 2.10326 0.00016 0.00043 -0.00027 0.00016 2.10342 A67 2.13515 -0.00018 -0.00018 0.00003 -0.00015 2.13500 A68 2.04476 0.00002 -0.00026 0.00025 -0.00001 2.04475 A69 2.08948 -0.00002 0.00015 -0.00012 0.00003 2.08952 A70 2.09013 0.00004 -0.00018 0.00014 -0.00004 2.09009 A71 2.10357 -0.00002 0.00003 -0.00002 0.00001 2.10358 A72 2.06849 -0.00002 0.00012 -0.00008 0.00004 2.06854 A73 2.07459 0.00001 0.00001 0.00003 0.00004 2.07463 A74 2.14010 0.00001 -0.00013 0.00005 -0.00008 2.14002 A75 2.06269 -0.00002 0.00006 -0.00001 0.00005 2.06274 A76 2.09984 0.00002 -0.00006 0.00001 -0.00005 2.09979 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07786 -0.00001 -0.00003 0.00001 -0.00002 2.07784 A79 2.12171 0.00001 -0.00004 0.00005 0.00001 2.12171 A80 2.08361 0.00001 0.00007 -0.00005 0.00002 2.08363 A81 2.07405 -0.00010 -0.00014 0.00005 -0.00009 2.07396 A82 2.05746 0.00008 -0.00006 0.00013 0.00007 2.05753 A83 2.15148 0.00001 0.00021 -0.00018 0.00003 2.15151 A84 3.14130 0.00002 0.00189 -0.00200 -0.00011 3.14119 A85 3.14359 -0.00014 -0.00098 -0.00190 -0.00288 3.14071 D1 0.00102 -0.00003 0.00050 -0.00123 -0.00073 0.00029 D2 3.13454 -0.00004 0.00180 -0.00158 0.00022 3.13475 D3 0.00502 0.00002 -0.00050 0.00109 0.00059 0.00561 D4 -3.12058 0.00001 -0.00056 0.00045 -0.00010 -3.12068 D5 1.24734 -0.00001 0.00056 -0.00030 0.00026 1.24760 D6 -0.84739 -0.00005 0.00142 -0.00117 0.00025 -0.84714 D7 -2.93093 -0.00002 0.00031 -0.00010 0.00021 -2.93072 D8 0.00609 0.00001 -0.00031 0.00037 0.00006 0.00615 D9 3.07675 -0.00000 0.00023 0.00012 0.00035 3.07710 D10 -0.00773 -0.00002 0.00036 -0.00044 -0.00009 -0.00782 D11 -3.13636 -0.00003 0.00032 -0.00023 0.00009 -3.13627 D12 -3.07272 -0.00000 -0.00028 -0.00013 -0.00041 -3.07313 D13 0.08184 -0.00002 -0.00031 0.00008 -0.00023 0.08161 D14 -1.34735 -0.00006 0.00176 -0.00012 0.00164 -1.34571 D15 2.79704 -0.00001 0.00232 -0.00017 0.00214 2.79918 D16 0.74970 0.00001 0.00203 0.00016 0.00220 0.75190 D17 1.70928 -0.00007 0.00236 -0.00037 0.00199 1.71127 D18 -0.42951 -0.00002 0.00291 -0.00042 0.00249 -0.42702 D19 -2.47685 -0.00000 0.00263 -0.00009 0.00255 -2.47430 D20 -0.00270 -0.00001 0.00019 -0.00021 -0.00002 -0.00272 D21 3.13043 0.00000 -0.00029 0.00038 0.00010 3.13053 D22 -0.00171 -0.00000 0.00001 -0.00004 -0.00004 -0.00175 D23 -3.13469 -0.00001 0.00049 -0.00064 -0.00015 -3.13484 D24 0.00557 0.00001 -0.00021 0.00028 0.00007 0.00565 D25 3.13348 0.00003 -0.00018 0.00006 -0.00012 3.13336 D26 -0.00679 0.00003 -0.00035 0.00101 0.00066 -0.00613 D27 -3.14034 0.00004 -0.00165 0.00137 -0.00028 -3.14063 D28 0.01089 -0.00001 -0.00004 -0.00015 -0.00019 0.01070 D29 -3.13858 -0.00001 0.00024 -0.00020 0.00003 -3.13855 D30 1.24620 0.00008 0.00270 0.00024 0.00293 1.24913 D31 -2.92569 0.00010 0.00205 0.00089 0.00295 -2.92275 D32 -0.81406 0.00001 0.00192 0.00063 0.00255 -0.81151 D33 -2.92896 0.00001 0.00261 -0.00015 0.00246 -2.92651 D34 -0.81766 0.00004 0.00197 0.00050 0.00247 -0.81520 D35 1.29397 -0.00005 0.00183 0.00024 0.00207 1.29604 D36 -0.84517 0.00003 0.00219 0.00012 0.00231 -0.84286 D37 1.26613 0.00005 0.00155 0.00078 0.00232 1.26845 D38 -2.90542 -0.00004 0.00141 0.00051 0.00193 -2.90350 D39 -0.98050 -0.00002 0.00056 0.00047 0.00103 -0.97947 D40 1.14391 -0.00000 0.00047 0.00068 0.00114 1.14506 D41 -3.07558 -0.00002 0.00063 0.00044 0.00107 -3.07451 D42 -3.08266 -0.00006 0.00121 -0.00042 0.00079 -3.08187 D43 -0.95825 -0.00004 0.00112 -0.00021 0.00091 -0.95734 D44 1.10545 -0.00005 0.00128 -0.00045 0.00083 1.10628 D45 1.07382 0.00002 0.00202 -0.00069 0.00133 1.07516 D46 -3.08495 0.00004 0.00192 -0.00048 0.00144 -3.08350 D47 -1.02125 0.00003 0.00208 -0.00072 0.00137 -1.01989 D48 0.08660 -0.00001 -0.00024 -0.00051 -0.00075 0.08585 D49 -3.06178 -0.00001 -0.00050 -0.00023 -0.00073 -3.06251 D50 2.17455 0.00002 -0.00018 -0.00021 -0.00039 2.17416 D51 -0.97383 0.00002 -0.00044 0.00007 -0.00037 -0.97420 D52 -2.00535 -0.00001 -0.00091 0.00011 -0.00080 -2.00615 D53 1.12945 -0.00001 -0.00117 0.00040 -0.00077 1.12868 D54 1.01835 0.00001 -0.00022 0.00080 0.00058 1.01893 D55 3.11224 0.00002 -0.00044 0.00103 0.00060 3.11283 D56 -1.07540 0.00000 -0.00036 0.00091 0.00055 -1.07485 D57 -1.10654 0.00002 0.00026 0.00056 0.00082 -1.10572 D58 0.98734 0.00003 0.00004 0.00079 0.00084 0.98818 D59 3.08289 0.00001 0.00012 0.00067 0.00079 3.08368 D60 3.09447 -0.00001 0.00004 0.00054 0.00058 3.09505 D61 -1.09484 -0.00000 -0.00018 0.00078 0.00060 -1.09424 D62 1.00071 -0.00002 -0.00010 0.00066 0.00056 1.00127 D63 2.29616 -0.00002 -0.00319 0.00047 -0.00271 2.29344 D64 -0.85424 -0.00003 -0.00177 0.00009 -0.00168 -0.85592 D65 -1.84732 0.00001 -0.00365 0.00079 -0.00286 -1.85018 D66 1.28547 0.00000 -0.00223 0.00040 -0.00183 1.28365 D67 0.24348 0.00002 -0.00356 0.00091 -0.00265 0.24083 D68 -2.90691 0.00001 -0.00215 0.00053 -0.00162 -2.90853 D69 -0.00994 -0.00001 0.00042 -0.00077 -0.00035 -0.01029 D70 3.14020 -0.00001 0.00012 -0.00072 -0.00060 3.13960 D71 3.11400 -0.00000 0.00047 -0.00007 0.00040 3.11440 D72 -0.01906 -0.00000 0.00017 -0.00002 0.00015 -0.01890 D73 2.94046 0.00003 0.00627 0.00069 0.00696 2.94742 D74 -0.19975 0.00003 0.00628 0.00070 0.00699 -0.19276 D75 -0.21009 0.00003 0.00659 0.00062 0.00722 -0.20287 D76 2.93288 0.00002 0.00660 0.00064 0.00724 2.94013 D77 3.13769 -0.00000 0.00040 0.00006 0.00046 3.13815 D78 -0.01805 -0.00000 0.00098 -0.00008 0.00090 -0.01715 D79 -0.00527 0.00000 0.00040 0.00004 0.00044 -0.00484 D80 3.12217 0.00001 0.00097 -0.00010 0.00087 3.12305 D81 -3.14065 0.00001 -0.00045 0.00008 -0.00037 -3.14101 D82 -0.00570 -0.00000 -0.00033 -0.00003 -0.00036 -0.00606 D83 0.00230 0.00000 -0.00044 0.00010 -0.00034 0.00195 D84 3.13724 -0.00001 -0.00032 -0.00001 -0.00033 3.13691 D85 0.00484 -0.00001 -0.00009 -0.00017 -0.00026 0.00459 D86 3.13874 0.00000 0.00017 -0.00011 0.00005 3.13879 D87 -3.12278 -0.00001 -0.00066 -0.00003 -0.00069 -3.12347 D88 0.01112 -0.00000 -0.00041 0.00003 -0.00038 0.01074 D89 3.13758 0.00001 0.00008 0.00006 0.00014 3.13772 D90 -0.00142 0.00001 -0.00018 0.00016 -0.00002 -0.00144 D91 0.00366 0.00000 -0.00018 0.00001 -0.00017 0.00349 D92 -3.13534 -0.00000 -0.00043 0.00010 -0.00033 -3.13567 D93 -3.14051 -0.00001 -0.00012 0.00008 -0.00005 -3.14055 D94 0.00361 -0.00000 -0.00008 0.00002 -0.00006 0.00354 D95 -0.00151 -0.00000 0.00013 -0.00002 0.00011 -0.00140 D96 -3.14058 0.00000 0.00017 -0.00008 0.00010 -3.14049 D97 0.00105 -0.00000 0.00018 -0.00011 0.00007 0.00112 D98 -3.13386 0.00001 0.00006 0.00000 0.00006 -3.13380 D99 3.14011 -0.00001 0.00014 -0.00005 0.00009 3.14020 D100 0.00520 0.00000 0.00002 0.00006 0.00008 0.00528 D101 3.13356 0.00000 -0.00000 0.00016 0.00016 3.13372 D102 -0.00943 0.00000 0.00006 0.00007 0.00013 -0.00930 D103 -0.00158 0.00000 0.00024 -0.00011 0.00014 -0.00144 D104 3.13861 0.00001 0.00031 -0.00020 0.00011 3.13872 D105 0.02900 -0.00002 -0.00034 -0.00005 -0.00038 0.02861 D106 -3.13405 0.00000 -0.00036 0.00019 -0.00017 -3.13422 D107 -3.11917 -0.00002 -0.00059 0.00023 -0.00036 -3.11953 D108 0.00097 0.00000 -0.00061 0.00046 -0.00015 0.00082 D109 3.14150 -0.00000 -0.00014 0.00009 -0.00005 3.14145 D110 -0.00091 -0.00001 0.00039 -0.00042 -0.00003 -0.00094 D111 0.00132 -0.00000 -0.00021 0.00019 -0.00002 0.00130 D112 -3.14109 -0.00001 0.00032 -0.00032 0.00000 -3.14109 D113 -3.13841 0.00000 -0.00013 0.00008 -0.00006 -3.13847 D114 -0.00108 0.00000 0.00032 -0.00028 0.00003 -0.00104 D115 0.00400 0.00001 -0.00067 0.00059 -0.00008 0.00392 D116 3.14133 0.00001 -0.00021 0.00023 0.00002 3.14135 D117 -0.00449 0.00000 0.00030 -0.00023 0.00007 -0.00443 D118 3.13430 0.00000 0.00051 -0.00037 0.00014 3.13444 D119 3.14141 0.00000 -0.00016 0.00013 -0.00002 3.14138 D120 -0.00298 0.00000 0.00005 -0.00000 0.00005 -0.00293 D121 3.12246 0.00001 0.00031 -0.00006 0.00025 3.12271 D122 0.00213 -0.00001 0.00034 -0.00029 0.00004 0.00217 D123 -0.01640 0.00001 0.00011 0.00007 0.00018 -0.01622 D124 -3.13673 -0.00001 0.00013 -0.00016 -0.00002 -3.13676 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.021411 0.000006 NO RMS Displacement 0.004054 0.000004 NO Predicted change in Energy=-1.281059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900881 8.110062 6.709336 2 9 0 -1.699550 11.028947 3.030342 3 9 0 2.324997 9.170306 -0.071840 4 8 0 1.177619 8.317059 4.493945 5 7 0 1.076504 11.287364 4.981504 6 7 0 2.362422 11.071744 5.326237 7 7 0 2.154234 13.027991 4.216062 8 7 0 -0.481987 7.324438 6.510928 9 7 0 3.577295 4.011267 12.024014 10 6 0 2.964704 12.142788 4.846874 11 6 0 0.973352 12.450353 4.318467 12 6 0 0.044070 10.314162 5.240510 13 6 0 0.063040 9.133595 4.239707 14 6 0 -1.257912 8.317659 4.395328 15 6 0 -1.258620 7.086696 3.488246 16 6 0 -1.428848 7.895454 5.824184 17 6 0 -2.168876 7.381544 8.074690 18 6 0 -0.877263 7.029802 7.795849 19 6 0 2.820732 4.521740 11.308999 20 6 0 0.068883 6.385625 8.711832 21 6 0 -0.205419 6.277293 10.079305 22 6 0 0.690365 5.665089 10.933691 23 6 0 1.889668 5.151015 10.429578 24 6 0 2.176979 5.256334 9.065933 25 6 0 1.271250 5.868180 8.219840 26 6 0 0.193078 9.629485 2.811911 27 6 0 1.223006 9.172130 1.996335 28 6 0 1.320472 9.627933 0.694740 29 6 0 0.426700 10.532553 0.153345 30 6 0 -0.603100 10.998801 0.958764 31 6 0 -0.697970 10.541099 2.257575 32 1 0 4.025251 12.292764 4.963676 33 1 0 0.033431 12.826785 3.950723 34 1 0 0.990548 7.853203 5.328144 35 1 0 -2.085540 8.971662 4.122452 36 1 0 -2.724464 7.242258 8.985728 37 1 0 -1.120252 6.684990 10.484939 38 1 0 0.471863 5.587987 11.988724 39 1 0 3.103089 4.857997 8.677681 40 1 0 1.486978 5.944710 7.164712 41 1 0 1.939526 8.466241 2.384453 42 1 0 0.538169 10.863803 -0.868157 43 1 0 -1.327869 11.711222 0.593800 44 1 0 -0.910671 10.831190 5.207093 45 1 0 0.194630 9.921712 6.243365 46 1 0 -0.406518 6.452053 3.724336 47 1 0 -2.172562 6.512945 3.629264 48 1 0 -1.193912 7.382980 2.442795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847482 0.000000 3 F 8.626602 5.410644 0.000000 4 O 4.645962 4.215990 4.784444 0.000000 5 N 5.375894 3.402983 5.619338 3.011752 0.000000 6 N 6.195714 4.666110 5.723295 3.112035 1.348672 7 N 7.480416 4.500418 5.770356 4.819116 2.185677 8 N 2.551003 5.226885 7.390482 2.794245 4.524689 9 N 9.328059 12.568973 13.209604 9.000013 10.430364 10 C 7.357766 5.127933 5.782614 4.237268 2.077300 11 C 6.289996 3.289995 5.644506 4.142057 1.342684 12 C 3.960839 2.904474 5.893394 2.414687 1.442264 13 C 3.991429 2.856860 4.869008 1.404868 2.493209 14 C 2.845536 3.067461 5.789632 2.437526 3.822598 15 C 3.757621 3.993174 5.464243 2.908691 5.032717 16 C 1.731020 4.206853 7.104907 2.956511 4.300228 17 C 1.711947 6.242536 9.474202 4.989583 5.946067 18 C 2.538208 6.275299 8.759952 4.096601 5.464849 19 C 8.171280 11.459183 12.303594 7.971777 9.426197 20 C 3.975321 7.547658 9.486696 4.769728 6.241610 21 C 4.688417 8.631253 10.854413 6.104890 7.261660 22 C 6.059713 9.846096 11.665346 6.981454 8.196805 23 C 6.748742 10.108475 11.252733 6.764805 8.246061 24 C 6.283468 9.207546 9.941830 5.591943 7.366609 25 C 4.971351 7.898738 8.987011 4.459603 6.316035 26 C 5.202994 2.363948 3.615514 2.349686 2.869868 27 C 6.351914 3.613624 2.343445 2.640315 3.661546 28 C 7.503273 4.066745 1.343927 4.021537 4.603214 29 C 7.740947 3.611711 2.347330 4.930832 4.929818 30 C 6.833277 2.344045 3.602679 4.781234 4.368842 31 C 5.530003 1.355850 4.055068 3.669542 3.335485 32 H 8.277296 6.173197 6.164173 4.912829 3.115486 33 H 6.202226 2.661305 5.899333 4.684217 2.126106 34 H 4.137255 4.754143 5.716236 0.972649 3.452682 35 H 2.845892 2.360956 6.089695 3.348838 4.012352 36 H 2.442575 7.131346 10.547700 6.046285 6.844272 37 H 4.410969 8.647344 11.379460 6.620866 7.503025 38 H 6.753385 10.703817 12.717089 8.007349 9.052604 39 H 7.106192 9.645642 9.785477 5.759878 7.688012 40 H 4.914206 7.286731 7.967085 3.585630 5.786090 41 H 6.500847 4.497501 2.584119 2.247825 3.930423 42 H 8.765189 4.498105 2.587432 5.970505 5.889630 43 H 7.269285 2.557418 4.499195 5.745341 5.021217 44 H 3.690827 2.323722 6.410555 3.345204 2.051305 45 H 3.616820 3.890682 6.707078 2.569367 2.057912 46 H 4.228600 4.806404 5.409347 2.565157 5.211531 47 H 3.545148 4.580036 6.402170 3.902078 5.931279 48 H 4.652500 3.727460 4.679813 3.271678 5.181125 6 7 8 9 10 6 N 0.000000 7 N 2.258922 0.000000 8 N 4.851439 6.689289 0.000000 9 N 9.807471 12.012099 7.605853 0.000000 10 C 1.318964 1.355865 6.153474 10.863160 0.000000 11 C 2.201289 1.318573 5.761935 11.720672 2.083097 12 C 2.440499 3.587081 3.290767 9.910908 3.468274 13 C 3.197519 4.420404 2.954411 9.959100 4.224162 14 C 4.643102 5.819116 2.462582 10.006053 5.715417 15 C 5.689531 6.890303 3.129902 10.281229 6.726545 16 C 4.970966 6.462776 1.301623 8.864890 6.188561 17 C 6.457881 8.090775 2.300914 7.744315 7.709856 18 C 5.738627 7.614665 1.376254 6.843393 7.042712 19 C 8.882908 11.095507 6.464098 1.159404 9.993006 20 C 6.219509 8.287440 2.455364 5.377460 7.514560 21 C 7.223034 9.247567 3.729118 4.819304 8.475378 22 C 7.966884 10.073817 4.867103 3.501185 9.175105 23 C 7.830876 10.036160 5.069944 2.586376 9.011502 24 C 6.916554 9.160809 4.227908 3.501617 8.114445 25 C 6.053154 8.250623 2.848668 4.820551 7.322252 26 C 3.620497 4.167447 4.410406 11.308411 4.259070 27 C 3.999381 4.545552 5.167448 11.520917 4.470335 28 C 4.961956 4.965406 6.510222 12.844946 5.125252 29 C 5.549464 5.071218 7.178897 13.905618 5.573467 30 C 5.279627 4.725516 6.658988 13.738307 5.399568 31 C 4.366265 4.260912 5.337094 12.501997 4.762883 32 H 2.094598 2.144805 6.884290 10.891842 1.077449 33 H 3.224345 2.146787 6.090659 12.467973 3.140589 34 H 3.498722 5.419347 1.961359 8.141647 4.746520 35 H 5.063971 5.868411 3.315048 10.913657 6.007145 36 H 7.343926 8.945732 3.340673 7.706014 8.573910 37 H 7.614778 9.500249 4.075419 5.620008 8.846593 38 H 8.833717 10.890285 5.825062 3.482958 10.009281 39 H 7.098691 9.357092 4.861165 3.484217 8.231792 40 H 5.516600 7.701470 2.491568 5.632090 6.780281 41 H 3.952415 4.920413 4.918865 10.744777 4.542192 42 H 6.460778 5.757140 8.247345 14.913135 6.339200 43 H 6.035159 5.194200 7.414296 14.628730 6.058141 44 H 3.284083 3.898938 3.765775 10.635958 4.107138 45 H 2.619737 4.195113 2.697263 8.932619 3.815321 46 H 5.619133 7.074051 2.920932 9.524330 6.708926 47 H 6.650448 7.842916 3.438103 10.478124 7.718109 48 H 5.879518 6.798582 4.130371 11.221971 6.762356 11 12 13 14 15 11 C 0.000000 12 C 2.505402 0.000000 13 C 3.440313 1.547806 0.000000 14 C 4.697192 2.528936 1.560411 0.000000 15 C 5.868542 3.896661 2.549760 1.529074 0.000000 16 C 5.365152 2.891421 2.503855 1.499702 2.477836 17 C 7.048094 4.640038 4.770557 3.904340 4.685186 18 C 6.700696 4.262116 4.237482 3.656092 4.324825 19 C 10.730482 8.836774 8.879694 8.879368 9.186092 20 C 7.543252 5.242528 5.248931 4.911756 5.435036 21 C 8.525457 6.306544 6.506261 6.130125 6.723572 22 C 9.480563 7.378611 7.565282 7.319980 7.826504 23 C 9.563767 7.549221 7.583667 7.506468 7.863884 24 C 8.702934 6.690649 6.541739 6.556275 6.801776 25 C 7.657313 5.490823 5.288115 5.198413 5.502091 26 C 3.291783 2.527663 1.517044 2.516639 3.005102 27 C 4.025093 3.635767 2.525813 3.555312 3.568376 28 C 4.606293 4.771177 3.793718 4.696726 4.573104 29 C 4.617903 5.106206 4.334477 5.073272 5.082893 30 C 3.984948 4.384165 3.832404 4.407638 4.704524 31 C 3.268921 3.082211 2.547362 3.134838 3.709687 32 H 3.123334 4.454358 5.118945 6.635985 7.563024 33 H 1.077213 2.824347 3.704597 4.711418 5.901856 34 H 4.706754 2.638147 1.919471 2.478192 3.005248 35 H 4.636435 2.754559 2.157861 1.089564 2.153860 36 H 7.910842 5.579251 5.819970 4.937513 5.691679 37 H 8.697584 6.483099 6.811664 6.306181 7.009581 38 H 10.304194 8.249736 8.531456 8.252448 8.803342 39 H 9.010127 7.137330 6.871554 7.023257 7.135954 40 H 7.119573 4.987650 4.555463 4.564515 4.728514 41 H 4.532886 3.894179 2.721862 3.780120 3.653716 42 H 5.441286 6.153214 5.413838 6.116619 6.039307 43 H 4.440167 5.042411 4.676690 5.096350 5.456084 44 H 2.638349 1.086262 2.183065 2.664091 4.134820 45 H 3.271951 1.087384 2.157101 2.845717 4.211879 46 H 6.183577 4.173451 2.770696 2.157680 1.088388 47 H 6.754598 4.686025 3.498338 2.163430 1.088286 48 H 5.821808 4.236937 2.805972 2.165665 1.088549 16 17 18 19 20 16 C 0.000000 17 C 2.424153 0.000000 18 C 2.222850 1.367383 0.000000 19 C 7.715185 6.598138 5.683993 0.000000 20 C 3.586265 2.530884 1.466010 4.218058 0.000000 21 C 4.713945 3.015463 2.496361 3.708329 1.398913 22 C 5.964282 4.392649 3.763769 2.446746 2.417037 23 C 6.305089 5.195434 4.257027 1.426972 2.791087 24 C 5.520496 4.938171 3.753225 2.446506 2.417592 25 C 4.139992 3.761091 2.478961 3.709003 1.398389 26 C 3.835532 6.191035 5.722204 10.256420 6.734028 27 C 4.828526 7.187313 6.529553 10.531124 7.361693 28 C 6.072186 8.466727 7.874393 11.873773 8.738009 29 C 6.523478 8.911429 8.507493 12.896119 9.516972 30 C 5.829660 8.134654 7.910363 12.680785 9.046713 31 C 4.500481 6.781237 6.560018 11.425508 7.714498 32 H 7.058613 8.495039 7.730111 10.104594 8.037152 33 H 5.474134 7.176901 7.015652 11.440588 8.009867 34 H 2.470084 4.212829 3.202542 7.086526 3.801657 35 H 2.117867 4.260939 4.327193 9.773422 5.691357 36 H 3.478598 1.076137 2.207510 6.599091 2.934558 37 H 4.825255 2.719209 2.721974 4.570566 2.155822 38 H 6.851180 5.050744 4.634564 2.667601 3.396563 39 H 6.156870 5.875841 4.619261 2.667701 3.397237 40 H 3.755591 4.032099 2.676826 4.580268 2.144523 41 H 4.848040 7.101713 6.267445 9.797099 6.918381 42 H 7.580744 9.971395 9.579562 13.918153 10.585391 43 H 6.475122 8.684303 8.601642 13.554152 9.808943 44 H 3.044315 4.658996 4.599274 9.537599 5.745066 45 H 2.630041 3.923310 3.452869 7.856001 4.314285 46 H 2.745528 4.784917 4.139155 8.465717 5.010542 47 H 2.698540 4.529491 4.393788 9.374232 5.556329 48 H 3.428063 5.715662 5.374029 10.144636 6.472264 21 22 23 24 25 21 C 0.000000 22 C 1.381014 0.000000 23 C 2.404283 1.398831 0.000000 24 C 2.783002 2.421905 1.397558 0.000000 25 C 2.409468 2.782744 2.404103 1.382235 0.000000 26 C 8.013177 9.051357 8.997998 7.884993 6.674996 27 C 8.703728 9.615581 9.366610 8.137736 7.046306 28 C 10.080932 10.997149 10.730044 9.482687 8.412210 29 C 10.818109 11.831213 11.691971 10.504103 9.356173 30 C 10.277891 11.385109 11.406437 10.316538 9.086235 31 C 8.922002 10.048779 10.125735 9.085583 7.827043 32 H 8.958466 9.523058 9.243450 8.352004 7.711186 33 H 8.972871 10.024136 10.214627 9.384663 8.257102 34 H 5.146587 6.024957 5.842505 4.703447 3.518666 35 H 6.802836 8.064246 8.377318 7.510708 6.139074 36 H 2.910783 4.235927 5.267657 5.289090 4.294229 37 H 1.080590 2.126008 3.378721 3.863466 3.393690 38 H 2.140032 1.080177 2.152220 3.400018 3.862903 39 H 3.863311 3.400326 2.151138 1.080320 2.141430 40 H 3.386690 3.862381 3.384000 2.136493 1.079671 41 H 8.282695 9.082749 8.701566 7.416338 6.422480 42 H 11.892683 12.897031 12.731901 11.524563 10.396409 43 H 10.989190 12.146702 12.252811 11.212787 9.952539 44 H 6.706252 7.876919 8.208571 7.450050 6.202329 45 H 5.306247 6.353248 6.569404 5.801926 4.636451 46 H 6.360551 7.334662 7.205930 6.052839 4.833773 47 H 6.747460 7.891127 8.037465 7.074953 5.774855 48 H 7.779199 8.865493 8.847533 7.729909 6.461106 26 27 28 29 30 26 C 0.000000 27 C 1.391075 0.000000 28 C 2.398631 1.382535 0.000000 29 C 2.817460 2.425173 1.382127 0.000000 30 C 2.437842 2.783513 2.376787 1.388011 0.000000 31 C 1.390070 2.373283 2.711168 2.385945 1.380362 32 H 5.138939 5.137708 5.713227 6.259968 6.255821 33 H 3.397809 4.311754 4.742420 4.454013 3.563497 34 H 3.181598 3.590900 4.972620 5.854519 5.614800 35 H 2.709677 3.937898 4.876558 4.949903 4.039287 36 H 7.233736 8.255819 9.528559 9.938152 9.112845 37 H 8.322875 9.150581 10.510282 11.132773 10.470167 38 H 10.031219 10.642281 12.024782 12.826807 12.332578 39 H 8.102008 8.172322 9.468757 10.584326 10.536934 40 H 5.847960 6.099020 7.446771 8.445814 8.272004 41 H 2.141480 1.078107 2.141935 3.396488 3.861528 42 H 3.896860 3.396479 2.140565 1.079638 2.158324 43 H 3.401018 3.862779 3.371052 2.159113 1.079830 44 H 2.898147 4.196907 5.175630 5.236230 4.262744 45 H 3.443875 4.433587 5.669309 6.124975 5.451926 46 H 3.359778 3.611116 4.716690 5.486047 5.325406 47 H 3.997142 4.611682 5.524117 5.915693 5.451393 48 H 2.665854 3.040046 3.797057 4.217556 3.952919 31 32 33 34 35 31 C 0.000000 32 H 5.718403 0.000000 33 H 2.937015 4.152816 0.000000 34 H 4.416364 5.389988 5.248798 0.000000 35 H 2.804684 7.005651 4.402443 3.488117 0.000000 36 H 7.762544 9.340405 8.009008 5.249046 5.201011 37 H 9.096011 9.402536 9.041494 5.693217 6.829487 38 H 10.981672 10.340789 10.825982 7.054330 8.936879 39 H 9.378884 8.361816 9.760559 4.965228 8.037053 40 H 7.069709 7.182282 7.733401 2.694767 5.583966 41 H 3.358202 5.064081 5.010064 3.153045 4.413303 42 H 3.376740 6.943482 5.227777 6.903804 5.947287 43 H 2.129345 6.934688 3.790323 6.532487 4.531075 44 H 2.971372 5.153521 2.540117 3.535208 2.452469 45 H 4.131210 4.683284 3.704274 2.397883 3.255770 46 H 4.353921 7.435754 6.393904 2.547001 3.053856 47 H 4.503552 8.579036 6.695844 3.832460 2.509203 48 H 3.202184 7.596084 5.780591 3.649413 2.477935 36 37 38 39 40 36 H 0.000000 37 H 2.265320 0.000000 38 H 4.687334 2.449412 0.000000 39 H 6.303964 4.943753 4.291765 0.000000 40 H 4.768225 4.285973 4.942550 2.466137 0.000000 41 H 8.174826 8.840417 10.133135 7.346974 5.423449 42 H 10.993608 12.210881 13.897411 11.565964 9.467032 43 H 9.609713 11.096880 13.060527 11.486915 9.184385 44 H 5.518004 6.714950 8.682921 7.989636 5.784348 45 H 4.818832 5.495110 7.201888 6.326629 4.282007 46 H 5.803408 6.802163 8.355733 6.276463 3.959661 47 H 5.433986 6.938100 8.816412 7.487181 5.120012 48 H 6.721039 8.072713 9.855028 7.982078 5.617143 41 42 43 44 45 41 H 0.000000 42 H 4.276865 0.000000 43 H 4.940871 2.517446 0.000000 44 H 4.656598 6.245707 4.714974 0.000000 45 H 4.478198 7.181872 6.118655 1.767117 0.000000 46 H 3.369890 6.437931 6.189346 4.650760 4.329597 47 H 4.719554 6.819444 6.078621 4.767510 4.904775 48 H 3.315915 5.106725 4.708546 4.428512 4.776771 46 47 48 46 H 0.000000 47 H 1.769649 0.000000 48 H 1.768887 1.767038 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388492 0.0704162 0.0657815 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7259743336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6861225348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-34893.chk" B after Tr= -0.006073 -0.000093 0.001288 Rot= 1.000000 0.000040 -0.000072 0.000146 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1272 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 1382. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975692 A.U. after 8 cycles NFock= 8 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 -0.000065622 0.000000954 -0.000020894 2 9 0.000058700 -0.000044443 -0.000001574 3 9 0.000080702 -0.000041133 -0.000049315 4 8 0.000009187 -0.000118206 0.000048237 5 7 0.000112933 0.000273216 -0.000022309 6 7 0.000035671 -0.000103591 0.000050169 7 7 0.000069386 0.000149065 -0.000059617 8 7 -0.000067195 0.000029304 -0.000031297 9 7 0.000010172 -0.000047273 0.000001515 10 6 -0.000145433 -0.000096242 0.000016648 11 6 0.000021841 -0.000089112 0.000054593 12 6 -0.000025676 -0.000137775 0.000004716 13 6 -0.000119404 0.000130991 -0.000065979 14 6 -0.000039073 -0.000049763 -0.000051054 15 6 0.000043358 0.000013313 0.000013606 16 6 0.000185259 0.000022232 -0.000013447 17 6 0.000020767 0.000048480 -0.000051508 18 6 0.000033039 -0.000069911 0.000040857 19 6 0.000004065 0.000046812 0.000022923 20 6 0.000025329 -0.000008895 -0.000017665 21 6 -0.000006527 0.000002276 -0.000085372 22 6 0.000101083 -0.000053898 0.000015783 23 6 -0.000055898 -0.000009345 -0.000014665 24 6 0.000031438 -0.000041543 0.000069051 25 6 -0.000094895 0.000069316 0.000029489 26 6 -0.000038638 -0.000037264 0.000014584 27 6 -0.000002989 0.000019661 -0.000051829 28 6 -0.000100197 0.000040225 0.000158821 29 6 -0.000006452 -0.000007014 -0.000031331 30 6 0.000022092 -0.000007877 -0.000036871 31 6 -0.000017758 0.000030567 0.000106255 32 1 -0.000006030 -0.000005688 -0.000012764 33 1 -0.000026176 -0.000032797 -0.000039292 34 1 0.000030634 0.000035802 0.000013284 35 1 0.000002018 0.000056615 0.000008427 36 1 0.000006825 0.000004460 -0.000018663 37 1 -0.000001906 0.000010165 -0.000002669 38 1 0.000014873 -0.000007889 -0.000019153 39 1 -0.000030127 -0.000000266 0.000014884 40 1 -0.000016618 -0.000001055 0.000009740 41 1 0.000014818 -0.000020541 -0.000025937 42 1 -0.000010714 0.000004330 0.000005741 43 1 0.000004944 0.000004127 0.000004774 44 1 0.000001398 0.000026514 0.000018476 45 1 0.000021704 0.000022282 -0.000007129 46 1 -0.000034805 -0.000013844 -0.000012542 47 1 -0.000042166 -0.000013077 -0.000008539 48 1 -0.000007938 0.000017735 0.000028839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273216 RMS 0.000056659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129893 RMS 0.000035305 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.88D-07 DEPred=-1.28D-06 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 3.5676D-01 5.6207D-02 Trust test= 6.15D-01 RLast= 1.87D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00380 0.00396 0.00774 0.00838 Eigenvalues --- 0.01078 0.01205 0.01387 0.01673 0.01765 Eigenvalues --- 0.01836 0.01838 0.01865 0.02069 0.02120 Eigenvalues --- 0.02127 0.02185 0.02191 0.02225 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02302 0.02315 0.02317 Eigenvalues --- 0.02329 0.02396 0.02491 0.02556 0.02629 Eigenvalues --- 0.03388 0.03807 0.04541 0.04986 0.05110 Eigenvalues --- 0.05463 0.05638 0.05697 0.05927 0.06415 Eigenvalues --- 0.07034 0.07106 0.08127 0.09645 0.12743 Eigenvalues --- 0.15796 0.15869 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16068 0.16112 0.16153 0.16984 Eigenvalues --- 0.18889 0.19488 0.20791 0.22002 0.22397 Eigenvalues --- 0.22438 0.22927 0.23425 0.23554 0.23804 Eigenvalues --- 0.24158 0.24559 0.24599 0.24993 0.25001 Eigenvalues --- 0.25004 0.25200 0.25379 0.26026 0.26703 Eigenvalues --- 0.28030 0.29125 0.29529 0.30104 0.31026 Eigenvalues --- 0.31147 0.33522 0.34848 0.34890 0.34976 Eigenvalues --- 0.35051 0.35106 0.35380 0.35504 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36225 0.36309 0.36411 0.36484 0.37837 Eigenvalues --- 0.39108 0.40114 0.41283 0.42161 0.42919 Eigenvalues --- 0.43621 0.44129 0.45077 0.46096 0.46529 Eigenvalues --- 0.47285 0.47485 0.47505 0.47903 0.48113 Eigenvalues --- 0.48376 0.48878 0.49955 0.50208 0.53112 Eigenvalues --- 0.53261 0.53613 0.54581 0.56821 0.60186 Eigenvalues --- 0.64297 0.66672 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.90340189D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98411 0.05524 -0.13413 0.13050 -0.03986 RFO-DIIS coefs: -0.04320 -0.04506 0.05763 0.00319 0.03158 Iteration 1 RMS(Cart)= 0.00193702 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27115 -0.00000 0.00020 -0.00010 0.00010 3.27126 R2 3.23511 -0.00002 -0.00009 0.00004 -0.00005 3.23506 R3 2.56219 -0.00006 -0.00010 0.00002 -0.00008 2.56211 R4 2.53965 0.00010 0.00006 0.00006 0.00012 2.53977 R5 2.65482 0.00009 0.00004 0.00011 0.00015 2.65496 R6 1.83804 -0.00001 -0.00002 -0.00001 -0.00003 1.83801 R7 2.54862 -0.00005 0.00015 -0.00017 -0.00003 2.54859 R8 2.53731 -0.00006 -0.00013 0.00004 -0.00009 2.53721 R9 2.72548 0.00009 0.00010 0.00009 0.00019 2.72567 R10 2.49248 -0.00002 -0.00002 -0.00002 -0.00004 2.49244 R11 2.56221 0.00005 0.00009 0.00002 0.00010 2.56232 R12 2.49174 0.00003 0.00019 -0.00012 0.00007 2.49181 R13 2.45971 -0.00001 -0.00003 0.00000 -0.00003 2.45968 R14 2.60074 0.00004 0.00006 0.00000 0.00006 2.60080 R15 2.19096 0.00003 0.00006 -0.00003 0.00002 2.19098 R16 2.03608 -0.00001 0.00005 -0.00006 -0.00001 2.03607 R17 2.03564 0.00003 0.00000 0.00005 0.00005 2.03569 R18 2.92493 0.00002 -0.00001 0.00009 0.00008 2.92501 R19 2.05274 0.00001 -0.00007 0.00009 0.00002 2.05276 R20 2.05486 -0.00001 -0.00007 0.00003 -0.00003 2.05482 R21 2.94875 -0.00006 0.00019 -0.00035 -0.00016 2.94859 R22 2.86680 -0.00011 0.00016 -0.00035 -0.00019 2.86660 R23 2.88953 -0.00000 -0.00001 0.00001 -0.00000 2.88953 R24 2.83403 -0.00008 0.00009 -0.00022 -0.00013 2.83390 R25 2.05898 0.00003 -0.00006 0.00012 0.00005 2.05903 R26 2.05675 -0.00002 0.00000 -0.00003 -0.00003 2.05673 R27 2.05656 0.00004 -0.00006 0.00013 0.00007 2.05663 R28 2.05706 -0.00002 0.00003 -0.00007 -0.00004 2.05702 R29 2.58398 0.00001 -0.00003 0.00002 -0.00002 2.58396 R30 2.03360 -0.00002 0.00004 -0.00006 -0.00002 2.03358 R31 2.77036 0.00003 -0.00006 0.00009 0.00003 2.77039 R32 2.69659 0.00003 -0.00012 0.00015 0.00002 2.69661 R33 2.64356 -0.00003 0.00009 -0.00013 -0.00004 2.64352 R34 2.64257 -0.00009 0.00014 -0.00025 -0.00010 2.64247 R35 2.60974 0.00008 -0.00004 0.00015 0.00011 2.60985 R36 2.04202 0.00000 -0.00002 0.00003 0.00001 2.04203 R37 2.64341 -0.00009 0.00014 -0.00025 -0.00011 2.64330 R38 2.04124 -0.00002 0.00000 -0.00004 -0.00004 2.04120 R39 2.64100 -0.00005 0.00011 -0.00015 -0.00004 2.64096 R40 2.61205 0.00008 -0.00007 0.00016 0.00009 2.61214 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04028 -0.00001 -0.00000 -0.00001 -0.00002 2.04027 R43 2.62875 -0.00000 0.00011 -0.00009 0.00001 2.62876 R44 2.62685 -0.00008 -0.00003 -0.00011 -0.00014 2.62671 R45 2.61261 -0.00008 0.00003 -0.00013 -0.00010 2.61251 R46 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R47 2.61184 0.00001 0.00007 -0.00003 0.00004 2.61188 R48 2.62296 -0.00001 -0.00006 0.00002 -0.00004 2.62293 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60851 0.00003 0.00005 -0.00001 0.00005 2.60855 R51 2.04058 -0.00000 -0.00001 0.00001 -0.00001 2.04058 A1 1.56225 -0.00004 0.00004 -0.00015 -0.00011 1.56214 A2 1.85438 0.00002 -0.00024 0.00036 0.00012 1.85450 A3 1.91554 0.00009 -0.00023 0.00038 0.00015 1.91569 A4 2.12792 -0.00006 0.00008 -0.00032 -0.00024 2.12769 A5 2.23719 -0.00003 0.00015 -0.00012 0.00003 2.23722 A6 1.78510 -0.00011 0.00050 -0.00070 -0.00020 1.78490 A7 1.78564 -0.00011 0.00033 -0.00054 -0.00020 1.78543 A8 1.95798 0.00000 -0.00014 0.00012 -0.00003 1.95795 A9 2.01118 0.00012 -0.00055 0.00077 0.00022 2.01140 A10 2.12128 -0.00005 0.00031 -0.00038 -0.00007 2.12122 A11 2.15069 -0.00007 0.00024 -0.00039 -0.00016 2.15053 A12 1.92730 0.00002 -0.00005 0.00008 0.00003 1.92733 A13 2.13921 -0.00004 -0.00021 -0.00002 -0.00023 2.13898 A14 2.21659 0.00002 0.00026 -0.00005 0.00021 2.21680 A15 1.97119 0.00003 -0.00031 0.00044 0.00013 1.97133 A16 1.87808 -0.00003 0.00026 -0.00034 -0.00008 1.87800 A17 1.88603 -0.00001 -0.00006 -0.00012 -0.00017 1.88586 A18 1.93255 -0.00001 0.00004 -0.00003 0.00001 1.93256 A19 1.89584 0.00002 0.00021 -0.00004 0.00017 1.89601 A20 1.89848 0.00000 -0.00015 0.00008 -0.00007 1.89841 A21 1.91349 -0.00000 0.00002 0.00014 0.00016 1.91365 A22 1.92800 -0.00001 0.00007 -0.00003 0.00004 1.92804 A23 1.86743 0.00004 0.00010 0.00013 0.00023 1.86766 A24 1.90072 0.00004 -0.00001 -0.00005 -0.00006 1.90067 A25 1.93937 -0.00003 -0.00021 0.00018 -0.00004 1.93933 A26 1.91490 -0.00004 0.00003 -0.00037 -0.00033 1.91456 A27 1.94141 0.00005 -0.00010 0.00036 0.00026 1.94167 A28 1.91635 -0.00002 0.00012 -0.00020 -0.00008 1.91627 A29 1.87988 -0.00003 0.00008 -0.00036 -0.00028 1.87960 A30 1.91613 -0.00002 0.00017 -0.00006 0.00012 1.91625 A31 1.91166 -0.00001 -0.00017 0.00019 0.00001 1.91167 A32 1.89760 0.00002 -0.00012 0.00006 -0.00006 1.89754 A33 1.91811 0.00005 0.00007 0.00014 0.00022 1.91833 A34 1.92617 0.00001 -0.00016 0.00015 -0.00001 1.92616 A35 1.92900 -0.00004 0.00005 -0.00022 -0.00017 1.92883 A36 1.89859 -0.00002 0.00003 -0.00004 -0.00001 1.89858 A37 1.89705 0.00000 0.00008 -0.00002 0.00007 1.89712 A38 1.89427 0.00000 -0.00007 -0.00002 -0.00009 1.89418 A39 1.98582 0.00003 -0.00000 0.00008 0.00007 1.98589 A40 2.15222 -0.00013 -0.00028 -0.00026 -0.00053 2.15169 A41 2.14512 0.00010 0.00027 0.00018 0.00046 2.14558 A42 1.92914 0.00007 -0.00010 0.00025 0.00015 1.92928 A43 2.10541 -0.00004 0.00013 -0.00013 -0.00000 2.10541 A44 2.24851 -0.00003 -0.00003 -0.00011 -0.00015 2.24836 A45 1.98954 -0.00006 0.00020 -0.00029 -0.00008 1.98946 A46 2.08525 0.00009 -0.00003 0.00026 0.00023 2.08548 A47 2.20837 -0.00003 -0.00018 0.00003 -0.00015 2.20822 A48 2.11560 0.00000 -0.00012 0.00009 -0.00003 2.11557 A49 2.09173 0.00005 -0.00004 0.00015 0.00011 2.09183 A50 2.07586 -0.00005 0.00016 -0.00024 -0.00008 2.07578 A51 2.10820 0.00003 -0.00009 0.00013 0.00005 2.10824 A52 2.09871 -0.00002 0.00005 -0.00015 -0.00010 2.09861 A53 2.07620 -0.00001 0.00004 0.00001 0.00005 2.07625 A54 2.08987 0.00001 -0.00011 0.00012 0.00001 2.08988 A55 2.09983 0.00001 -0.00009 0.00012 0.00003 2.09986 A56 2.09346 -0.00002 0.00020 -0.00024 -0.00004 2.09342 A57 2.09367 0.00001 -0.00012 0.00014 0.00002 2.09369 A58 2.09489 0.00002 -0.00011 0.00013 0.00002 2.09491 A59 2.09463 -0.00004 0.00023 -0.00027 -0.00004 2.09459 A60 2.08968 0.00002 -0.00016 0.00017 0.00001 2.08970 A61 2.09337 -0.00002 0.00019 -0.00022 -0.00003 2.09335 A62 2.10013 -0.00000 -0.00003 0.00005 0.00001 2.10014 A63 2.10813 0.00003 -0.00003 0.00008 0.00005 2.10817 A64 2.08220 -0.00002 0.00008 -0.00016 -0.00008 2.08212 A65 2.09284 -0.00000 -0.00005 0.00008 0.00003 2.09287 A66 2.10342 0.00009 0.00019 0.00013 0.00032 2.10374 A67 2.13500 -0.00012 -0.00005 -0.00031 -0.00036 2.13465 A68 2.04475 0.00003 -0.00014 0.00018 0.00004 2.04478 A69 2.08952 -0.00002 0.00007 -0.00014 -0.00007 2.08945 A70 2.09009 0.00004 0.00003 0.00015 0.00018 2.09027 A71 2.10358 -0.00002 -0.00010 -0.00001 -0.00011 2.10347 A72 2.06854 -0.00003 -0.00001 -0.00007 -0.00008 2.06845 A73 2.07463 0.00000 0.00003 -0.00003 0.00000 2.07464 A74 2.14002 0.00003 -0.00002 0.00010 0.00008 2.14010 A75 2.06274 -0.00002 -0.00001 -0.00004 -0.00005 2.06269 A76 2.09979 0.00002 0.00002 0.00004 0.00007 2.09986 A77 2.12065 -0.00000 -0.00002 -0.00000 -0.00002 2.12063 A78 2.07784 -0.00001 -0.00002 -0.00001 -0.00003 2.07781 A79 2.12171 0.00001 -0.00002 0.00004 0.00002 2.12173 A80 2.08363 0.00000 0.00004 -0.00003 0.00001 2.08364 A81 2.07396 -0.00005 -0.00008 -0.00010 -0.00018 2.07378 A82 2.05753 0.00006 -0.00005 0.00020 0.00015 2.05768 A83 2.15151 -0.00001 0.00012 -0.00009 0.00003 2.15154 A84 3.14119 0.00003 0.00144 -0.00088 0.00056 3.14175 A85 3.14071 0.00005 -0.00030 0.00175 0.00145 3.14215 D1 0.00029 0.00001 0.00029 -0.00030 -0.00001 0.00028 D2 3.13475 -0.00002 0.00001 -0.00093 -0.00092 3.13384 D3 0.00561 -0.00001 -0.00021 0.00020 -0.00001 0.00560 D4 -3.12068 0.00000 0.00013 0.00018 0.00032 -3.12036 D5 1.24760 -0.00001 -0.00142 -0.00024 -0.00166 1.24594 D6 -0.84714 -0.00005 -0.00146 -0.00025 -0.00172 -0.84886 D7 -2.93072 -0.00002 -0.00161 0.00013 -0.00148 -2.93219 D8 0.00615 0.00001 -0.00001 0.00024 0.00023 0.00638 D9 3.07710 -0.00001 -0.00006 -0.00042 -0.00048 3.07662 D10 -0.00782 -0.00001 0.00001 -0.00031 -0.00029 -0.00812 D11 -3.13627 -0.00003 0.00028 -0.00120 -0.00092 -3.13719 D12 -3.07313 0.00001 0.00007 0.00042 0.00049 -3.07264 D13 0.08161 -0.00001 0.00034 -0.00048 -0.00014 0.08147 D14 -1.34571 -0.00003 -0.00186 0.00009 -0.00177 -1.34748 D15 2.79918 -0.00002 -0.00189 0.00009 -0.00181 2.79737 D16 0.75190 0.00001 -0.00182 0.00023 -0.00159 0.75031 D17 1.71127 -0.00005 -0.00194 -0.00069 -0.00262 1.70865 D18 -0.42702 -0.00003 -0.00197 -0.00069 -0.00266 -0.42968 D19 -2.47430 -0.00001 -0.00190 -0.00054 -0.00244 -2.47674 D20 -0.00272 -0.00000 0.00001 -0.00011 -0.00011 -0.00283 D21 3.13053 0.00000 -0.00005 0.00012 0.00008 3.13060 D22 -0.00175 -0.00000 -0.00000 -0.00006 -0.00006 -0.00181 D23 -3.13484 -0.00001 0.00005 -0.00030 -0.00025 -3.13508 D24 0.00565 0.00001 -0.00000 0.00021 0.00021 0.00585 D25 3.13336 0.00003 -0.00029 0.00116 0.00087 3.13423 D26 -0.00613 -0.00000 -0.00028 0.00031 0.00003 -0.00610 D27 -3.14063 0.00002 -0.00000 0.00094 0.00093 -3.13969 D28 0.01070 -0.00001 0.00012 -0.00015 -0.00003 0.01066 D29 -3.13855 -0.00000 -0.00002 -0.00015 -0.00017 -3.13872 D30 1.24913 0.00004 0.00114 0.00020 0.00134 1.25047 D31 -2.92275 0.00004 0.00123 0.00022 0.00145 -2.92129 D32 -0.81151 0.00000 0.00113 -0.00016 0.00098 -0.81053 D33 -2.92651 0.00001 0.00129 0.00004 0.00133 -2.92517 D34 -0.81520 0.00002 0.00139 0.00006 0.00145 -0.81375 D35 1.29604 -0.00003 0.00129 -0.00032 0.00097 1.29701 D36 -0.84286 0.00002 0.00126 0.00009 0.00135 -0.84150 D37 1.26845 0.00003 0.00136 0.00011 0.00147 1.26992 D38 -2.90350 -0.00002 0.00126 -0.00026 0.00099 -2.90250 D39 -0.97947 -0.00001 -0.00114 0.00013 -0.00101 -0.98047 D40 1.14506 -0.00002 -0.00089 0.00016 -0.00073 1.14433 D41 -3.07451 -0.00002 -0.00092 -0.00008 -0.00100 -3.07551 D42 -3.08187 -0.00003 -0.00119 0.00000 -0.00119 -3.08306 D43 -0.95734 -0.00003 -0.00095 0.00003 -0.00092 -0.95826 D44 1.10628 -0.00004 -0.00098 -0.00021 -0.00119 1.10508 D45 1.07516 0.00000 -0.00095 0.00004 -0.00090 1.07425 D46 -3.08350 -0.00000 -0.00070 0.00008 -0.00063 -3.08413 D47 -1.01989 -0.00000 -0.00073 -0.00017 -0.00090 -1.02079 D48 0.08585 -0.00000 0.00038 -0.00028 0.00011 0.08596 D49 -3.06251 0.00000 0.00012 -0.00000 0.00011 -3.06239 D50 2.17416 0.00001 0.00035 0.00008 0.00042 2.17458 D51 -0.97420 0.00001 0.00008 0.00035 0.00043 -0.97377 D52 -2.00615 0.00001 0.00022 -0.00011 0.00011 -2.00604 D53 1.12868 0.00002 -0.00005 0.00016 0.00012 1.12879 D54 1.01893 0.00001 0.00050 0.00042 0.00092 1.01985 D55 3.11283 0.00002 0.00048 0.00056 0.00104 3.11387 D56 -1.07485 -0.00000 0.00032 0.00049 0.00081 -1.07404 D57 -1.10572 0.00001 0.00029 0.00047 0.00076 -1.10496 D58 0.98818 0.00002 0.00027 0.00061 0.00088 0.98905 D59 3.08368 0.00000 0.00011 0.00054 0.00065 3.08433 D60 3.09505 -0.00000 0.00043 0.00032 0.00075 3.09580 D61 -1.09424 0.00001 0.00041 0.00046 0.00087 -1.09337 D62 1.00127 -0.00001 0.00025 0.00039 0.00064 1.00191 D63 2.29344 -0.00001 0.00130 0.00056 0.00185 2.29530 D64 -0.85592 -0.00003 0.00100 -0.00013 0.00086 -0.85506 D65 -1.85018 0.00003 0.00138 0.00084 0.00221 -1.84796 D66 1.28365 0.00001 0.00108 0.00015 0.00122 1.28487 D67 0.24083 0.00003 0.00120 0.00107 0.00227 0.24310 D68 -2.90853 0.00000 0.00090 0.00038 0.00128 -2.90726 D69 -0.01029 0.00001 0.00010 -0.00007 0.00002 -0.01027 D70 3.13960 0.00001 0.00025 -0.00008 0.00017 3.13977 D71 3.11440 -0.00000 -0.00028 -0.00005 -0.00033 3.11407 D72 -0.01890 -0.00001 -0.00013 -0.00006 -0.00019 -0.01909 D73 2.94742 0.00001 -0.00202 0.00054 -0.00147 2.94595 D74 -0.19276 0.00000 -0.00209 0.00041 -0.00168 -0.19444 D75 -0.20287 0.00001 -0.00218 0.00055 -0.00163 -0.20450 D76 2.94013 0.00001 -0.00225 0.00042 -0.00183 2.93830 D77 3.13815 -0.00001 -0.00022 -0.00018 -0.00040 3.13775 D78 -0.01715 -0.00001 -0.00023 -0.00028 -0.00052 -0.01767 D79 -0.00484 -0.00000 -0.00015 -0.00005 -0.00020 -0.00503 D80 3.12305 -0.00000 -0.00016 -0.00015 -0.00032 3.12273 D81 -3.14101 0.00001 0.00017 0.00030 0.00047 -3.14054 D82 -0.00606 0.00000 0.00011 0.00009 0.00021 -0.00585 D83 0.00195 0.00001 0.00010 0.00017 0.00027 0.00223 D84 3.13691 -0.00000 0.00004 -0.00003 0.00001 3.13692 D85 0.00459 -0.00000 0.00009 -0.00009 0.00000 0.00459 D86 3.13879 0.00000 0.00007 -0.00005 0.00002 3.13882 D87 -3.12347 -0.00000 0.00010 0.00001 0.00012 -3.12335 D88 0.01074 0.00000 0.00009 0.00005 0.00014 0.01088 D89 3.13772 0.00000 0.00004 0.00002 0.00006 3.13778 D90 -0.00144 0.00000 0.00002 0.00011 0.00013 -0.00131 D91 0.00349 -0.00000 0.00006 -0.00002 0.00004 0.00352 D92 -3.13567 0.00000 0.00004 0.00007 0.00011 -3.13556 D93 -3.14055 0.00000 -0.00009 0.00010 0.00001 -3.14054 D94 0.00354 0.00000 0.00000 0.00007 0.00007 0.00362 D95 -0.00140 0.00000 -0.00006 0.00001 -0.00006 -0.00146 D96 -3.14049 0.00000 0.00003 -0.00002 0.00000 -3.14048 D97 0.00112 -0.00000 0.00000 -0.00015 -0.00015 0.00097 D98 -3.13380 0.00000 0.00006 0.00006 0.00012 -3.13368 D99 3.14020 -0.00000 -0.00009 -0.00012 -0.00020 3.13999 D100 0.00528 0.00000 -0.00003 0.00009 0.00006 0.00534 D101 3.13372 0.00000 -0.00017 0.00020 0.00003 3.13376 D102 -0.00930 0.00001 0.00008 0.00004 0.00011 -0.00918 D103 -0.00144 -0.00000 0.00008 -0.00005 0.00003 -0.00141 D104 3.13872 0.00000 0.00033 -0.00022 0.00011 3.13883 D105 0.02861 -0.00001 0.00035 -0.00040 -0.00005 0.02856 D106 -3.13422 0.00000 0.00009 0.00007 0.00016 -3.13406 D107 -3.11953 0.00000 0.00010 -0.00014 -0.00004 -3.11957 D108 0.00082 0.00001 -0.00017 0.00033 0.00017 0.00099 D109 3.14145 -0.00000 -0.00007 -0.00002 -0.00009 3.14136 D110 -0.00094 -0.00001 0.00004 -0.00029 -0.00025 -0.00118 D111 0.00130 -0.00000 -0.00031 0.00014 -0.00017 0.00113 D112 -3.14109 -0.00001 -0.00020 -0.00013 -0.00033 -3.14142 D113 -3.13847 0.00000 0.00001 0.00009 0.00010 -3.13837 D114 -0.00104 -0.00000 0.00015 -0.00013 0.00002 -0.00102 D115 0.00392 0.00001 -0.00010 0.00036 0.00026 0.00418 D116 3.14135 0.00001 0.00004 0.00014 0.00018 3.14153 D117 -0.00443 -0.00000 0.00002 -0.00008 -0.00006 -0.00448 D118 3.13444 -0.00001 0.00008 -0.00018 -0.00010 3.13435 D119 3.14138 0.00000 -0.00012 0.00014 0.00002 3.14141 D120 -0.00293 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12271 0.00000 -0.00015 0.00020 0.00005 3.12276 D122 0.00217 -0.00001 0.00011 -0.00027 -0.00016 0.00202 D123 -0.01622 0.00000 -0.00021 0.00030 0.00009 -0.01613 D124 -3.13676 -0.00000 0.00005 -0.00017 -0.00012 -3.13688 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.010226 0.000006 NO RMS Displacement 0.001937 0.000004 NO Predicted change in Energy=-9.271461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900395 8.108554 6.708877 2 9 0 -1.698383 11.028985 3.031879 3 9 0 2.324167 9.169806 -0.072452 4 8 0 1.178580 8.317389 4.494717 5 7 0 1.076540 11.289156 4.980417 6 7 0 2.362498 11.075321 5.326054 7 7 0 2.152827 13.029244 4.211694 8 7 0 -0.480576 7.325197 6.511566 9 7 0 3.575094 4.007388 12.025153 10 6 0 2.963804 12.145997 4.844709 11 6 0 0.972495 12.450525 4.314785 12 6 0 0.045098 10.315068 5.240601 13 6 0 0.064090 9.134098 4.240207 14 6 0 -1.256971 8.318517 4.395917 15 6 0 -1.258839 7.088016 3.488212 16 6 0 -1.427475 7.895880 5.824628 17 6 0 -2.168621 7.379637 8.074109 18 6 0 -0.876504 7.029201 7.796008 19 6 0 2.819265 4.519600 11.310583 20 6 0 0.069284 6.384968 8.712349 21 6 0 -0.205394 6.277001 10.079752 22 6 0 0.689802 5.664325 10.934512 23 6 0 1.888861 5.149414 10.430828 24 6 0 2.176633 5.254487 9.067286 25 6 0 1.271518 5.866889 8.220857 26 6 0 0.193811 9.629495 2.812319 27 6 0 1.223238 9.171902 1.996234 28 6 0 1.320006 9.627612 0.694611 29 6 0 0.425917 10.532123 0.153499 30 6 0 -0.603340 10.998585 0.959456 31 6 0 -0.697385 10.541126 2.258437 32 1 0 4.024172 12.297202 4.961477 33 1 0 0.032308 12.824672 3.945311 34 1 0 0.992177 7.854909 5.329809 35 1 0 -2.084347 8.973184 4.123759 36 1 0 -2.724752 7.238876 8.984574 37 1 0 -1.120041 6.685471 10.485043 38 1 0 0.470991 5.587496 11.989481 39 1 0 3.102563 4.855500 8.679349 40 1 0 1.487533 5.943149 7.165777 41 1 0 1.939908 8.465867 2.383844 42 1 0 0.536759 10.863182 -0.868129 43 1 0 -1.328288 11.710992 0.594831 44 1 0 -0.910085 10.831343 5.207851 45 1 0 0.196880 9.923303 6.243520 46 1 0 -0.407515 6.452218 3.723934 47 1 0 -2.173486 6.515202 3.628732 48 1 0 -1.193781 7.384939 2.442987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847068 0.000000 3 F 8.626049 5.410575 0.000000 4 O 4.645875 4.215396 4.785187 0.000000 5 N 5.377715 3.400690 5.619582 3.012925 0.000000 6 N 6.197738 4.664348 5.725061 3.114318 1.348658 7 N 7.482257 4.497202 5.768754 4.819838 2.185689 8 N 2.551099 5.225833 7.390430 2.793729 4.525704 9 N 9.328146 12.569462 13.212396 9.001491 10.435287 10 C 7.359681 5.125433 5.783192 4.238840 2.077104 11 C 6.291556 3.286368 5.642515 4.142181 1.342636 12 C 3.962383 2.903077 5.893582 2.414922 1.442364 13 C 3.991773 2.856041 4.869112 1.404947 2.493439 14 C 2.845121 3.066282 5.789263 2.437554 3.822513 15 C 3.756180 3.991576 5.463525 2.909539 5.032916 16 C 1.731075 4.205851 7.104453 2.955986 4.300826 17 C 1.711921 6.242031 9.473980 4.989507 5.948641 18 C 2.538305 6.274606 8.760087 4.096500 5.467096 19 C 8.171341 11.459415 12.306219 7.973148 9.430535 20 C 3.975380 7.547138 9.487494 4.770032 6.244432 21 C 4.688328 8.630347 10.855148 6.105013 7.264177 22 C 6.059683 9.845538 11.666738 6.982020 8.199971 23 C 6.748808 10.108518 11.254863 6.765943 8.250047 24 C 6.283630 9.207970 9.944159 5.593377 7.370883 25 C 4.971520 7.898927 8.988676 4.460684 6.319766 26 C 5.202936 2.363721 3.615471 2.349863 2.869553 27 C 6.351698 3.613473 2.343397 2.640948 3.661917 28 C 7.502714 4.066612 1.343991 4.022125 4.603058 29 C 7.740221 3.611730 2.347405 4.931300 4.929051 30 C 6.832612 2.344137 3.602716 4.781435 4.367443 31 C 5.529655 1.355808 4.055038 3.669496 3.333997 32 H 8.279361 6.170848 6.165311 4.914690 3.115294 33 H 6.203210 2.655964 5.895175 4.683096 2.125953 34 H 4.137425 4.753352 5.717304 0.972631 3.453005 35 H 2.845410 2.359553 6.089485 3.348785 4.011084 36 H 2.442537 7.131126 10.547502 6.046322 6.847471 37 H 4.410698 8.645823 11.379595 6.620485 7.504651 38 H 6.753277 10.703019 12.718389 8.007776 9.055528 39 H 7.106379 9.646498 9.788419 5.761730 7.692775 40 H 4.914433 7.287312 7.968891 3.587064 5.790035 41 H 6.500932 4.497408 2.583907 2.248877 3.931737 42 H 8.764305 4.498157 2.587557 5.971023 5.888830 43 H 7.268469 2.557598 4.499258 5.745437 5.019414 44 H 3.691612 2.322785 6.411138 3.345303 2.051340 45 H 3.619805 3.889627 6.707056 2.569242 2.057859 46 H 4.227031 4.805422 5.409243 2.566839 5.213170 47 H 3.543228 4.577794 6.401138 3.903095 5.931303 48 H 4.651233 3.725653 4.678583 3.272178 5.180330 6 7 8 9 10 6 N 0.000000 7 N 2.259109 0.000000 8 N 4.853033 6.690319 0.000000 9 N 9.813459 12.019437 7.606310 0.000000 10 C 1.318943 1.355919 6.154858 10.870575 0.000000 11 C 2.201354 1.318608 5.762486 11.726459 2.082995 12 C 2.440415 3.587188 3.291051 9.913518 3.468122 13 C 3.198451 4.419932 2.954294 9.960706 4.224369 14 C 4.643886 5.818214 2.462812 10.006993 5.715414 15 C 5.691252 6.889200 3.130913 10.282827 6.727107 16 C 4.972053 6.463091 1.301608 8.865246 6.189270 17 C 6.460721 8.093900 2.300870 7.744228 7.712911 18 C 5.741331 7.617392 1.376286 6.843518 7.045547 19 C 8.888234 11.101910 6.464588 1.159417 9.999518 20 C 6.222960 8.291167 2.455570 5.377570 7.518400 21 C 7.226035 9.251383 3.729128 4.819524 8.479069 22 C 7.970670 10.078628 4.867312 3.501406 9.179807 23 C 7.835779 10.041864 5.070392 2.586402 9.017340 24 C 6.921955 9.166470 4.228510 3.501418 8.120511 25 C 6.057878 8.255266 2.849240 4.820464 7.327305 26 C 3.621116 4.165848 4.410104 11.310061 4.258668 27 C 4.001077 4.544391 5.167352 11.523135 4.470863 28 C 4.963156 4.963322 6.510006 12.847316 5.125197 29 C 5.549841 5.068213 7.178517 13.907754 5.572513 30 C 5.279135 4.721979 6.658437 13.739934 5.397802 31 C 4.365607 4.257893 5.336508 12.503301 4.761167 32 H 2.094534 2.144759 6.885954 10.900376 1.077441 33 H 3.224355 2.146954 6.090397 12.473158 3.140571 34 H 3.499835 5.419505 1.961159 8.142635 4.747217 35 H 5.063489 5.866260 3.315051 10.914230 6.005859 36 H 7.347325 8.949834 3.340591 7.705562 8.577762 37 H 7.616694 9.503159 4.075131 5.620352 8.849210 38 H 8.837153 10.895051 5.825172 3.483313 10.013781 39 H 7.104819 9.363334 4.861848 3.483817 8.238632 40 H 5.521715 7.705970 2.492288 5.631928 6.785430 41 H 3.955305 4.920445 4.919142 10.747404 4.543960 42 H 6.461133 5.753965 8.246952 14.915432 6.338192 43 H 6.034108 5.190150 7.413607 14.630138 6.055803 44 H 3.283793 3.899299 3.765264 10.637612 4.106970 45 H 2.618929 4.195344 2.698323 8.935192 3.814827 46 H 5.622530 7.074640 2.922041 9.526206 6.711263 47 H 6.652123 7.841529 3.439879 10.480228 7.718562 48 H 5.880316 6.796050 4.131049 11.223543 6.761764 11 12 13 14 15 11 C 0.000000 12 C 2.505469 0.000000 13 C 3.439397 1.547850 0.000000 14 C 4.695806 2.528852 1.560327 0.000000 15 C 5.866735 3.896792 2.549919 1.529073 0.000000 16 C 5.365098 2.891718 2.503665 1.499635 2.477886 17 C 7.050747 4.641776 4.770947 3.904062 4.684357 18 C 6.702870 4.263376 4.237809 3.656187 4.325129 19 C 10.735517 8.839013 8.881148 8.880320 9.187882 20 C 7.546214 5.243979 5.249552 4.912143 5.435972 21 C 8.528462 6.307624 6.506605 6.130219 6.724276 22 C 9.484366 7.380087 7.566013 7.320374 7.827610 23 C 9.568278 7.551285 7.584938 7.507305 7.865501 24 C 8.707420 6.693014 6.543310 6.557408 6.803702 25 C 7.661010 5.492935 5.289433 5.199413 5.503797 26 C 3.289675 2.527584 1.516942 2.516191 3.004353 27 C 4.023421 3.636036 2.525959 3.555023 3.567813 28 C 4.603831 4.771164 3.793697 4.696191 4.572111 29 C 4.614684 5.105951 4.334348 5.072502 5.081396 30 C 3.981158 4.383591 3.832115 4.406730 4.702854 31 C 3.265405 3.081507 2.546956 3.133999 3.708308 32 H 3.123212 4.454189 5.119346 6.636284 7.564148 33 H 1.077241 2.824190 3.702474 4.708580 5.897900 34 H 4.706416 2.637669 1.919609 2.479063 3.007769 35 H 4.633862 2.753639 2.157599 1.089591 2.153889 36 H 7.914408 5.581431 5.820526 4.937183 5.690488 37 H 8.699808 6.483495 6.811455 6.305795 7.009776 38 H 10.307940 8.250982 8.532010 8.252668 8.804285 39 H 9.015044 7.140025 6.873477 7.024657 7.138197 40 H 7.123157 4.990051 4.557116 4.565830 4.730514 41 H 4.532319 3.894985 2.722372 3.780236 3.653776 42 H 5.438026 6.152946 5.413710 6.115797 6.037695 43 H 4.436054 5.041624 4.676310 5.095315 5.454208 44 H 2.638830 1.086272 2.183116 2.663431 4.134161 45 H 3.272377 1.087366 2.157253 2.846517 4.213038 46 H 6.183302 4.174536 2.771539 2.157826 1.088374 47 H 6.752476 4.686067 3.498466 2.163451 1.088321 48 H 5.818638 4.236404 2.805672 2.165525 1.088527 16 17 18 19 20 16 C 0.000000 17 C 2.424040 0.000000 18 C 2.222845 1.367374 0.000000 19 C 7.715555 6.597998 5.684105 0.000000 20 C 3.586374 2.530797 1.466026 4.218153 0.000000 21 C 4.713845 3.015405 2.496334 3.708365 1.398891 22 C 5.964362 4.392582 3.763829 2.446720 2.417101 23 C 6.305414 5.195303 4.257126 1.426985 2.791169 24 C 5.520995 4.938005 3.753319 2.446511 2.417620 25 C 4.140445 3.760917 2.479005 3.709059 1.398334 26 C 3.835100 6.191073 5.722260 10.257901 6.734450 27 C 4.828158 7.187315 6.529737 10.533201 7.362392 28 C 6.071624 8.466458 7.874404 11.875960 8.738602 29 C 6.522770 8.910996 8.507332 12.898026 9.517352 30 C 5.828883 8.134199 7.910061 12.682165 9.046836 31 C 4.499786 6.780973 6.559755 11.426590 7.714559 32 H 7.059542 8.498330 7.733242 10.112075 8.041436 33 H 5.473188 7.179099 7.017213 11.445025 8.012228 34 H 2.470069 4.212803 3.202483 7.087468 3.801846 35 H 2.117786 4.260488 4.327050 9.773958 5.691410 36 H 3.478483 1.076124 2.207414 6.598553 2.934263 37 H 4.824840 2.719189 2.721833 4.570629 2.155746 38 H 6.851148 5.050688 4.634595 2.667527 3.396604 39 H 6.157482 5.875624 4.619333 2.667673 3.397225 40 H 3.756210 4.031876 2.676821 4.580330 2.144416 41 H 4.848004 7.102043 6.267990 9.799641 6.919490 42 H 7.579980 9.970847 9.579352 13.920198 10.585769 43 H 6.474233 8.683686 8.601176 13.555282 9.808866 44 H 3.043854 4.659788 4.599561 9.538842 5.745513 45 H 2.631434 3.926435 3.455169 7.858247 4.316389 46 H 2.745432 4.783893 4.139402 8.467843 5.011601 47 H 2.699030 4.528648 4.394604 9.376611 5.557890 48 H 3.427998 5.714882 5.374202 10.146377 6.473034 21 22 23 24 25 21 C 0.000000 22 C 1.381073 0.000000 23 C 2.404290 1.398775 0.000000 24 C 2.782925 2.421810 1.397534 0.000000 25 C 2.409347 2.782687 2.404133 1.382285 0.000000 26 C 8.013374 9.051994 8.999223 7.886501 6.676147 27 C 8.704293 9.616676 9.368343 8.139710 7.047792 28 C 10.081385 10.998199 10.731812 9.484710 8.413666 29 C 10.818277 11.831962 11.693470 10.505904 9.357441 30 C 10.277720 11.385442 11.407488 10.317937 9.087208 31 C 8.921759 10.048968 10.126560 9.086746 7.827868 32 H 8.962633 9.528391 9.250094 8.358882 7.716838 33 H 8.975514 10.027551 10.218528 9.388314 8.259944 34 H 5.146448 6.025179 5.843299 4.704664 3.519718 35 H 6.802479 8.064168 8.377751 7.511532 6.139797 36 H 2.910632 4.235640 5.267155 5.288498 4.293691 37 H 1.080596 2.126098 3.378743 3.863394 3.393549 38 H 2.140088 1.080158 2.152131 3.399902 3.862827 39 H 3.863207 3.400202 2.151078 1.080293 2.141459 40 H 3.386549 3.862315 3.384027 2.136551 1.079663 41 H 8.283746 9.084345 8.703759 7.418719 6.424340 42 H 11.892853 12.897824 12.733490 11.526453 10.397715 43 H 10.988762 12.146764 12.253620 11.213983 9.953331 44 H 6.706269 7.877332 8.209623 7.451469 6.203499 45 H 5.307920 6.355098 6.571634 5.804387 4.638879 46 H 6.361445 7.336029 7.207848 6.055063 4.835709 47 H 6.748762 7.892834 8.039686 7.077486 5.777195 48 H 7.779757 8.866475 8.849060 7.731743 6.462658 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398542 1.382483 0.000000 29 C 2.817433 2.425199 1.382149 0.000000 30 C 2.437818 2.783535 2.376756 1.387993 0.000000 31 C 1.389995 2.373250 2.711074 2.385928 1.380386 32 H 5.138795 5.138618 5.713613 6.259360 6.254315 33 H 3.393952 4.308126 4.737764 4.448432 3.557243 34 H 3.181871 3.591738 4.973430 5.855109 5.615012 35 H 2.709358 3.937762 4.876161 4.949210 4.038372 36 H 7.233934 8.255914 9.528359 9.937811 9.112537 37 H 8.322511 9.150584 10.510119 11.132274 10.469325 38 H 10.031694 10.643253 12.025700 12.827386 12.332702 39 H 8.103944 8.174791 9.471357 10.586717 10.538879 40 H 5.849399 6.100728 7.448445 8.447352 8.273307 41 H 2.141606 1.078120 2.141831 3.396471 3.861561 42 H 3.896831 3.396507 2.140622 1.079635 2.158293 43 H 3.400980 3.862796 3.371037 2.159107 1.079826 44 H 2.898551 4.197535 5.176061 5.236498 4.262737 45 H 3.443759 4.433673 5.669148 6.124661 5.451414 46 H 3.359721 3.611230 4.716381 5.485274 5.324485 47 H 3.996179 4.610948 5.522739 5.913526 5.448956 48 H 2.664554 3.038882 3.795461 4.215441 3.950687 31 32 33 34 35 31 C 0.000000 32 H 5.716934 0.000000 33 H 2.931310 4.152806 0.000000 34 H 4.416300 5.390977 5.247545 0.000000 35 H 2.803842 7.004632 4.398413 3.488566 0.000000 36 H 7.762474 9.344515 8.012283 5.249035 5.200526 37 H 9.095151 9.405544 9.043550 5.692582 6.828577 38 H 10.981656 10.345922 10.829488 7.054362 8.936566 39 H 9.380515 8.369640 9.764491 4.966850 8.038205 40 H 7.070873 7.188009 7.735919 2.696476 5.585097 41 H 3.358235 5.066308 5.007624 3.154389 4.413535 42 H 3.376722 6.942822 5.222177 6.904459 5.946531 43 H 2.129369 6.932538 3.783811 6.532530 4.529961 44 H 2.971281 5.153285 2.540762 3.534492 2.450898 45 H 4.130654 4.682649 3.704968 2.397002 3.255781 46 H 4.353261 7.438764 6.391450 2.550591 3.053997 47 H 4.501628 8.580135 6.691425 3.835349 2.508918 48 H 3.200311 7.596062 5.775030 3.651441 2.478028 36 37 38 39 40 36 H 0.000000 37 H 2.265559 0.000000 38 H 4.687140 2.449543 0.000000 39 H 6.303272 4.943653 4.291615 0.000000 40 H 4.767628 4.285792 4.942466 2.466212 0.000000 41 H 8.175218 8.840957 10.134643 7.349823 5.425461 42 H 10.993126 12.210356 13.898033 11.568489 9.468598 43 H 9.609252 11.095744 13.060347 11.488674 9.185543 44 H 5.519282 6.714246 8.683076 7.991454 5.785888 45 H 4.822392 5.496213 7.203501 6.329208 4.284620 46 H 5.801962 6.802551 8.356960 6.279036 3.961899 47 H 5.432554 6.938858 8.817937 7.489996 5.122597 48 H 6.719938 8.072754 9.855851 7.984287 5.618981 41 42 43 44 45 41 H 0.000000 42 H 4.276830 0.000000 43 H 4.940902 2.517427 0.000000 44 H 4.657569 6.245952 4.714725 0.000000 45 H 4.478768 7.181535 6.117978 1.767065 0.000000 46 H 3.370610 6.437026 6.188200 4.650949 4.331517 47 H 4.719624 6.817046 6.075784 4.766432 4.906211 48 H 3.315404 5.104550 4.706220 4.427489 4.777162 46 47 48 46 H 0.000000 47 H 1.769657 0.000000 48 H 1.768900 1.766991 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389326 0.0703867 0.0657633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6869914689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6471380096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000495 -0.000070 -0.000240 Rot= 1.000000 -0.000008 0.000011 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2740 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2369 1181. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975783 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028936 -0.000014863 -0.000007426 2 9 -0.000001938 0.000005444 -0.000027416 3 9 0.000039166 -0.000020770 -0.000028642 4 8 0.000020865 -0.000027214 -0.000020702 5 7 0.000028917 0.000122447 -0.000006577 6 7 0.000019333 -0.000043809 0.000018057 7 7 0.000052352 0.000047191 -0.000028609 8 7 -0.000051634 0.000019267 -0.000014647 9 7 -0.000002437 0.000019458 0.000005875 10 6 -0.000042215 -0.000037174 0.000002215 11 6 -0.000004621 -0.000050411 0.000034228 12 6 -0.000015586 -0.000066148 -0.000001678 13 6 -0.000080269 0.000074909 -0.000035929 14 6 -0.000008372 -0.000021888 -0.000024287 15 6 0.000013533 0.000013542 0.000020759 16 6 0.000104721 -0.000002528 -0.000004941 17 6 0.000006412 0.000031963 -0.000013590 18 6 0.000015486 -0.000034690 0.000028092 19 6 0.000006720 -0.000065361 -0.000013954 20 6 0.000008464 -0.000000957 -0.000013909 21 6 -0.000002241 -0.000008365 -0.000036415 22 6 0.000037514 -0.000016168 -0.000008918 23 6 -0.000025708 0.000028062 0.000009717 24 6 0.000009662 -0.000014480 0.000029877 25 6 -0.000050153 0.000028210 0.000019695 26 6 0.000025289 -0.000039488 0.000014167 27 6 -0.000002488 0.000005749 -0.000005091 28 6 -0.000064282 0.000022357 0.000080414 29 6 0.000011340 -0.000007915 -0.000018931 30 6 0.000005492 -0.000000286 -0.000010218 31 6 -0.000014313 0.000013759 0.000031480 32 1 0.000002349 -0.000000308 -0.000002927 33 1 0.000008844 -0.000004848 0.000001842 34 1 -0.000002569 0.000009914 0.000000504 35 1 0.000000065 0.000013397 0.000013427 36 1 0.000002937 0.000011942 -0.000003768 37 1 -0.000000104 0.000001528 0.000002662 38 1 0.000005371 -0.000002393 -0.000006339 39 1 -0.000012989 -0.000001772 0.000003609 40 1 -0.000004600 -0.000001047 -0.000002333 41 1 0.000008911 -0.000011686 -0.000008205 42 1 -0.000005535 0.000002225 0.000005516 43 1 0.000002660 0.000004871 0.000001508 44 1 0.000009347 0.000013189 0.000017546 45 1 0.000019373 0.000002667 -0.000003888 46 1 -0.000015091 -0.000002544 -0.000002112 47 1 -0.000022557 -0.000003809 -0.000001427 48 1 -0.000006487 0.000008829 0.000011691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122447 RMS 0.000027504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060644 RMS 0.000016572 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= -9.15D-07 DEPred=-9.27D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.02D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00370 0.00418 0.00698 0.00784 Eigenvalues --- 0.01089 0.01203 0.01347 0.01664 0.01697 Eigenvalues --- 0.01799 0.01843 0.01891 0.02109 0.02120 Eigenvalues --- 0.02149 0.02187 0.02192 0.02225 0.02227 Eigenvalues --- 0.02237 0.02256 0.02257 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02412 0.02486 0.02555 0.02622 Eigenvalues --- 0.03649 0.03813 0.04554 0.05009 0.05177 Eigenvalues --- 0.05472 0.05624 0.05696 0.05938 0.06954 Eigenvalues --- 0.07050 0.07756 0.08382 0.09607 0.12753 Eigenvalues --- 0.15751 0.15861 0.15878 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16019 0.16105 0.16175 0.17024 Eigenvalues --- 0.18840 0.19451 0.20964 0.22011 0.22388 Eigenvalues --- 0.22545 0.22920 0.23428 0.23551 0.23760 Eigenvalues --- 0.23962 0.24419 0.24603 0.24983 0.25000 Eigenvalues --- 0.25006 0.25169 0.25449 0.26154 0.26773 Eigenvalues --- 0.29093 0.29413 0.30082 0.30723 0.31050 Eigenvalues --- 0.31407 0.33456 0.34819 0.34909 0.34981 Eigenvalues --- 0.35049 0.35111 0.35298 0.35420 0.35832 Eigenvalues --- 0.35950 0.35959 0.35995 0.36009 0.36043 Eigenvalues --- 0.36233 0.36294 0.36458 0.36476 0.37418 Eigenvalues --- 0.39088 0.39913 0.41312 0.42159 0.42919 Eigenvalues --- 0.43555 0.44408 0.45089 0.46095 0.46804 Eigenvalues --- 0.47225 0.47308 0.47544 0.47817 0.48279 Eigenvalues --- 0.48357 0.48926 0.49288 0.50086 0.52891 Eigenvalues --- 0.53127 0.53732 0.54558 0.56645 0.60195 Eigenvalues --- 0.64289 0.66853 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.94383731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12630 0.22588 -0.26844 -0.09648 -0.07952 RFO-DIIS coefs: -0.02490 0.02444 0.10139 -0.00383 -0.00481 Iteration 1 RMS(Cart)= 0.00142522 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27126 0.00001 0.00014 -0.00006 0.00007 3.27133 R2 3.23506 -0.00001 -0.00009 0.00003 -0.00006 3.23500 R3 2.56211 -0.00001 -0.00010 0.00005 -0.00005 2.56205 R4 2.53977 0.00005 0.00004 0.00004 0.00008 2.53985 R5 2.65496 0.00002 0.00001 0.00003 0.00004 2.65500 R6 1.83801 -0.00000 -0.00004 0.00000 -0.00004 1.83797 R7 2.54859 -0.00000 -0.00004 0.00004 -0.00000 2.54859 R8 2.53721 -0.00004 0.00000 -0.00007 -0.00007 2.53714 R9 2.72567 0.00005 0.00008 0.00005 0.00012 2.72580 R10 2.49244 -0.00001 -0.00005 0.00002 -0.00003 2.49241 R11 2.56232 0.00001 0.00011 -0.00005 0.00006 2.56238 R12 2.49181 0.00003 -0.00002 0.00008 0.00006 2.49187 R13 2.45968 -0.00002 -0.00000 -0.00003 -0.00003 2.45965 R14 2.60080 0.00002 0.00006 0.00001 0.00007 2.60087 R15 2.19098 -0.00001 0.00006 -0.00004 0.00001 2.19099 R16 2.03607 -0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00002 0.00001 2.03571 R18 2.92501 0.00002 0.00013 -0.00007 0.00007 2.92508 R19 2.05276 0.00000 -0.00006 0.00006 0.00000 2.05276 R20 2.05482 -0.00000 -0.00005 0.00003 -0.00002 2.05480 R21 2.94859 -0.00002 0.00014 -0.00013 0.00001 2.94860 R22 2.86660 -0.00004 0.00003 -0.00015 -0.00012 2.86648 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88948 R24 2.83390 -0.00002 0.00000 -0.00006 -0.00006 2.83384 R25 2.05903 0.00000 -0.00006 0.00006 -0.00000 2.05902 R26 2.05673 -0.00001 -0.00001 -0.00002 -0.00002 2.05670 R27 2.05663 0.00002 -0.00004 0.00008 0.00005 2.05667 R28 2.05702 -0.00001 0.00002 -0.00004 -0.00002 2.05699 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03358 -0.00001 0.00000 -0.00002 -0.00002 2.03356 R31 2.77039 0.00000 0.00002 -0.00000 0.00002 2.77041 R32 2.69661 0.00002 -0.00011 0.00012 0.00001 2.69663 R33 2.64352 -0.00002 0.00009 -0.00010 -0.00001 2.64351 R34 2.64247 -0.00004 0.00010 -0.00016 -0.00007 2.64240 R35 2.60985 0.00003 -0.00001 0.00006 0.00005 2.60990 R36 2.04203 0.00000 -0.00003 0.00003 -0.00000 2.04203 R37 2.64330 -0.00004 0.00009 -0.00015 -0.00006 2.64324 R38 2.04120 -0.00001 -0.00001 -0.00001 -0.00002 2.04118 R39 2.64096 -0.00002 0.00005 -0.00009 -0.00004 2.64092 R40 2.61214 0.00003 -0.00002 0.00007 0.00006 2.61220 R41 2.04146 -0.00001 -0.00000 -0.00003 -0.00003 2.04142 R42 2.04027 0.00000 -0.00003 0.00002 -0.00001 2.04025 R43 2.62876 -0.00001 0.00007 -0.00007 0.00000 2.62876 R44 2.62671 0.00003 -0.00007 0.00006 -0.00001 2.62670 R45 2.61251 -0.00004 -0.00000 -0.00008 -0.00008 2.61243 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61188 -0.00001 0.00008 -0.00006 0.00001 2.61190 R48 2.62293 -0.00000 -0.00006 0.00003 -0.00003 2.62290 R49 2.04021 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60855 0.00001 0.00005 -0.00000 0.00004 2.60859 R51 2.04058 0.00000 -0.00002 0.00001 -0.00000 2.04057 A1 1.56214 -0.00001 -0.00003 -0.00001 -0.00004 1.56210 A2 1.85450 -0.00001 -0.00004 0.00001 -0.00003 1.85447 A3 1.91569 0.00002 0.00009 -0.00004 0.00006 1.91574 A4 2.12769 -0.00006 -0.00020 0.00001 -0.00019 2.12750 A5 2.23722 0.00003 0.00011 -0.00000 0.00010 2.23732 A6 1.78490 -0.00003 -0.00013 0.00006 -0.00006 1.78483 A7 1.78543 -0.00004 -0.00013 0.00004 -0.00009 1.78534 A8 1.95795 0.00001 -0.00010 0.00012 0.00002 1.95797 A9 2.01140 0.00003 0.00015 -0.00007 0.00008 2.01148 A10 2.12122 -0.00001 -0.00007 0.00008 0.00001 2.12123 A11 2.15053 -0.00002 -0.00008 -0.00001 -0.00008 2.15045 A12 1.92733 0.00001 0.00002 0.00000 0.00002 1.92735 A13 2.13898 -0.00001 -0.00008 -0.00005 -0.00012 2.13885 A14 2.21680 0.00000 0.00005 0.00005 0.00011 2.21691 A15 1.97133 0.00003 -0.00008 0.00015 0.00007 1.97140 A16 1.87800 -0.00001 0.00012 -0.00007 0.00005 1.87805 A17 1.88586 -0.00002 -0.00009 -0.00012 -0.00021 1.88565 A18 1.93256 0.00001 0.00006 0.00005 0.00011 1.93267 A19 1.89601 -0.00001 0.00017 -0.00014 0.00003 1.89604 A20 1.89841 0.00000 -0.00018 0.00012 -0.00006 1.89835 A21 1.91365 -0.00001 0.00016 -0.00018 -0.00002 1.91364 A22 1.92804 -0.00000 -0.00006 -0.00011 -0.00017 1.92787 A23 1.86766 -0.00003 0.00002 -0.00020 -0.00018 1.86748 A24 1.90067 0.00000 0.00005 0.00008 0.00013 1.90079 A25 1.93933 0.00004 -0.00010 0.00025 0.00015 1.93948 A26 1.91456 0.00000 -0.00007 0.00015 0.00008 1.91465 A27 1.94167 0.00002 -0.00008 0.00020 0.00012 1.94179 A28 1.91627 -0.00001 -0.00014 0.00006 -0.00007 1.91620 A29 1.87960 -0.00000 0.00010 -0.00012 -0.00002 1.87958 A30 1.91625 -0.00001 0.00028 -0.00022 0.00006 1.91631 A31 1.91167 -0.00000 -0.00009 0.00009 -0.00000 1.91167 A32 1.89754 0.00000 -0.00008 -0.00002 -0.00010 1.89745 A33 1.91833 0.00001 0.00014 0.00001 0.00015 1.91848 A34 1.92616 0.00000 -0.00012 0.00010 -0.00002 1.92614 A35 1.92883 -0.00001 -0.00004 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D42 -3.08306 0.00003 -0.00054 0.00043 -0.00010 -3.08316 D43 -0.95826 0.00002 -0.00033 0.00034 0.00001 -0.95825 D44 1.10508 0.00002 -0.00044 0.00028 -0.00016 1.10492 D45 1.07425 -0.00002 -0.00040 -0.00002 -0.00042 1.07383 D46 -3.08413 -0.00003 -0.00019 -0.00012 -0.00031 -3.08444 D47 -1.02079 -0.00003 -0.00030 -0.00018 -0.00048 -1.02127 D48 0.08596 -0.00001 -0.00016 -0.00015 -0.00031 0.08565 D49 -3.06239 -0.00001 -0.00036 0.00011 -0.00025 -3.06264 D50 2.17458 -0.00002 -0.00001 -0.00034 -0.00035 2.17423 D51 -0.97377 -0.00002 -0.00021 -0.00008 -0.00029 -0.97406 D52 -2.00604 0.00001 -0.00006 0.00002 -0.00004 -2.00608 D53 1.12879 0.00000 -0.00026 0.00028 0.00002 1.12881 D54 1.01985 -0.00000 0.00076 0.00004 0.00079 1.02065 D55 3.11387 0.00000 0.00079 0.00009 0.00088 3.11475 D56 -1.07404 -0.00001 0.00060 0.00011 0.00071 -1.07333 D57 -1.10496 0.00000 0.00079 -0.00003 0.00076 -1.10420 D58 0.98905 0.00001 0.00082 0.00002 0.00084 0.98990 D59 3.08433 0.00000 0.00064 0.00004 0.00068 3.08501 D60 3.09580 0.00001 0.00077 0.00007 0.00084 3.09664 D61 -1.09337 0.00001 0.00080 0.00012 0.00092 -1.09245 D62 1.00191 0.00000 0.00062 0.00014 0.00076 1.00267 D63 2.29530 0.00001 0.00029 0.00099 0.00127 2.29657 D64 -0.85506 -0.00000 0.00063 -0.00001 0.00062 -0.85443 D65 -1.84796 0.00002 0.00028 0.00114 0.00142 -1.84654 D66 1.28487 0.00001 0.00062 0.00015 0.00077 1.28564 D67 0.24310 0.00001 0.00029 0.00111 0.00140 0.24450 D68 -2.90726 0.00001 0.00063 0.00011 0.00075 -2.90651 D69 -0.01027 0.00001 -0.00035 0.00076 0.00041 -0.00986 D70 3.13977 0.00000 -0.00028 0.00042 0.00014 3.13991 D71 3.11407 0.00000 -0.00010 0.00023 0.00013 3.11419 D72 -0.01909 -0.00000 -0.00003 -0.00011 -0.00013 -0.01922 D73 2.94595 0.00001 0.00106 0.00025 0.00131 2.94726 D74 -0.19444 0.00001 0.00102 0.00027 0.00129 -0.19315 D75 -0.20450 0.00001 0.00098 0.00060 0.00159 -0.20291 D76 2.93830 0.00002 0.00094 0.00063 0.00156 2.93986 D77 3.13775 0.00000 -0.00000 -0.00002 -0.00003 3.13773 D78 -0.01767 0.00000 0.00012 -0.00013 -0.00000 -0.01767 D79 -0.00503 0.00000 0.00004 -0.00004 -0.00000 -0.00504 D80 3.12273 -0.00000 0.00017 -0.00015 0.00002 3.12275 D81 -3.14054 -0.00000 0.00003 0.00005 0.00008 -3.14047 D82 -0.00585 0.00000 -0.00004 0.00004 0.00000 -0.00585 D83 0.00223 0.00000 -0.00001 0.00007 0.00005 0.00228 D84 3.13692 0.00000 -0.00008 0.00006 -0.00002 3.13690 D85 0.00459 -0.00000 -0.00005 -0.00002 -0.00007 0.00452 D86 3.13882 -0.00000 0.00006 -0.00005 0.00001 3.13883 D87 -3.12335 -0.00000 -0.00017 0.00008 -0.00009 -3.12344 D88 0.01088 0.00000 -0.00007 0.00006 -0.00001 0.01087 D89 3.13778 0.00000 0.00007 0.00002 0.00009 3.13787 D90 -0.00131 0.00000 0.00002 0.00006 0.00009 -0.00122 D91 0.00352 0.00000 -0.00003 0.00005 0.00001 0.00354 D92 -3.13556 0.00000 -0.00008 0.00009 0.00001 -3.13555 D93 -3.14054 -0.00000 -0.00004 0.00000 -0.00004 -3.14058 D94 0.00362 -0.00000 0.00000 -0.00002 -0.00002 0.00360 D95 -0.00146 -0.00000 0.00000 -0.00004 -0.00004 -0.00149 D96 -3.14048 -0.00000 0.00005 -0.00006 -0.00001 -3.14050 D97 0.00097 0.00000 -0.00001 -0.00003 -0.00003 0.00094 D98 -3.13368 -0.00000 0.00006 -0.00002 0.00004 -3.13364 D99 3.13999 -0.00000 -0.00005 -0.00001 -0.00006 3.13994 D100 0.00534 -0.00000 0.00002 0.00000 0.00002 0.00536 D101 3.13376 -0.00000 -0.00007 0.00010 0.00002 3.13378 D102 -0.00918 -0.00000 0.00012 -0.00002 0.00010 -0.00908 D103 -0.00141 0.00000 0.00012 -0.00015 -0.00003 -0.00145 D104 3.13883 0.00000 0.00032 -0.00027 0.00004 3.13887 D105 0.02856 -0.00000 0.00027 -0.00029 -0.00002 0.02855 D106 -3.13406 0.00000 0.00006 0.00003 0.00010 -3.13396 D107 -3.11957 -0.00001 0.00007 -0.00003 0.00004 -3.11953 D108 0.00099 0.00000 -0.00013 0.00029 0.00016 0.00115 D109 3.14136 -0.00000 -0.00005 0.00000 -0.00005 3.14131 D110 -0.00118 -0.00000 -0.00006 -0.00007 -0.00013 -0.00131 D111 0.00113 -0.00000 -0.00025 0.00013 -0.00013 0.00100 D112 -3.14142 -0.00000 -0.00026 0.00006 -0.00020 3.14156 D113 -3.13837 0.00000 -0.00000 0.00009 0.00009 -3.13828 D114 -0.00102 0.00000 0.00007 -0.00005 0.00003 -0.00099 D115 0.00418 0.00000 0.00001 0.00016 0.00017 0.00435 D116 3.14153 0.00000 0.00008 0.00002 0.00011 -3.14155 D117 -0.00448 0.00000 -0.00001 -0.00003 -0.00004 -0.00453 D118 3.13435 0.00000 0.00003 -0.00010 -0.00007 3.13427 D119 3.14141 0.00000 -0.00009 0.00011 0.00002 3.14142 D120 -0.00295 0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12276 0.00001 -0.00013 0.00012 -0.00000 3.12276 D122 0.00202 -0.00000 0.00008 -0.00020 -0.00012 0.00190 D123 -0.01613 0.00001 -0.00016 0.00019 0.00003 -0.01610 D124 -3.13688 -0.00000 0.00004 -0.00013 -0.00009 -3.13696 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007872 0.000006 NO RMS Displacement 0.001425 0.000004 NO Predicted change in Energy=-3.061977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900849 8.107029 6.708335 2 9 0 -1.698476 11.029474 3.031943 3 9 0 2.323652 9.169816 -0.072613 4 8 0 1.178053 8.316944 4.493988 5 7 0 1.077259 11.288715 4.980621 6 7 0 2.363122 11.074193 5.326184 7 7 0 2.154398 13.028123 4.211518 8 7 0 -0.480437 7.325292 6.511501 9 7 0 3.575928 4.009717 12.026258 10 6 0 2.964918 12.144490 4.844648 11 6 0 0.973759 12.449993 4.314824 12 6 0 0.045494 10.314858 5.240750 13 6 0 0.063762 9.134125 4.240009 14 6 0 -1.257403 8.318737 4.395890 15 6 0 -1.260029 7.088587 3.487756 16 6 0 -1.427423 7.895736 5.824519 17 6 0 -2.168820 7.378647 8.073678 18 6 0 -0.876494 7.028783 7.795823 19 6 0 2.819497 4.520620 11.311378 20 6 0 0.069371 6.384971 8.712395 21 6 0 -0.206375 6.275219 10.079437 22 6 0 0.688892 5.662924 10.934439 23 6 0 1.889084 5.150120 10.431394 24 6 0 2.177956 5.257000 9.068247 25 6 0 1.272776 5.869057 8.221591 26 6 0 0.193427 9.629612 2.812214 27 6 0 1.222747 9.171921 1.996048 28 6 0 1.319517 9.627718 0.694501 29 6 0 0.425486 10.532309 0.153410 30 6 0 -0.603624 10.998906 0.959449 31 6 0 -0.697620 10.541461 2.258463 32 1 0 4.025370 12.295183 4.961296 33 1 0 0.033710 12.824309 3.945147 34 1 0 0.992096 7.855018 5.329463 35 1 0 -2.084742 8.973712 4.124372 36 1 0 -2.725078 7.237538 8.983998 37 1 0 -1.121960 6.681966 10.484340 38 1 0 0.469196 5.584726 11.989112 39 1 0 3.104760 4.859666 8.680749 40 1 0 1.489679 5.946647 7.166797 41 1 0 1.939337 8.465674 2.383461 42 1 0 0.536278 10.863369 -0.868221 43 1 0 -1.328491 11.711427 0.594893 44 1 0 -0.909528 10.831473 5.208610 45 1 0 0.197588 9.922818 6.243503 46 1 0 -0.409288 6.451960 3.723287 47 1 0 -2.175200 6.516462 3.627856 48 1 0 -1.194631 7.385969 2.442696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847911 0.000000 3 F 8.625901 5.410556 0.000000 4 O 4.645948 4.215426 4.784729 0.000000 5 N 5.378983 3.401361 5.619467 3.013038 0.000000 6 N 6.198692 4.664989 5.724964 3.114380 1.348658 7 N 7.483767 4.497848 5.767924 4.819569 2.185700 8 N 2.551127 5.226080 7.390246 2.793621 4.525344 9 N 9.328286 12.569568 13.212778 9.002061 10.433991 10 C 7.360817 5.126051 5.782677 4.238626 2.077040 11 C 6.293077 3.287020 5.641930 4.141972 1.342596 12 C 3.963489 2.903607 5.893466 2.414954 1.442430 13 C 3.992051 2.856091 4.868992 1.404968 2.493580 14 C 2.844843 3.066430 5.789284 2.437431 3.822738 15 C 3.755214 3.991314 5.463563 2.909571 5.033154 16 C 1.731114 4.206217 7.104225 2.955712 4.300919 17 C 1.711890 6.242504 9.473787 4.989603 5.949173 18 C 2.538357 6.275009 8.759980 4.096662 5.467132 19 C 8.171456 11.459769 12.306751 7.973909 9.429792 20 C 3.975418 7.547465 9.487545 4.770394 6.244092 21 C 4.688288 8.631134 10.855591 6.105942 7.265039 22 C 6.059690 9.846260 11.667302 6.983016 8.200506 23 C 6.748921 10.108871 11.255264 6.766619 8.249384 24 C 6.283798 9.207885 9.944178 5.593470 7.368976 25 C 4.971680 7.898777 8.988502 4.460510 6.317816 26 C 5.203129 2.363724 3.615453 2.349670 2.869803 27 C 6.351667 3.613464 2.343364 2.640584 3.661921 28 C 7.502678 4.066551 1.344033 4.021721 4.603089 29 C 7.740382 3.611695 2.347447 4.931005 4.929394 30 C 6.832999 2.344113 3.602730 4.781240 4.367972 31 C 5.530102 1.355781 4.055047 3.669359 3.334476 32 H 8.280415 6.171453 6.164739 4.914466 3.115238 33 H 6.204803 2.656284 5.894196 4.682637 2.125853 34 H 4.137609 4.753414 5.717007 0.972613 3.452423 35 H 2.845001 2.359822 6.089916 3.348700 4.011316 36 H 2.442449 7.131595 10.547302 6.046465 6.848126 37 H 4.410608 8.647047 11.380286 6.621747 7.506639 38 H 6.753208 10.703969 12.719162 8.009019 9.056720 39 H 7.106555 9.646068 9.788201 5.761419 7.689888 40 H 4.914689 7.286733 7.968274 3.585991 5.786808 41 H 6.500812 4.497475 2.583760 2.248555 3.931665 42 H 8.764441 4.498110 2.587628 5.970714 5.889188 43 H 7.268986 2.557569 4.499278 5.745278 5.020053 44 H 3.692848 2.323687 6.411386 3.345375 2.051432 45 H 3.621252 3.890227 6.706749 2.569231 2.057758 46 H 4.225830 4.805580 5.409673 2.567449 5.213916 47 H 3.542007 4.577080 6.401050 3.903361 5.931515 48 H 4.650460 3.725077 4.678377 3.271719 5.180153 6 7 8 9 10 6 N 0.000000 7 N 2.259178 0.000000 8 N 4.852325 6.689885 0.000000 9 N 9.811662 12.017593 7.606555 0.000000 10 C 1.318928 1.355951 6.154148 10.868458 0.000000 11 C 2.201364 1.318641 5.762173 11.725006 2.082969 12 C 2.440346 3.587283 3.290732 9.912714 3.468066 13 C 3.198546 4.419818 2.954269 9.960951 4.224285 14 C 4.643940 5.818307 2.463010 10.007560 5.715396 15 C 5.691405 6.889138 3.131585 10.284548 6.727070 16 C 4.971837 6.463173 1.301589 8.865452 6.189080 17 C 6.460982 8.094632 2.300844 7.744334 7.713310 18 C 5.741043 7.617455 1.376322 6.843640 7.045306 19 C 8.887077 11.100809 6.464872 1.159424 9.998156 20 C 6.222260 8.290760 2.455693 5.377681 7.517693 21 C 7.226748 9.252429 3.729334 4.819588 8.479886 22 C 7.971035 10.079262 4.867564 3.501448 9.180226 23 C 7.834700 10.040925 5.070657 2.586417 9.016117 24 C 6.919325 9.163990 4.228692 3.501410 8.117611 25 C 6.055219 8.252888 2.849347 4.820493 7.324489 26 C 3.621385 4.165733 4.410069 11.310311 4.258703 27 C 4.001112 4.543850 5.167222 11.523494 4.470553 28 C 4.963253 4.962780 6.509876 12.847647 5.124958 29 C 5.550284 5.068181 7.178507 13.908055 5.572750 30 C 5.279736 4.722325 6.658520 13.740148 5.398297 31 C 4.366103 4.258159 5.336594 12.503468 4.761537 32 H 2.094523 2.144738 6.885147 10.897919 1.077439 33 H 3.224334 2.147047 6.090133 12.471917 3.140578 34 H 3.498973 5.418649 1.961167 8.143070 4.746224 35 H 5.063583 5.866528 3.315037 10.914405 6.005972 36 H 7.347742 8.950795 3.340563 7.705637 8.578371 37 H 7.618664 9.505605 4.075399 5.620372 8.851433 38 H 8.838315 10.896560 5.825426 3.483363 10.015113 39 H 7.100949 9.359535 4.861953 3.483797 8.234311 40 H 5.517471 7.702131 2.492274 5.631917 6.781000 41 H 3.955197 4.919754 4.918993 10.747908 4.543450 42 H 6.461614 5.753974 8.246938 14.915750 6.338488 43 H 6.034831 5.190778 7.413746 14.630303 6.056510 44 H 3.283744 3.899629 3.764963 10.636540 4.107044 45 H 2.618525 4.195353 2.697904 8.934103 3.814542 46 H 5.623217 7.075081 2.922654 9.528160 6.711752 47 H 6.652338 7.841416 3.441197 10.482957 7.718555 48 H 5.880060 6.795486 4.131456 11.225060 6.761267 11 12 13 14 15 11 C 0.000000 12 C 2.505557 0.000000 13 C 3.439284 1.547884 0.000000 14 C 4.695949 2.528997 1.560331 0.000000 15 C 5.866730 3.896947 2.550006 1.529046 0.000000 16 C 5.365269 2.891785 2.503580 1.499605 2.477896 17 C 7.051478 4.642198 4.771074 3.903917 4.684091 18 C 6.703008 4.263420 4.237967 3.656311 4.325519 19 C 10.734686 8.838598 8.881597 8.880922 9.189453 20 C 7.545929 5.243749 5.249774 4.912433 5.436840 21 C 8.529439 6.308329 6.507322 6.130524 6.724731 22 C 9.484976 7.380552 7.566731 7.320794 7.828403 23 C 9.567571 7.550903 7.585338 7.507851 7.866935 24 C 8.705416 6.691716 6.543226 6.557960 6.805610 25 C 7.659044 5.491519 5.289175 5.199877 5.505592 26 C 3.289575 2.527692 1.516878 2.516214 3.004280 27 C 4.022993 3.635975 2.525873 3.555040 3.567863 28 C 4.603425 4.771129 3.793571 4.696193 4.572037 29 C 4.614702 5.106143 4.334287 5.072539 5.081146 30 C 3.981498 4.383926 3.832086 4.406797 4.702531 31 C 3.265674 3.081818 2.546923 3.134079 3.708072 32 H 3.123175 4.454121 5.119266 6.636226 7.564086 33 H 1.077249 2.824194 3.702068 4.708538 5.897582 34 H 4.705702 2.637184 1.919591 2.479282 3.008549 35 H 4.634138 2.753703 2.157585 1.089589 2.153862 36 H 7.915319 5.581924 5.820662 4.936982 5.690099 37 H 8.702018 6.485067 6.812540 6.306075 7.009749 38 H 10.309276 8.251913 8.532948 8.253058 8.804820 39 H 9.011966 7.138055 6.873052 7.025216 7.140494 40 H 7.119932 4.987644 4.556243 4.566311 4.732892 41 H 4.531810 3.894897 2.722385 3.780292 3.654009 42 H 5.438080 6.153150 5.413646 6.115824 6.037402 43 H 4.436633 5.042045 4.676294 5.095388 5.453805 44 H 2.639173 1.086274 2.183225 2.663714 4.134414 45 H 3.272439 1.087356 2.157299 2.846708 4.213271 46 H 6.183780 4.175105 2.772145 2.157905 1.088361 47 H 6.752382 4.686227 3.498549 2.163429 1.088345 48 H 5.818172 4.236202 2.805341 2.165402 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423998 0.000000 18 C 2.222874 1.367375 0.000000 19 C 7.715787 6.598055 5.684220 0.000000 20 C 3.586452 2.530781 1.466036 4.218258 0.000000 21 C 4.713954 3.015263 2.496360 3.708396 1.398887 22 C 5.964522 4.392514 3.763896 2.446716 2.417154 23 C 6.305627 5.195358 4.257233 1.426993 2.791266 24 C 5.521183 4.938119 3.753391 2.446521 2.417660 25 C 4.140586 3.761026 2.479033 3.709099 1.398298 26 C 3.835031 6.191127 5.722360 10.258354 6.734629 27 C 4.827964 7.187221 6.529720 10.533735 7.362519 28 C 6.071452 8.466349 7.874370 11.876467 8.738701 29 C 6.522750 8.911041 8.507427 12.898524 9.517534 30 C 5.828997 8.134394 7.910268 12.682601 9.047071 31 C 4.499914 6.781191 6.559974 11.426981 7.714786 32 H 7.059266 8.498661 7.732903 10.110465 8.040602 33 H 5.473371 7.179913 7.017429 11.444353 8.012054 34 H 2.469982 4.212960 3.202690 7.088082 3.802195 35 H 2.117687 4.260084 4.326911 9.774182 5.691374 36 H 3.478425 1.076112 2.207397 6.598534 2.934209 37 H 4.824985 2.718929 2.721885 4.570612 2.155752 38 H 6.851287 5.050535 4.634636 2.667501 3.396634 39 H 6.157635 5.875751 4.619367 2.667683 3.397226 40 H 3.756347 4.032080 2.676839 4.580340 2.144359 41 H 4.847761 7.101912 6.267952 9.800297 6.919646 42 H 7.579956 9.970877 9.579438 13.920710 10.585946 43 H 6.474432 8.683971 8.601444 13.555683 9.809128 44 H 3.044028 4.660090 4.599479 9.538148 5.745096 45 H 2.631591 3.927115 3.455255 7.857576 4.316043 46 H 2.745226 4.783368 4.139633 8.469607 5.012465 47 H 2.699425 4.528657 4.395572 9.379066 5.559490 48 H 3.427941 5.714635 5.374455 10.147757 6.473703 21 22 23 24 25 21 C 0.000000 22 C 1.381100 0.000000 23 C 2.404303 1.398743 0.000000 24 C 2.782860 2.421726 1.397512 0.000000 25 C 2.409242 2.782617 2.404150 1.382314 0.000000 26 C 8.014008 9.052659 8.999612 7.886447 6.675936 27 C 8.704852 9.617323 9.368776 8.139719 7.047609 28 C 10.081896 10.998800 10.732212 9.484710 8.413489 29 C 10.818876 11.832619 11.693889 10.505920 9.357315 30 C 10.278385 11.386119 11.407876 10.317910 9.087074 31 C 8.922431 10.049632 10.126915 9.086673 7.827688 32 H 8.963426 9.528766 9.248655 8.355597 7.713715 33 H 8.976511 10.028206 10.217975 9.386592 8.258256 34 H 5.147266 6.026024 5.843865 4.704728 3.519548 35 H 6.802421 8.064203 8.377928 7.511754 6.139952 36 H 2.910310 4.235424 5.267139 5.288608 4.293814 37 H 1.080595 2.126081 3.378719 3.863327 3.393467 38 H 2.140101 1.080146 2.152080 3.399811 3.862745 39 H 3.863126 3.400112 2.151044 1.080276 2.141463 40 H 3.386448 3.862238 3.384017 2.136551 1.079656 41 H 8.284336 9.085056 8.704290 7.418820 6.424211 42 H 11.893438 12.898476 12.733915 11.526485 10.397608 43 H 10.989453 12.147446 12.253991 11.213943 9.953210 44 H 6.706626 7.877434 8.208988 7.450107 6.202102 45 H 5.308724 6.355545 6.571015 5.802663 4.637007 46 H 6.361844 7.336845 7.209439 6.057257 4.837753 47 H 6.749619 7.894156 8.041979 7.080541 5.780144 48 H 7.780118 8.867144 8.850289 7.733355 6.464112 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398498 1.382440 0.000000 29 C 2.817437 2.425199 1.382156 0.000000 30 C 2.437825 2.783530 2.376726 1.387977 0.000000 31 C 1.389990 2.373248 2.711041 2.385938 1.380408 32 H 5.138833 5.138303 5.713366 6.259605 6.254814 33 H 3.393396 4.307289 4.736897 4.447923 3.557061 34 H 3.181761 3.591530 4.973183 5.854952 5.614924 35 H 2.709616 3.938087 4.876548 4.949647 4.038794 36 H 7.233990 8.255823 9.528246 9.937850 9.112730 37 H 8.323484 9.151428 10.510909 11.133186 10.470348 38 H 10.032577 10.644112 12.026515 12.828262 12.333602 39 H 8.103576 8.174518 9.471091 10.586448 10.538541 40 H 5.848666 6.100024 7.447809 8.446798 8.272750 41 H 2.141678 1.078135 2.141754 3.396447 3.861570 42 H 3.896832 3.396508 2.140653 1.079632 2.158269 43 H 3.400985 3.862789 3.371011 2.159089 1.079824 44 H 2.898912 4.197768 5.176374 5.237061 4.263446 45 H 3.443796 4.433472 5.668971 6.124757 5.451709 46 H 3.360178 3.611797 4.716752 5.485446 5.324592 47 H 3.995920 4.610890 5.522458 5.912899 5.448170 48 H 2.664054 3.038558 3.795071 4.214862 3.950015 31 32 33 34 35 31 C 0.000000 32 H 5.717297 0.000000 33 H 2.931066 4.152816 0.000000 34 H 4.416238 5.389932 5.246779 0.000000 35 H 2.804204 7.004719 4.398530 3.488646 0.000000 36 H 7.762688 9.345077 8.013299 5.249218 5.200029 37 H 9.096198 9.407828 9.045718 5.693684 6.828488 38 H 10.982541 10.347309 10.830817 7.055393 8.936552 39 H 9.380120 8.364734 9.761804 4.966548 8.038463 40 H 7.070243 7.183166 7.733118 2.695415 5.585334 41 H 3.358282 5.065759 5.006793 3.154219 4.413852 42 H 3.376726 6.943135 5.221721 6.904291 5.946977 43 H 2.129386 6.933258 3.783953 6.532470 4.530367 44 H 2.971932 5.153332 2.541149 3.534128 2.451117 45 H 4.130940 4.682316 3.705125 2.396353 3.255849 46 H 4.353488 7.439228 6.391581 2.551911 3.054055 47 H 4.501011 8.580137 6.690957 3.836530 2.508543 48 H 3.199701 7.595534 5.774230 3.651741 2.478156 36 37 38 39 40 36 H 0.000000 37 H 2.264878 0.000000 38 H 4.686777 2.449500 0.000000 39 H 6.303431 4.943570 4.291524 0.000000 40 H 4.767892 4.285726 4.942377 2.466185 0.000000 41 H 8.175095 8.841799 10.135566 7.349649 5.424758 42 H 10.993148 12.211246 13.898905 11.568248 9.468085 43 H 9.609538 11.096815 13.061254 11.488316 9.185025 44 H 5.519615 6.715420 8.683573 7.989539 5.783789 45 H 4.823175 5.498093 7.204501 6.326716 4.281578 46 H 5.801302 6.802400 8.357493 6.281749 3.964742 47 H 5.432363 6.938881 8.818818 7.493643 5.126415 48 H 6.719593 8.072728 9.856310 7.986256 5.620881 41 42 43 44 45 41 H 0.000000 42 H 4.276792 0.000000 43 H 4.940910 2.517393 0.000000 44 H 4.657736 6.246538 4.715531 0.000000 45 H 4.478492 7.181641 6.118401 1.767021 0.000000 46 H 3.371382 6.437124 6.188197 4.651511 4.332049 47 H 4.719891 6.816335 6.074821 4.766553 4.906628 48 H 3.315272 5.103971 4.705516 4.427534 4.777030 46 47 48 46 H 0.000000 47 H 1.769665 0.000000 48 H 1.768912 1.766965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389277 0.0703919 0.0657563 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6603627637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6205099002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000728 -0.000536 0.000555 Rot= 1.000000 0.000018 0.000004 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3098 1485. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975811 A.U. after 7 cycles NFock= 7 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 0.000001513 0.000021102 0.000009952 2 9 -0.000001250 0.000004713 0.000001654 3 9 0.000015994 -0.000010165 -0.000017092 4 8 0.000032671 -0.000015009 -0.000004088 5 7 -0.000004336 0.000034531 -0.000004752 6 7 0.000015689 -0.000021090 0.000011717 7 7 0.000028609 0.000003010 -0.000000620 8 7 -0.000028942 0.000034600 0.000001100 9 7 -0.000038291 -0.000014734 -0.000010914 10 6 -0.000013463 -0.000002518 -0.000012137 11 6 -0.000003384 -0.000034181 0.000000394 12 6 -0.000005917 -0.000033087 -0.000007997 13 6 -0.000050792 0.000032723 -0.000022204 14 6 0.000025920 0.000012952 -0.000004199 15 6 -0.000008203 0.000009901 0.000010969 16 6 0.000031947 -0.000046775 0.000001815 17 6 -0.000011765 -0.000012154 -0.000009488 18 6 0.000010351 -0.000000657 0.000017710 19 6 0.000061198 0.000011008 0.000003089 20 6 0.000001689 0.000003842 -0.000008351 21 6 0.000004102 -0.000006658 -0.000004676 22 6 -0.000001977 -0.000001564 -0.000021134 23 6 -0.000029904 -0.000012011 0.000005729 24 6 -0.000009606 -0.000006192 0.000004193 25 6 -0.000016031 0.000006685 0.000009473 26 6 0.000017421 -0.000007274 0.000003115 27 6 0.000007365 -0.000008920 0.000005874 28 6 -0.000043017 0.000016524 0.000028293 29 6 0.000022195 -0.000006753 -0.000015272 30 6 0.000001926 -0.000001137 0.000006158 31 6 -0.000012550 0.000008964 0.000001676 32 1 0.000005316 -0.000001971 -0.000000141 33 1 0.000016099 0.000011428 0.000010364 34 1 -0.000004951 -0.000004629 0.000002285 35 1 -0.000004059 0.000014553 0.000004771 36 1 -0.000000157 0.000008341 0.000002961 37 1 -0.000000110 0.000000005 0.000004071 38 1 -0.000000760 -0.000002166 0.000000931 39 1 -0.000003663 -0.000005831 -0.000003069 40 1 0.000002056 -0.000001394 -0.000005399 41 1 -0.000002319 0.000001655 -0.000004692 42 1 -0.000002265 0.000001226 0.000003930 43 1 0.000000576 0.000005193 0.000001901 44 1 0.000001219 0.000014345 -0.000000068 45 1 0.000011020 -0.000008261 -0.000001266 46 1 -0.000004253 0.000003848 0.000001928 47 1 -0.000008689 0.000002711 0.000002321 48 1 -0.000004225 0.000001270 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061198 RMS 0.000015262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040393 RMS 0.000008142 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.78D-07 DEPred=-3.06D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.63D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00351 0.00422 0.00519 0.00789 Eigenvalues --- 0.01085 0.01211 0.01364 0.01673 0.01730 Eigenvalues --- 0.01838 0.01875 0.01928 0.02118 0.02121 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02293 0.02299 0.02314 0.02317 0.02322 Eigenvalues --- 0.02382 0.02471 0.02555 0.02628 0.02948 Eigenvalues --- 0.03741 0.04552 0.04939 0.05084 0.05347 Eigenvalues --- 0.05475 0.05665 0.05706 0.05966 0.07065 Eigenvalues --- 0.07151 0.07841 0.08170 0.09642 0.12781 Eigenvalues --- 0.15687 0.15859 0.15922 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16097 0.16155 0.16253 0.16979 Eigenvalues --- 0.18934 0.19666 0.20904 0.22012 0.22300 Eigenvalues --- 0.22469 0.22954 0.23267 0.23538 0.23794 Eigenvalues --- 0.23856 0.24392 0.24601 0.24990 0.25007 Eigenvalues --- 0.25015 0.25270 0.25518 0.26240 0.26342 Eigenvalues --- 0.29163 0.29481 0.30116 0.30810 0.31073 Eigenvalues --- 0.31693 0.33440 0.34542 0.34893 0.34984 Eigenvalues --- 0.35050 0.35057 0.35134 0.35423 0.35832 Eigenvalues --- 0.35941 0.35951 0.35995 0.36016 0.36040 Eigenvalues --- 0.36244 0.36336 0.36463 0.36504 0.37112 Eigenvalues --- 0.38956 0.40220 0.41238 0.42159 0.42920 Eigenvalues --- 0.43386 0.44140 0.45108 0.46105 0.46494 Eigenvalues --- 0.47269 0.47325 0.47556 0.47830 0.48391 Eigenvalues --- 0.48422 0.48976 0.49335 0.50050 0.52929 Eigenvalues --- 0.53204 0.53846 0.54508 0.56461 0.60204 Eigenvalues --- 0.64248 0.67014 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.98495301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16552 0.05719 -0.01897 -0.14341 -0.04436 RFO-DIIS coefs: -0.16490 0.04770 0.04591 0.08065 -0.02532 Iteration 1 RMS(Cart)= 0.00149221 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27133 0.00001 0.00005 -0.00001 0.00004 3.27138 R2 3.23500 -0.00000 -0.00003 -0.00000 -0.00003 3.23497 R3 2.56205 0.00000 -0.00004 0.00002 -0.00002 2.56203 R4 2.53985 0.00003 0.00002 0.00004 0.00006 2.53991 R5 2.65500 0.00003 0.00000 0.00006 0.00007 2.65507 R6 1.83797 0.00000 -0.00004 0.00003 -0.00001 1.83796 R7 2.54859 0.00001 -0.00009 0.00011 0.00002 2.54861 R8 2.53714 -0.00001 0.00003 -0.00008 -0.00005 2.53709 R9 2.72580 0.00001 0.00004 0.00001 0.00005 2.72585 R10 2.49241 0.00000 -0.00004 0.00003 -0.00001 2.49240 R11 2.56238 -0.00001 0.00006 -0.00005 0.00001 2.56239 R12 2.49187 0.00001 -0.00008 0.00012 0.00004 2.49191 R13 2.45965 -0.00003 -0.00001 -0.00003 -0.00005 2.45960 R14 2.60087 0.00000 0.00003 0.00000 0.00003 2.60091 R15 2.19099 -0.00002 0.00002 -0.00002 -0.00001 2.19099 R16 2.03606 -0.00000 -0.00003 0.00003 0.00000 2.03606 R17 2.03571 -0.00001 0.00001 -0.00001 0.00000 2.03571 R18 2.92508 -0.00002 0.00008 -0.00012 -0.00004 2.92504 R19 2.05276 0.00001 -0.00000 0.00002 0.00002 2.05278 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94860 -0.00002 -0.00006 0.00002 -0.00004 2.94856 R22 2.86648 -0.00001 -0.00009 0.00001 -0.00008 2.86640 R23 2.88948 -0.00001 -0.00001 -0.00003 -0.00004 2.88944 R24 2.83384 0.00001 -0.00011 0.00010 -0.00000 2.83384 R25 2.05902 0.00001 -0.00000 0.00002 0.00002 2.05904 R26 2.05670 -0.00000 -0.00001 -0.00000 -0.00001 2.05669 R27 2.05667 0.00000 0.00002 0.00000 0.00003 2.05670 R28 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58396 0.00000 0.00001 -0.00001 0.00001 2.58397 R30 2.03356 0.00000 -0.00002 0.00001 -0.00001 2.03355 R31 2.77041 -0.00001 0.00004 -0.00005 -0.00001 2.77040 R32 2.69663 0.00001 -0.00001 0.00003 0.00003 2.69665 R33 2.64351 -0.00001 0.00000 -0.00001 -0.00001 2.64350 R34 2.64240 -0.00001 -0.00003 -0.00001 -0.00005 2.64235 R35 2.60990 -0.00001 0.00004 -0.00003 0.00001 2.60991 R36 2.04203 0.00000 -0.00001 0.00001 0.00000 2.04203 R37 2.64324 -0.00001 -0.00004 -0.00000 -0.00004 2.64320 R38 2.04118 0.00000 -0.00002 0.00001 -0.00001 2.04117 R39 2.64092 -0.00001 -0.00003 -0.00000 -0.00003 2.64089 R40 2.61220 -0.00000 0.00004 -0.00002 0.00002 2.61222 R41 2.04142 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04025 0.00001 -0.00002 0.00002 0.00000 2.04025 R43 2.62876 -0.00000 0.00001 -0.00001 -0.00000 2.62876 R44 2.62670 0.00001 -0.00004 0.00004 0.00000 2.62670 R45 2.61243 -0.00001 -0.00005 0.00000 -0.00004 2.61239 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03738 R47 2.61190 -0.00001 0.00003 -0.00003 -0.00001 2.61189 R48 2.62290 0.00001 -0.00002 0.00002 -0.00000 2.62289 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60859 0.00000 0.00002 -0.00000 0.00002 2.60861 R51 2.04057 0.00000 -0.00001 0.00001 0.00000 2.04057 A1 1.56210 0.00000 -0.00008 0.00007 -0.00001 1.56209 A2 1.85447 -0.00000 0.00011 -0.00013 -0.00002 1.85445 A3 1.91574 0.00000 0.00018 -0.00016 0.00002 1.91576 A4 2.12750 -0.00002 -0.00024 0.00014 -0.00010 2.12740 A5 2.23732 0.00002 0.00005 0.00001 0.00006 2.23738 A6 1.78483 -0.00001 -0.00033 0.00030 -0.00003 1.78481 A7 1.78534 -0.00001 -0.00027 0.00023 -0.00004 1.78530 A8 1.95797 0.00001 -0.00002 0.00006 0.00003 1.95800 A9 2.01148 0.00001 0.00037 -0.00034 0.00003 2.01151 A10 2.12123 -0.00000 -0.00018 0.00019 0.00002 2.12124 A11 2.15045 -0.00001 -0.00019 0.00014 -0.00005 2.15040 A12 1.92735 0.00000 0.00005 -0.00004 0.00001 1.92736 A13 2.13885 0.00001 -0.00002 -0.00001 -0.00003 2.13882 A14 2.21691 -0.00001 -0.00002 0.00004 0.00002 2.21693 A15 1.97140 0.00000 0.00008 -0.00010 -0.00001 1.97138 A16 1.87805 -0.00000 -0.00002 0.00001 -0.00001 1.87804 A17 1.88565 -0.00000 -0.00010 0.00001 -0.00008 1.88557 A18 1.93267 0.00001 0.00002 0.00005 0.00007 1.93274 A19 1.89604 -0.00001 0.00007 -0.00006 0.00000 1.89605 A20 1.89835 0.00000 -0.00007 0.00010 0.00003 1.89838 A21 1.91364 -0.00000 0.00010 -0.00012 -0.00002 1.91361 A22 1.92787 0.00000 -0.00019 0.00013 -0.00006 1.92781 A23 1.86748 -0.00001 -0.00002 -0.00003 -0.00005 1.86743 A24 1.90079 -0.00001 0.00004 -0.00001 0.00003 1.90082 A25 1.93948 0.00001 0.00008 -0.00004 0.00004 1.93952 A26 1.91465 0.00001 -0.00002 0.00007 0.00005 1.91470 A27 1.94179 0.00000 0.00003 0.00003 0.00006 1.94185 A28 1.91620 0.00001 -0.00030 0.00035 0.00005 1.91625 A29 1.87958 -0.00000 0.00006 -0.00009 -0.00003 1.87955 A30 1.91631 -0.00001 0.00012 -0.00013 -0.00002 1.91630 A31 1.91167 0.00000 0.00006 -0.00006 0.00000 1.91167 A32 1.89745 -0.00000 0.00003 -0.00010 -0.00007 1.89738 A33 1.91848 -0.00001 0.00011 -0.00006 0.00005 1.91853 A34 1.92614 -0.00000 -0.00001 -0.00000 -0.00001 1.92613 A35 1.92870 0.00000 -0.00010 0.00006 -0.00003 1.92867 A36 1.89858 0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89717 0.00000 0.00003 -0.00001 0.00002 1.89719 A38 1.89413 -0.00000 -0.00004 0.00001 -0.00002 1.89410 A39 1.98590 -0.00001 0.00007 -0.00008 -0.00001 1.98589 A40 2.15131 -0.00002 -0.00022 0.00001 -0.00020 2.15111 A41 2.14594 0.00002 0.00015 0.00007 0.00022 2.14616 A42 1.92937 -0.00000 0.00010 -0.00007 0.00003 1.92941 A43 2.10533 0.00000 -0.00008 0.00004 -0.00004 2.10529 A44 2.24835 0.00000 -0.00002 0.00004 0.00001 2.24836 A45 1.98938 -0.00001 -0.00007 0.00002 -0.00005 1.98933 A46 2.08560 -0.00001 0.00008 -0.00005 0.00003 2.08563 A47 2.20818 0.00001 -0.00002 0.00003 0.00001 2.20819 A48 2.11560 0.00001 0.00003 0.00000 0.00003 2.11563 A49 2.09190 -0.00000 0.00005 -0.00002 0.00003 2.09193 A50 2.07568 -0.00000 -0.00008 0.00002 -0.00006 2.07562 A51 2.10829 0.00000 0.00004 -0.00002 0.00003 2.10832 A52 2.09863 0.00000 0.00000 0.00002 0.00003 2.09865 A53 2.07619 -0.00000 -0.00005 -0.00001 -0.00005 2.07613 A54 2.08990 0.00001 0.00001 0.00001 0.00003 2.08993 A55 2.09986 -0.00000 0.00001 -0.00001 -0.00001 2.09985 A56 2.09340 -0.00000 -0.00002 0.00000 -0.00002 2.09338 A57 2.09371 0.00001 0.00001 0.00002 0.00003 2.09374 A58 2.09494 -0.00000 0.00003 -0.00001 0.00002 2.09496 A59 2.09454 -0.00001 -0.00004 -0.00001 -0.00005 2.09449 A60 2.08971 0.00000 0.00001 0.00001 0.00002 2.08973 A61 2.09335 -0.00000 -0.00001 0.00000 -0.00001 2.09334 A62 2.10013 -0.00000 -0.00000 -0.00001 -0.00001 2.10011 A63 2.10824 0.00000 0.00005 -0.00001 0.00004 2.10827 A64 2.08209 0.00000 -0.00004 0.00004 -0.00000 2.08209 A65 2.09284 -0.00001 -0.00000 -0.00003 -0.00004 2.09280 A66 2.10370 -0.00001 0.00002 -0.00001 0.00001 2.10371 A67 2.13468 0.00001 -0.00003 -0.00000 -0.00003 2.13466 A68 2.04478 0.00000 0.00001 0.00001 0.00002 2.04480 A69 2.08944 -0.00001 -0.00000 -0.00003 -0.00003 2.08941 A70 2.09037 0.00001 0.00005 0.00001 0.00007 2.09044 A71 2.10338 -0.00000 -0.00005 0.00001 -0.00004 2.10334 A72 2.06841 -0.00000 -0.00002 -0.00001 -0.00003 2.06838 A73 2.07464 -0.00001 0.00002 -0.00004 -0.00002 2.07461 A74 2.14014 0.00001 0.00000 0.00005 0.00005 2.14019 A75 2.06266 -0.00001 -0.00000 -0.00003 -0.00003 2.06263 A76 2.09990 0.00000 0.00000 0.00003 0.00003 2.09994 A77 2.12062 0.00000 -0.00000 -0.00000 -0.00000 2.12061 A78 2.07781 0.00000 -0.00001 0.00002 0.00001 2.07782 A79 2.12173 -0.00000 0.00001 -0.00001 0.00000 2.12173 A80 2.08364 -0.00000 -0.00000 -0.00001 -0.00001 2.08363 A81 2.07382 0.00001 -0.00001 0.00002 0.00001 2.07383 A82 2.05765 0.00000 0.00001 -0.00000 0.00001 2.05767 A83 2.15153 -0.00001 -0.00000 -0.00002 -0.00002 2.15151 A84 3.14183 -0.00003 0.00010 -0.00033 -0.00023 3.14160 A85 3.14085 0.00004 -0.00045 0.00080 0.00035 3.14120 D1 0.00079 -0.00001 -0.00031 -0.00006 -0.00037 0.00042 D2 3.13376 -0.00001 -0.00012 -0.00026 -0.00039 3.13337 D3 0.00510 0.00001 0.00024 0.00013 0.00036 0.00546 D4 -3.12061 0.00000 0.00011 -0.00009 0.00002 -3.12060 D5 1.24496 -0.00001 -0.00078 0.00028 -0.00050 1.24446 D6 -0.84988 0.00001 -0.00077 0.00028 -0.00049 -0.85037 D7 -2.93311 0.00000 -0.00064 0.00014 -0.00049 -2.93360 D8 0.00643 -0.00000 0.00010 -0.00006 0.00004 0.00647 D9 3.07628 -0.00000 -0.00005 -0.00015 -0.00020 3.07609 D10 -0.00815 0.00000 -0.00010 0.00004 -0.00006 -0.00820 D11 -3.13756 0.00001 -0.00012 0.00001 -0.00010 -3.13767 D12 -3.07223 0.00000 0.00008 0.00013 0.00021 -3.07203 D13 0.08153 0.00001 0.00006 0.00010 0.00016 0.08169 D14 -1.34767 0.00001 -0.00019 0.00010 -0.00009 -1.34776 D15 2.79697 -0.00000 -0.00026 0.00010 -0.00016 2.79681 D16 0.75006 -0.00000 -0.00012 -0.00003 -0.00015 0.74991 D17 1.70799 0.00001 -0.00037 -0.00001 -0.00038 1.70761 D18 -0.43055 -0.00000 -0.00044 -0.00001 -0.00045 -0.43100 D19 -2.47746 -0.00000 -0.00030 -0.00014 -0.00044 -2.47790 D20 -0.00288 0.00000 -0.00008 0.00007 -0.00001 -0.00289 D21 3.13058 -0.00000 0.00008 -0.00018 -0.00009 3.13049 D22 -0.00177 -0.00000 0.00002 -0.00004 -0.00002 -0.00179 D23 -3.13508 0.00000 -0.00014 0.00021 0.00006 -3.13501 D24 0.00585 0.00000 0.00005 -0.00000 0.00005 0.00589 D25 3.13459 -0.00001 0.00006 0.00003 0.00010 3.13468 D26 -0.00648 0.00001 0.00030 -0.00003 0.00027 -0.00621 D27 -3.13947 0.00000 0.00011 0.00018 0.00029 -3.13919 D28 0.01064 0.00000 -0.00011 0.00013 0.00002 0.01066 D29 -3.13850 -0.00000 -0.00005 0.00006 0.00002 -3.13848 D30 1.25043 -0.00001 0.00017 -0.00021 -0.00003 1.25040 D31 -2.92147 -0.00001 0.00003 -0.00013 -0.00010 -2.92157 D32 -0.81043 -0.00000 0.00008 -0.00007 0.00002 -0.81042 D33 -2.92503 -0.00000 0.00023 -0.00023 -0.00000 -2.92503 D34 -0.81374 -0.00001 0.00008 -0.00015 -0.00007 -0.81381 D35 1.29730 0.00000 0.00013 -0.00009 0.00005 1.29734 D36 -0.84135 0.00000 0.00020 -0.00012 0.00008 -0.84127 D37 1.26994 -0.00000 0.00005 -0.00004 0.00001 1.26995 D38 -2.90220 0.00001 0.00011 0.00002 0.00013 -2.90208 D39 -0.98062 0.00000 -0.00011 0.00013 0.00002 -0.98060 D40 1.14429 -0.00000 -0.00014 0.00022 0.00008 1.14437 D41 -3.07572 0.00000 -0.00024 0.00024 0.00000 -3.07571 D42 -3.08316 0.00001 -0.00014 0.00020 0.00007 -3.08310 D43 -0.95825 0.00001 -0.00017 0.00029 0.00012 -0.95813 D44 1.10492 0.00001 -0.00027 0.00032 0.00005 1.10497 D45 1.07383 0.00000 -0.00025 0.00021 -0.00004 1.07380 D46 -3.08444 -0.00000 -0.00028 0.00030 0.00002 -3.08442 D47 -1.02127 -0.00000 -0.00038 0.00033 -0.00005 -1.02132 D48 0.08565 -0.00000 -0.00024 0.00001 -0.00023 0.08542 D49 -3.06264 -0.00000 -0.00021 0.00001 -0.00020 -3.06284 D50 2.17423 -0.00000 -0.00008 -0.00018 -0.00026 2.17397 D51 -0.97406 -0.00001 -0.00005 -0.00018 -0.00023 -0.97429 D52 -2.00608 -0.00000 0.00001 -0.00017 -0.00016 -2.00624 D53 1.12881 -0.00001 0.00004 -0.00017 -0.00013 1.12868 D54 1.02065 0.00000 0.00041 -0.00000 0.00041 1.02106 D55 3.11475 -0.00000 0.00048 -0.00004 0.00044 3.11518 D56 -1.07333 0.00000 0.00037 0.00001 0.00038 -1.07295 D57 -1.10420 -0.00000 0.00070 -0.00038 0.00032 -1.10388 D58 0.98990 -0.00000 0.00076 -0.00042 0.00034 0.99024 D59 3.08501 -0.00000 0.00065 -0.00036 0.00029 3.08530 D60 3.09664 0.00000 0.00055 -0.00013 0.00041 3.09706 D61 -1.09245 0.00000 0.00062 -0.00018 0.00044 -1.09201 D62 1.00267 0.00000 0.00050 -0.00012 0.00038 1.00305 D63 2.29657 0.00001 0.00050 0.00043 0.00093 2.29750 D64 -0.85443 0.00001 0.00071 0.00020 0.00091 -0.85353 D65 -1.84654 0.00001 0.00042 0.00061 0.00102 -1.84552 D66 1.28564 0.00001 0.00062 0.00038 0.00100 1.28664 D67 0.24450 0.00000 0.00058 0.00039 0.00098 0.24547 D68 -2.90651 0.00001 0.00079 0.00017 0.00096 -2.90555 D69 -0.00986 -0.00001 -0.00012 -0.00017 -0.00029 -0.01016 D70 3.13991 -0.00001 -0.00020 -0.00009 -0.00029 3.13962 D71 3.11419 0.00000 0.00001 0.00007 0.00009 3.11428 D72 -0.01922 0.00000 -0.00006 0.00015 0.00009 -0.01913 D73 2.94726 0.00001 0.00104 0.00023 0.00127 2.94853 D74 -0.19315 0.00001 0.00102 0.00025 0.00126 -0.19189 D75 -0.20291 0.00001 0.00111 0.00015 0.00127 -0.20164 D76 2.93986 0.00001 0.00109 0.00017 0.00126 2.94112 D77 3.13773 0.00000 0.00001 0.00001 0.00002 3.13775 D78 -0.01767 0.00000 0.00004 -0.00000 0.00004 -0.01763 D79 -0.00504 0.00000 0.00003 0.00000 0.00003 -0.00501 D80 3.12275 0.00000 0.00006 -0.00001 0.00005 3.12280 D81 -3.14047 -0.00000 0.00004 -0.00004 0.00000 -3.14047 D82 -0.00585 0.00000 -0.00002 0.00004 0.00002 -0.00582 D83 0.00228 -0.00000 0.00002 -0.00003 -0.00001 0.00227 D84 3.13690 0.00000 -0.00004 0.00005 0.00001 3.13691 D85 0.00452 0.00000 -0.00006 0.00003 -0.00003 0.00449 D86 3.13883 -0.00000 0.00001 -0.00002 -0.00001 3.13881 D87 -3.12344 0.00000 -0.00010 0.00005 -0.00005 -3.12349 D88 0.01087 -0.00000 -0.00003 -0.00000 -0.00003 0.01083 D89 3.13787 -0.00000 0.00004 -0.00005 -0.00000 3.13786 D90 -0.00122 -0.00000 0.00005 -0.00004 0.00001 -0.00122 D91 0.00354 -0.00000 -0.00002 0.00000 -0.00002 0.00352 D92 -3.13555 -0.00000 -0.00002 0.00001 -0.00001 -3.13556 D93 -3.14058 0.00000 0.00001 0.00002 0.00003 -3.14056 D94 0.00360 0.00000 0.00001 -0.00001 -0.00001 0.00359 D95 -0.00149 0.00000 0.00000 0.00001 0.00002 -0.00148 D96 -3.14050 -0.00000 0.00000 -0.00002 -0.00001 -3.14051 D97 0.00094 -0.00000 -0.00004 0.00002 -0.00002 0.00092 D98 -3.13364 -0.00000 0.00003 -0.00006 -0.00004 -3.13367 D99 3.13994 0.00000 -0.00004 0.00005 0.00002 3.13995 D100 0.00536 -0.00000 0.00003 -0.00003 -0.00000 0.00535 D101 3.13378 -0.00000 0.00003 -0.00003 0.00000 3.13378 D102 -0.00908 -0.00000 0.00008 -0.00007 0.00002 -0.00907 D103 -0.00145 0.00000 -0.00000 -0.00002 -0.00002 -0.00147 D104 3.13887 -0.00000 0.00005 -0.00006 -0.00001 3.13886 D105 0.02855 -0.00000 0.00004 -0.00006 -0.00002 0.02853 D106 -3.13396 0.00000 0.00005 -0.00000 0.00005 -3.13391 D107 -3.11953 -0.00000 0.00007 -0.00006 0.00001 -3.11953 D108 0.00115 -0.00000 0.00008 -0.00001 0.00008 0.00122 D109 3.14131 -0.00000 -0.00001 -0.00001 -0.00003 3.14129 D110 -0.00131 0.00000 -0.00011 0.00007 -0.00004 -0.00135 D111 0.00100 0.00000 -0.00007 0.00003 -0.00004 0.00096 D112 3.14156 0.00000 -0.00016 0.00011 -0.00006 3.14151 D113 -3.13828 -0.00000 0.00004 -0.00000 0.00004 -3.13824 D114 -0.00099 0.00000 -0.00001 0.00004 0.00002 -0.00097 D115 0.00435 -0.00000 0.00014 -0.00008 0.00006 0.00440 D116 -3.14155 0.00000 0.00008 -0.00004 0.00004 -3.14151 D117 -0.00453 0.00000 -0.00005 0.00005 -0.00000 -0.00453 D118 3.13427 0.00000 -0.00007 0.00005 -0.00002 3.13425 D119 3.14142 0.00000 0.00000 0.00001 0.00001 3.14144 D120 -0.00296 0.00000 -0.00002 0.00001 -0.00000 -0.00296 D121 3.12276 0.00000 -0.00004 0.00005 0.00001 3.12277 D122 0.00190 -0.00000 -0.00006 -0.00001 -0.00007 0.00183 D123 -0.01610 0.00000 -0.00002 0.00005 0.00002 -0.01608 D124 -3.13696 -0.00000 -0.00004 -0.00001 -0.00005 -3.13701 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008967 0.000006 NO RMS Displacement 0.001492 0.000004 NO Predicted change in Energy=-1.213201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901255 8.106049 6.707899 2 9 0 -1.698510 11.029718 3.032483 3 9 0 2.322855 9.170245 -0.073166 4 8 0 1.177798 8.316278 4.493247 5 7 0 1.078152 11.287927 4.980669 6 7 0 2.363987 11.072772 5.325980 7 7 0 2.155963 13.026839 4.211376 8 7 0 -0.480380 7.325642 6.511596 9 7 0 3.576094 4.011410 12.027295 10 6 0 2.966174 12.142798 4.844342 11 6 0 0.975067 12.449219 4.314887 12 6 0 0.046082 10.314357 5.240821 13 6 0 0.063673 9.133903 4.239772 14 6 0 -1.257646 8.318843 4.395838 15 6 0 -1.260934 7.088893 3.487473 16 6 0 -1.427484 7.895597 5.824414 17 6 0 -2.169350 7.377434 8.073164 18 6 0 -0.876672 7.028531 7.795726 19 6 0 2.819861 4.522163 11.312104 20 6 0 0.069298 6.385161 8.712493 21 6 0 -0.207515 6.273529 10.079162 22 6 0 0.687889 5.661681 10.934351 23 6 0 1.889298 5.151190 10.431916 24 6 0 2.179230 5.259938 9.069158 25 6 0 1.273911 5.871551 8.222307 26 6 0 0.193164 9.629656 2.812099 27 6 0 1.222290 9.172015 1.995663 28 6 0 1.318863 9.628093 0.694224 29 6 0 0.424841 10.532867 0.153438 30 6 0 -0.604063 10.999422 0.959763 31 6 0 -0.697861 10.541754 2.258723 32 1 0 4.026704 12.293060 4.960840 33 1 0 0.035116 12.823903 3.945332 34 1 0 0.992105 7.854556 5.328886 35 1 0 -2.084874 8.974135 4.124707 36 1 0 -2.725846 7.235798 8.983251 37 1 0 -1.124083 6.678430 10.483694 38 1 0 0.467335 5.582048 11.988734 39 1 0 3.106977 4.864411 8.682086 40 1 0 1.491710 5.950579 7.167805 41 1 0 1.938888 8.465588 2.382738 42 1 0 0.535469 10.864111 -0.868147 43 1 0 -1.328920 11.712096 0.595482 44 1 0 -0.908761 10.831353 5.209138 45 1 0 0.198405 9.922011 6.243417 46 1 0 -0.410571 6.451717 3.722856 47 1 0 -2.176452 6.517260 3.627433 48 1 0 -1.195381 7.386482 2.442485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848001 0.000000 3 F 8.625930 5.410552 0.000000 4 O 4.646240 4.215417 4.784616 0.000000 5 N 5.379902 3.401758 5.619174 3.013007 0.000000 6 N 6.199509 4.665390 5.724690 3.114281 1.348667 7 N 7.484801 4.498360 5.767015 4.819299 2.185704 8 N 2.551119 5.225729 7.390519 2.793679 4.524651 9 N 9.328349 12.569198 13.213832 9.002532 10.432754 10 C 7.361719 5.126506 5.782025 4.238374 2.077021 11 C 6.294085 3.287486 5.641207 4.141753 1.342569 12 C 3.964308 2.903807 5.893313 2.414947 1.442459 13 C 3.992359 2.856037 4.868949 1.405004 2.493575 14 C 2.844707 3.066259 5.789376 2.437392 3.822753 15 C 3.754517 3.991063 5.463855 2.909547 5.033174 16 C 1.731137 4.206073 7.104310 2.955752 4.300933 17 C 1.711874 6.242542 9.474005 4.990053 5.949937 18 C 2.538375 6.274822 8.760329 4.097011 5.467022 19 C 8.171543 11.459322 12.307561 7.974239 9.428477 20 C 3.975430 7.547156 9.488046 4.770746 6.243510 21 C 4.688260 8.631343 10.856495 6.106910 7.265793 22 C 6.059686 9.846332 11.668272 6.983890 8.200810 23 C 6.748992 10.108465 11.256000 6.766964 8.248248 24 C 6.283885 9.206990 9.944507 5.593124 7.366462 25 C 4.971763 7.897864 8.988690 4.460024 6.315352 26 C 5.203275 2.363720 3.615438 2.349623 2.869802 27 C 6.351777 3.613465 2.343352 2.640491 3.661711 28 C 7.502687 4.066516 1.344065 4.021609 4.602892 29 C 7.740369 3.611701 2.347455 4.930939 4.929412 30 C 6.832991 2.344121 3.602732 4.781193 4.368154 31 C 5.530169 1.355770 4.055054 3.669324 3.334664 32 H 8.281297 6.171926 6.164113 4.914235 3.115227 33 H 6.205819 2.656662 5.893327 4.682374 2.125810 34 H 4.138016 4.753371 5.717001 0.972605 3.452057 35 H 2.844807 2.359587 6.090048 3.348676 4.011364 36 H 2.442404 7.131682 10.547519 6.046983 6.849147 37 H 4.410563 8.647787 11.381468 6.623190 7.508701 38 H 6.753162 10.704318 12.720359 8.010186 9.057766 39 H 7.106651 9.644777 9.788232 5.760511 7.686233 40 H 4.914846 7.285331 7.967980 3.584457 5.782896 41 H 6.501020 4.497510 2.583686 2.248511 3.931376 42 H 8.764385 4.498111 2.587649 5.970644 5.889209 43 H 7.268937 2.557578 4.499284 5.745241 5.020337 44 H 3.693724 2.323979 6.411346 3.345419 2.051458 45 H 3.622341 3.890424 6.706538 2.569179 2.057720 46 H 4.225021 4.805569 5.410341 2.567684 5.214146 47 H 3.541025 4.576534 6.401291 3.903472 5.931523 48 H 4.649897 3.724836 4.678493 3.271411 5.180020 6 7 8 9 10 6 N 0.000000 7 N 2.259202 0.000000 8 N 4.851504 6.689168 0.000000 9 N 9.810182 12.015961 7.606711 0.000000 10 C 1.318923 1.355956 6.153329 10.866751 0.000000 11 C 2.201366 1.318664 5.761502 11.723617 2.082960 12 C 2.440313 3.587327 3.290053 9.911830 3.468044 13 C 3.198515 4.419664 2.954147 9.961052 4.224152 14 C 4.643868 5.818245 2.463132 10.007904 5.715281 15 C 5.691348 6.889007 3.132193 10.285733 6.726922 16 C 4.971733 6.463175 1.301565 8.865575 6.188981 17 C 6.461709 8.095524 2.300826 7.744379 7.714116 18 C 5.740853 7.617357 1.376340 6.843707 7.045129 19 C 8.885493 11.099126 6.464980 1.159420 9.996370 20 C 6.221557 8.290121 2.455728 5.377753 7.516972 21 C 7.227592 9.253331 3.729467 4.819554 8.480799 22 C 7.971389 10.079642 4.867688 3.501378 9.180614 23 C 7.833330 10.039526 5.070752 2.586429 9.014612 24 C 6.916253 9.160968 4.228685 3.501518 8.114315 25 C 6.052246 8.250075 2.849289 4.820592 7.321403 26 C 3.621415 4.165502 4.410037 11.310559 4.258577 27 C 4.000920 4.543214 5.167381 11.524143 4.470085 28 C 4.963118 4.962113 6.510021 12.848375 5.124535 29 C 5.550403 5.067893 7.178572 13.908569 5.572687 30 C 5.280014 4.722409 6.658439 13.740317 5.398505 31 C 4.366343 4.258263 5.336441 12.503483 4.761714 32 H 2.094530 2.144715 6.884322 10.896034 1.077439 33 H 3.224327 2.147081 6.089526 12.470633 3.140578 34 H 3.498426 5.418109 1.961317 8.143430 4.745603 35 H 5.063566 5.866568 3.314991 10.914490 6.005946 36 H 7.348769 8.952039 3.340550 7.705669 8.579528 37 H 7.620951 9.508048 4.075635 5.620263 8.853915 38 H 8.839549 10.897875 5.825575 3.483213 10.016485 39 H 7.096424 9.355047 4.861874 3.483978 8.229399 40 H 5.512717 7.697737 2.492097 5.632023 6.776142 41 H 3.954844 4.918948 4.919329 10.748843 4.542762 42 H 6.461750 5.753690 8.247019 14.916345 6.338446 43 H 6.035221 5.191112 7.413595 14.630313 6.056909 44 H 3.283719 3.899772 3.764295 10.635451 4.107077 45 H 2.618336 4.195376 2.696999 8.932930 3.814426 46 H 5.623373 7.075166 2.923300 9.529549 6.711820 47 H 6.652318 7.841264 3.442170 10.484691 7.718429 48 H 5.879828 6.795153 4.131899 11.226160 6.760917 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439128 1.547863 0.000000 14 C 4.695910 2.528988 1.560309 0.000000 15 C 5.866635 3.896939 2.550020 1.529024 0.000000 16 C 5.365296 2.891778 2.503606 1.499604 2.477863 17 C 7.052305 4.642825 4.771422 3.903867 4.683699 18 C 6.702912 4.263293 4.238118 3.656402 4.325776 19 C 10.733244 8.837638 8.881587 8.881192 9.190530 20 C 7.545340 5.243246 5.249843 4.912577 5.437425 21 C 8.530211 6.308894 6.507976 6.130763 6.724944 22 C 9.485276 7.380759 7.567256 7.321050 7.828847 23 C 9.566352 7.550047 7.585352 7.508097 7.867906 24 C 8.702808 6.689816 6.542641 6.558119 6.806982 25 C 7.656563 5.489568 5.288497 5.199989 5.506906 26 C 3.289328 2.527675 1.516836 2.516210 3.004332 27 C 4.022436 3.635858 2.525841 3.555113 3.568094 28 C 4.602842 4.771004 3.793500 4.696221 4.572213 29 C 4.614414 5.106141 4.334244 5.072537 5.081199 30 C 3.981510 4.384000 3.832035 4.406733 4.702450 31 C 3.265719 3.081893 2.546868 3.134000 3.707981 32 H 3.123160 4.454100 5.119162 6.636112 7.563945 33 H 1.077250 2.824222 3.701839 4.708477 5.897433 34 H 4.705254 2.636918 1.919605 2.479419 3.008858 35 H 4.634180 2.753703 2.157550 1.089599 2.153853 36 H 7.916447 5.582732 5.821066 4.936897 5.689563 37 H 8.704173 6.486677 6.813712 6.306408 7.009587 38 H 10.310371 8.252668 8.533758 8.253343 8.805051 39 H 9.008151 7.135356 6.872002 7.025308 7.142197 40 H 7.116066 4.984543 4.554802 4.566337 4.734728 41 H 4.531167 3.894779 2.722435 3.780467 3.654392 42 H 5.437799 6.153147 5.413599 6.115815 6.037446 43 H 4.436855 5.042169 4.676242 5.095287 5.453644 44 H 2.639315 1.086284 2.183262 2.663810 4.134508 45 H 3.272493 1.087353 2.157280 2.846714 4.213247 46 H 6.183892 4.175253 2.772405 2.157915 1.088355 47 H 6.752244 4.686216 3.498563 2.163412 1.088360 48 H 5.817908 4.236079 2.805163 2.165355 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.423991 0.000000 18 C 2.222895 1.367378 0.000000 19 C 7.715875 6.598146 5.684290 0.000000 20 C 3.586470 2.530789 1.466031 4.218333 0.000000 21 C 4.714054 3.015200 2.496374 3.708428 1.398882 22 C 5.964615 4.392496 3.763921 2.446733 2.417174 23 C 6.305702 5.195431 4.257288 1.427008 2.791326 24 C 5.521181 4.938212 3.753410 2.446534 2.417674 25 C 4.140553 3.761113 2.479028 3.709131 1.398274 26 C 3.835037 6.191348 5.722494 10.258465 6.734742 27 C 4.828031 7.187472 6.529999 10.534203 7.362863 28 C 6.071476 8.466514 7.874606 11.876990 8.739031 29 C 6.522751 8.911153 8.507577 12.898857 9.517737 30 C 5.828944 8.134458 7.910289 12.682630 9.047080 31 C 4.499851 6.781292 6.559962 11.426878 7.714723 32 H 7.059150 8.499472 7.732718 10.108504 8.039852 33 H 5.473423 7.180717 7.017351 11.443034 8.011516 34 H 2.470150 4.213491 3.203114 7.088330 3.802564 35 H 2.117643 4.259918 4.326835 9.774208 5.691311 36 H 3.478409 1.076108 2.207402 6.598654 2.934233 37 H 4.825187 2.718795 2.721940 4.570606 2.155763 38 H 6.851400 5.050466 4.634651 2.667502 3.396642 39 H 6.157573 5.875857 4.619363 2.667689 3.397219 40 H 3.756260 4.032240 2.676846 4.580346 2.144337 41 H 4.847936 7.102299 6.268408 9.801035 6.920213 42 H 7.579950 9.970958 9.579588 13.921109 10.586169 43 H 6.474343 8.683970 8.601384 13.555571 9.809032 44 H 3.044060 4.660610 4.599230 9.537017 5.744451 45 H 2.631622 3.927991 3.455095 7.856333 4.315358 46 H 2.745077 4.782827 4.139835 8.470865 5.013101 47 H 2.699536 4.528186 4.396077 9.380710 5.560457 48 H 3.427903 5.714302 5.374652 10.148726 6.474184 21 22 23 24 25 21 C 0.000000 22 C 1.381107 0.000000 23 C 2.404310 1.398723 0.000000 24 C 2.782809 2.421660 1.397497 0.000000 25 C 2.409174 2.782562 2.404162 1.382327 0.000000 26 C 8.014633 9.053208 8.999731 7.886044 6.675457 27 C 8.705660 9.618117 9.369221 8.139681 7.047470 28 C 10.082658 10.999580 10.732694 9.484753 8.413422 29 C 10.819512 11.833248 11.694196 10.505795 9.357107 30 C 10.278850 11.386529 11.407908 10.317494 9.086606 31 C 8.922861 10.049972 10.126829 9.086102 7.827070 32 H 8.964406 9.529203 9.247026 8.352020 7.710435 33 H 8.977201 10.028456 10.216863 9.384263 8.256048 34 H 5.148189 6.026814 5.844147 4.704353 3.519035 35 H 6.802446 8.064231 8.377938 7.511686 6.139853 36 H 2.910150 4.235354 5.267236 5.288778 4.293980 37 H 1.080596 2.126055 3.378699 3.863276 3.393419 38 H 2.140101 1.080143 2.152046 3.399745 3.862686 39 H 3.863068 3.400047 2.151020 1.080269 2.141462 40 H 3.386394 3.862184 3.384010 2.136542 1.079656 41 H 8.285355 9.086087 8.704997 7.419041 6.424313 42 H 11.894076 12.899127 12.734275 11.526436 10.397467 43 H 10.989801 12.147726 12.253891 11.213413 9.952646 44 H 6.706909 7.877364 8.207972 7.448228 6.200232 45 H 5.309344 6.355696 6.569884 5.800293 4.634539 46 H 6.362044 7.337332 7.210566 6.058907 4.839332 47 H 6.749883 7.894778 8.043473 7.082739 5.782284 48 H 7.780320 8.867550 8.851146 7.734532 6.465196 26 27 28 29 30 26 C 0.000000 27 C 1.391080 0.000000 28 C 2.398457 1.382418 0.000000 29 C 2.817435 2.425209 1.382151 0.000000 30 C 2.437822 2.783536 2.376699 1.387976 0.000000 31 C 1.389990 2.373260 2.711017 2.385952 1.380419 32 H 5.138758 5.137892 5.713008 6.259618 6.255087 33 H 3.392995 4.306609 4.736130 4.447381 3.556811 34 H 3.181746 3.591526 4.973158 5.854947 5.614907 35 H 2.709633 3.938188 4.876609 4.949677 4.038746 36 H 7.234245 8.256095 9.528417 9.937963 9.112804 37 H 8.324557 9.152601 10.512004 11.134184 10.471230 38 H 10.033391 10.645153 12.027533 12.829133 12.334263 39 H 8.102754 8.174090 9.470795 10.585986 10.537763 40 H 5.847564 6.099286 7.447230 8.446119 8.271812 41 H 2.141718 1.078136 2.141712 3.396433 3.861576 42 H 3.896827 3.396516 2.140666 1.079628 2.158262 43 H 3.400983 3.862796 3.370990 2.159088 1.079825 44 H 2.898984 4.197761 5.176350 5.237145 4.263599 45 H 3.443754 4.433311 5.668806 6.124726 5.451768 46 H 3.360546 3.612402 4.717300 5.485840 5.324823 47 H 3.995855 4.611056 5.522520 5.912737 5.447811 48 H 2.663927 3.038571 3.795084 4.214807 3.949869 31 32 33 34 35 31 C 0.000000 32 H 5.717518 0.000000 33 H 2.930889 4.152810 0.000000 34 H 4.416211 5.389301 5.246376 0.000000 35 H 2.804128 7.004696 4.398551 3.488740 0.000000 36 H 7.762818 9.346262 8.014390 5.249801 5.199818 37 H 9.097092 9.410451 9.047694 5.695048 6.828623 38 H 10.983145 10.348820 10.831786 7.056433 8.936606 39 H 9.379158 8.359329 9.758416 4.965642 8.038336 40 H 7.069102 7.178018 7.729721 2.693762 5.585185 41 H 3.358316 5.065089 5.006093 3.154290 4.414039 42 H 3.376734 6.943177 5.221180 6.904286 5.947000 43 H 2.129391 6.933727 3.783940 6.532449 4.530268 44 H 2.972086 5.153354 2.541331 3.533971 2.451222 45 H 4.131000 4.682173 3.705244 2.395975 3.255882 46 H 4.353691 7.439307 6.391626 2.552408 3.054074 47 H 4.500683 8.580033 6.690728 3.837064 2.508366 48 H 3.199538 7.595182 5.773927 3.651781 2.478248 36 37 38 39 40 36 H 0.000000 37 H 2.264428 0.000000 38 H 4.686600 2.449450 0.000000 39 H 6.303650 4.943513 4.291460 0.000000 40 H 4.768167 4.285704 4.942319 2.466150 0.000000 41 H 8.175506 8.843145 10.136835 7.349469 5.424215 42 H 10.993220 12.212221 13.899792 11.567887 9.467508 43 H 9.609543 11.097589 13.061784 11.487434 9.184033 44 H 5.520303 6.716701 8.683994 7.986984 5.781055 45 H 4.824280 5.499977 7.205295 6.323465 4.277781 46 H 5.800607 6.802164 8.357738 6.283840 3.967050 47 H 5.431659 6.938427 8.819047 7.496403 5.129403 48 H 6.719126 8.072637 9.856545 7.987725 5.622359 41 42 43 44 45 41 H 0.000000 42 H 4.276769 0.000000 43 H 4.940917 2.517387 0.000000 44 H 4.657734 6.246620 4.715724 0.000000 45 H 4.478313 7.181609 6.118520 1.767046 0.000000 46 H 3.372172 6.437509 6.188329 4.651713 4.332092 47 H 4.720303 6.816147 6.074319 4.766573 4.906694 48 H 3.315370 5.103923 4.705336 4.427601 4.776885 46 47 48 46 H 0.000000 47 H 1.769672 0.000000 48 H 1.768915 1.766960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389398 0.0703991 0.0657506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6715232704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6316701156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000143 -0.000474 0.000619 Rot= 1.000000 0.000019 -0.000005 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2550 453. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975823 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 -0.000005855 -0.000009547 -0.000000125 2 9 0.000002376 0.000010823 0.000007904 3 9 0.000000237 -0.000003678 -0.000006592 4 8 0.000027344 -0.000010196 -0.000003778 5 7 -0.000005785 -0.000008648 0.000000188 6 7 0.000011319 -0.000010040 0.000008031 7 7 0.000010704 -0.000016152 0.000003683 8 7 -0.000015836 0.000010706 -0.000001847 9 7 -0.000021922 -0.000007878 -0.000011473 10 6 -0.000002536 0.000013103 -0.000009882 11 6 0.000002703 -0.000013938 -0.000009860 12 6 0.000002046 -0.000001604 -0.000002974 13 6 -0.000031836 -0.000001686 -0.000004053 14 6 0.000031670 0.000032354 0.000006370 15 6 -0.000020710 0.000001625 0.000003991 16 6 0.000008872 -0.000012239 0.000017841 17 6 -0.000001614 0.000009600 0.000005372 18 6 -0.000002773 -0.000003282 0.000001477 19 6 0.000024771 0.000000170 0.000003030 20 6 -0.000004208 0.000002499 -0.000006256 21 6 0.000002123 -0.000005714 0.000012188 22 6 -0.000018344 0.000007448 -0.000012934 23 6 -0.000006348 -0.000010613 0.000000839 24 6 -0.000011668 0.000000831 -0.000010499 25 6 0.000007737 -0.000007250 -0.000000540 26 6 0.000011348 0.000001039 -0.000003320 27 6 0.000006299 -0.000010432 0.000011810 28 6 -0.000017423 0.000009144 -0.000005731 29 6 0.000017278 -0.000003613 -0.000006232 30 6 -0.000001913 0.000001596 0.000012923 31 6 -0.000008824 0.000002100 -0.000016362 32 1 0.000006715 -0.000006157 -0.000000926 33 1 0.000016794 0.000016851 0.000012333 34 1 -0.000009061 0.000000155 0.000000381 35 1 -0.000001299 0.000005754 0.000003589 36 1 0.000000369 0.000010625 0.000006571 37 1 0.000000399 -0.000001315 0.000003486 38 1 -0.000003601 -0.000001234 0.000003274 39 1 0.000000208 -0.000006973 -0.000006617 40 1 0.000002939 -0.000004837 -0.000001444 41 1 -0.000006070 0.000003715 -0.000000443 42 1 -0.000000244 0.000000835 0.000001667 43 1 0.000000837 0.000004809 0.000001731 44 1 0.000000537 0.000008216 -0.000004048 45 1 0.000004993 -0.000006614 -0.000002235 46 1 0.000000840 0.000004370 0.000002601 47 1 -0.000000159 0.000006232 0.000002282 48 1 -0.000003429 -0.000000957 -0.000005388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032354 RMS 0.000009571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020399 RMS 0.000005588 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.19D-07 DEPred=-1.21D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 4.04D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00320 0.00422 0.00466 0.00788 Eigenvalues --- 0.01095 0.01229 0.01362 0.01673 0.01743 Eigenvalues --- 0.01845 0.01882 0.01928 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02234 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02297 0.02301 0.02314 0.02317 0.02333 Eigenvalues --- 0.02395 0.02505 0.02558 0.02744 0.03673 Eigenvalues --- 0.03736 0.04554 0.04974 0.05136 0.05396 Eigenvalues --- 0.05529 0.05667 0.05697 0.06032 0.06963 Eigenvalues --- 0.07222 0.07786 0.08098 0.09675 0.12722 Eigenvalues --- 0.15642 0.15854 0.15947 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16097 0.16167 0.16456 0.16889 Eigenvalues --- 0.18966 0.19920 0.21073 0.22015 0.22347 Eigenvalues --- 0.22556 0.22958 0.23234 0.23558 0.23843 Eigenvalues --- 0.23952 0.24348 0.24599 0.24990 0.25015 Eigenvalues --- 0.25122 0.25232 0.25602 0.25824 0.26230 Eigenvalues --- 0.29406 0.29596 0.30051 0.30936 0.31159 Eigenvalues --- 0.31808 0.33524 0.34551 0.34890 0.34984 Eigenvalues --- 0.35053 0.35108 0.35190 0.35463 0.35833 Eigenvalues --- 0.35950 0.35990 0.36001 0.36016 0.36037 Eigenvalues --- 0.36262 0.36343 0.36451 0.36491 0.37292 Eigenvalues --- 0.38957 0.40545 0.41206 0.42159 0.42923 Eigenvalues --- 0.43311 0.43982 0.45132 0.46102 0.46708 Eigenvalues --- 0.47287 0.47483 0.47696 0.47869 0.48418 Eigenvalues --- 0.48456 0.48968 0.50035 0.50712 0.53103 Eigenvalues --- 0.53542 0.53930 0.54502 0.56433 0.60235 Eigenvalues --- 0.64261 0.66733 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.34070274D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66138 -0.26211 -0.49640 -0.01008 0.14387 RFO-DIIS coefs: -0.00510 -0.07852 0.03908 0.00789 0.00000 Iteration 1 RMS(Cart)= 0.00171390 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000175 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 3.27138 0.00001 0.00001 0.00002 0.00003 3.27141 R2 3.23497 0.00000 -0.00002 -0.00000 -0.00002 3.23495 R3 2.56203 0.00001 -0.00002 0.00000 -0.00001 2.56202 R4 2.53991 0.00001 0.00006 -0.00001 0.00005 2.53996 R5 2.65507 0.00002 0.00004 0.00005 0.00009 2.65516 R6 1.83796 0.00000 -0.00001 0.00000 -0.00001 1.83795 R7 2.54861 0.00001 -0.00000 0.00003 0.00002 2.54863 R8 2.53709 0.00000 -0.00004 0.00002 -0.00003 2.53706 R9 2.72585 -0.00001 0.00006 -0.00003 0.00002 2.72587 R10 2.49240 0.00001 -0.00001 0.00001 0.00000 2.49241 R11 2.56239 -0.00002 0.00000 -0.00002 -0.00002 2.56237 R12 2.49191 -0.00001 0.00003 -0.00001 0.00002 2.49193 R13 2.45960 -0.00002 -0.00003 -0.00002 -0.00005 2.45955 R14 2.60091 -0.00000 0.00003 -0.00001 0.00002 2.60092 R15 2.19099 -0.00002 -0.00001 -0.00000 -0.00001 2.19097 R16 2.03606 0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03571 -0.00001 -0.00000 -0.00001 -0.00001 2.03570 R18 2.92504 -0.00001 -0.00002 -0.00004 -0.00005 2.92498 R19 2.05278 0.00001 0.00002 0.00001 0.00002 2.05280 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94856 -0.00002 -0.00003 -0.00006 -0.00009 2.94846 R22 2.86640 0.00001 -0.00010 0.00007 -0.00003 2.86638 R23 2.88944 0.00000 -0.00005 0.00003 -0.00001 2.88942 R24 2.83384 0.00002 -0.00002 0.00006 0.00004 2.83388 R25 2.05904 0.00000 0.00001 0.00001 0.00002 2.05907 R26 2.05669 0.00000 -0.00001 0.00001 -0.00000 2.05669 R27 2.05670 -0.00000 0.00004 -0.00003 0.00001 2.05671 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05699 R29 2.58397 0.00000 0.00001 0.00000 0.00001 2.58398 R30 2.03355 0.00000 -0.00002 0.00001 -0.00000 2.03355 R31 2.77040 -0.00001 0.00000 -0.00001 -0.00001 2.77039 R32 2.69665 0.00000 0.00004 -0.00002 0.00002 2.69667 R33 2.64350 0.00001 -0.00002 0.00003 0.00001 2.64352 R34 2.64235 0.00001 -0.00006 0.00006 -0.00000 2.64235 R35 2.60991 -0.00002 0.00002 -0.00004 -0.00002 2.60989 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64320 0.00001 -0.00006 0.00005 -0.00000 2.64320 R38 2.04117 0.00000 -0.00001 0.00001 0.00001 2.04118 R39 2.64089 0.00000 -0.00004 0.00003 -0.00001 2.64087 R40 2.61222 -0.00001 0.00004 -0.00004 -0.00000 2.61222 R41 2.04141 0.00001 -0.00002 0.00002 0.00001 2.04142 R42 2.04025 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62876 -0.00000 -0.00002 0.00002 -0.00000 2.62876 R44 2.62670 0.00001 0.00003 -0.00003 0.00000 2.62670 R45 2.61239 0.00001 -0.00006 0.00005 -0.00001 2.61238 R46 2.03738 -0.00001 0.00001 -0.00003 -0.00001 2.03737 R47 2.61189 -0.00001 -0.00002 0.00000 -0.00002 2.61187 R48 2.62289 0.00001 0.00000 0.00001 0.00002 2.62291 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60861 -0.00001 0.00002 -0.00002 0.00000 2.60862 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00001 0.00001 -0.00000 1.56208 A2 1.85445 -0.00001 -0.00004 -0.00005 -0.00009 1.85437 A3 1.91576 -0.00000 0.00005 -0.00004 0.00002 1.91578 A4 2.12740 -0.00001 -0.00012 0.00006 -0.00006 2.12735 A5 2.23738 0.00001 0.00005 -0.00002 0.00004 2.23742 A6 1.78481 -0.00000 -0.00009 0.00005 -0.00004 1.78477 A7 1.78530 0.00001 -0.00009 0.00006 -0.00002 1.78528 A8 1.95800 0.00001 0.00005 -0.00002 0.00003 1.95804 A9 2.01151 0.00000 0.00010 -0.00006 0.00004 2.01155 A10 2.12124 -0.00000 -0.00002 0.00002 -0.00000 2.12124 A11 2.15040 -0.00000 -0.00008 0.00004 -0.00004 2.15036 A12 1.92736 0.00000 0.00002 -0.00001 0.00001 1.92737 A13 2.13882 0.00001 -0.00001 0.00006 0.00005 2.13888 A14 2.21693 -0.00001 -0.00001 -0.00005 -0.00006 2.21687 A15 1.97138 0.00000 0.00003 -0.00004 -0.00002 1.97137 A16 1.87804 0.00000 -0.00002 -0.00002 -0.00003 1.87801 A17 1.88557 -0.00000 -0.00011 0.00009 -0.00002 1.88554 A18 1.93274 0.00000 0.00010 -0.00006 0.00004 1.93278 A19 1.89605 -0.00001 -0.00003 0.00001 -0.00003 1.89602 A20 1.89838 0.00000 0.00003 0.00002 0.00006 1.89844 A21 1.91361 -0.00000 -0.00007 0.00006 -0.00000 1.91361 A22 1.92781 -0.00000 -0.00013 0.00009 -0.00004 1.92777 A23 1.86743 -0.00000 -0.00019 0.00022 0.00004 1.86747 A24 1.90082 -0.00001 0.00010 -0.00013 -0.00003 1.90079 A25 1.93952 0.00000 0.00013 -0.00013 -0.00000 1.93952 A26 1.91470 0.00001 0.00014 -0.00010 0.00004 1.91474 A27 1.94185 -0.00001 0.00006 -0.00005 0.00001 1.94186 A28 1.91625 0.00001 0.00001 0.00011 0.00012 1.91637 A29 1.87955 0.00000 0.00001 -0.00001 -0.00000 1.87955 A30 1.91630 -0.00001 -0.00005 -0.00003 -0.00008 1.91622 A31 1.91167 0.00000 0.00002 -0.00002 -0.00000 1.91167 A32 1.89738 -0.00000 -0.00006 0.00001 -0.00005 1.89733 A33 1.91853 -0.00001 0.00006 -0.00008 -0.00002 1.91852 A34 1.92613 0.00000 0.00000 -0.00001 -0.00000 1.92613 A35 1.92867 0.00001 -0.00006 0.00009 0.00004 1.92871 A36 1.89858 0.00000 -0.00000 0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00002 -0.00002 -0.00001 1.89718 A38 1.89410 -0.00000 -0.00002 0.00001 -0.00001 1.89410 A39 1.98589 -0.00000 -0.00002 0.00000 -0.00001 1.98587 A40 2.15111 0.00000 -0.00017 0.00005 -0.00013 2.15098 A41 2.14616 0.00000 0.00019 -0.00005 0.00013 2.14629 A42 1.92941 -0.00001 0.00005 -0.00003 0.00002 1.92943 A43 2.10529 0.00000 -0.00007 0.00001 -0.00005 2.10524 A44 2.24836 0.00000 0.00002 0.00002 0.00003 2.24840 A45 1.98933 0.00000 -0.00008 0.00004 -0.00004 1.98930 A46 2.08563 -0.00001 0.00005 -0.00004 0.00000 2.08563 A47 2.20819 0.00001 0.00003 0.00000 0.00003 2.20823 A48 2.11563 -0.00000 0.00005 -0.00004 0.00001 2.11564 A49 2.09193 0.00000 0.00004 0.00000 0.00004 2.09198 A50 2.07562 0.00000 -0.00009 0.00004 -0.00005 2.07557 A51 2.10832 -0.00000 0.00004 -0.00002 0.00002 2.10834 A52 2.09865 0.00000 0.00002 0.00003 0.00006 2.09871 A53 2.07613 -0.00000 -0.00006 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0.00000 0.00001 0.00001 -0.00096 D115 0.00440 -0.00000 0.00009 -0.00011 -0.00002 0.00438 D116 -3.14151 -0.00000 0.00004 -0.00005 -0.00001 -3.14152 D117 -0.00453 0.00000 -0.00003 0.00004 0.00001 -0.00452 D118 3.13425 -0.00000 -0.00006 0.00005 -0.00001 3.13424 D119 3.14144 -0.00000 0.00003 -0.00003 -0.00000 3.14143 D120 -0.00296 -0.00000 -0.00001 -0.00002 -0.00002 -0.00299 D121 3.12277 -0.00000 -0.00002 -0.00008 -0.00010 3.12267 D122 0.00183 0.00000 -0.00009 0.00009 -0.00000 0.00183 D123 -0.01608 -0.00000 0.00001 -0.00009 -0.00008 -0.01616 D124 -3.13701 0.00000 -0.00006 0.00007 0.00001 -3.13700 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010634 0.000006 NO RMS Displacement 0.001714 0.000004 NO Predicted change in Energy=-6.506740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901883 8.104769 6.707385 2 9 0 -1.698310 11.030185 3.033099 3 9 0 2.321707 9.170211 -0.073992 4 8 0 1.177505 8.315664 4.492667 5 7 0 1.079090 11.287044 4.980779 6 7 0 2.364812 11.071011 5.326002 7 7 0 2.157940 13.025439 4.211776 8 7 0 -0.480473 7.325934 6.511642 9 7 0 3.576656 4.013614 12.028105 10 6 0 2.967612 12.140768 4.844530 11 6 0 0.976690 12.448516 4.315234 12 6 0 0.046483 10.313969 5.240722 13 6 0 0.063539 9.133686 4.239507 14 6 0 -1.257922 8.318989 4.395784 15 6 0 -1.261783 7.089164 3.487266 16 6 0 -1.427673 7.895497 5.824319 17 6 0 -2.169893 7.376449 8.072745 18 6 0 -0.876950 7.028270 7.795597 19 6 0 2.820384 4.523988 11.312695 20 6 0 0.069178 6.385347 8.712510 21 6 0 -0.208857 6.271451 10.078751 22 6 0 0.686747 5.660152 10.934104 23 6 0 1.889603 5.152445 10.432317 24 6 0 2.180735 5.263405 9.070000 25 6 0 1.275207 5.874455 8.222969 26 6 0 0.192863 9.629620 2.811897 27 6 0 1.221673 9.171864 1.995129 28 6 0 1.318007 9.628174 0.693756 29 6 0 0.424109 10.533281 0.153347 30 6 0 -0.604477 10.999946 0.960028 31 6 0 -0.698069 10.542057 2.258926 32 1 0 4.028233 12.290388 4.961024 33 1 0 0.036956 12.823986 3.945936 34 1 0 0.991884 7.854139 5.328427 35 1 0 -2.085047 8.974550 4.124944 36 1 0 -2.726535 7.234541 8.982700 37 1 0 -1.126598 6.674078 10.482888 38 1 0 0.465203 5.578784 11.988150 39 1 0 3.109592 4.870038 8.683381 40 1 0 1.494038 5.955166 7.168810 41 1 0 1.938203 8.465195 2.381864 42 1 0 0.534559 10.864690 -0.868199 43 1 0 -1.329238 11.712889 0.596075 44 1 0 -0.908080 10.831509 5.209069 45 1 0 0.198593 9.921367 6.243248 46 1 0 -0.411619 6.451656 3.722467 47 1 0 -2.177490 6.517843 3.627286 48 1 0 -1.196262 7.386826 2.442293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848405 0.000000 3 F 8.626015 5.410551 0.000000 4 O 4.646596 4.215363 4.784750 0.000000 5 N 5.381095 3.401968 5.619234 3.012813 0.000000 6 N 6.200394 4.665623 5.724931 3.113854 1.348677 7 N 7.486179 4.498999 5.766924 4.818936 2.185704 8 N 2.551104 5.225406 7.390815 2.793691 4.523955 9 N 9.328402 12.568520 13.214618 9.002576 10.430984 10 C 7.362777 5.126940 5.782150 4.237890 2.076999 11 C 6.295542 3.288033 5.641069 4.141531 1.342555 12 C 3.965416 2.903596 5.893302 2.414958 1.442471 13 C 3.992847 2.855914 4.868976 1.405051 2.493547 14 C 2.844644 3.066177 5.789406 2.437355 3.822720 15 C 3.753739 3.991049 5.463947 2.909512 5.033136 16 C 1.731154 4.205999 7.104423 2.955806 4.300931 17 C 1.711861 6.242613 9.474249 4.990406 5.950538 18 C 2.538388 6.274660 8.760693 4.097256 5.466850 19 C 8.171610 11.458661 12.308237 7.974248 9.426780 20 C 3.975443 7.546805 9.488518 4.770910 6.242786 21 C 4.688235 8.631642 10.857474 6.107793 7.266657 22 C 6.059668 9.846403 11.669267 6.984604 8.201093 23 C 6.749050 10.107887 11.256628 6.767013 8.246787 24 C 6.283972 9.205809 9.944626 5.592381 7.363394 25 C 4.971859 7.896716 8.988700 4.459170 6.312399 26 C 5.203600 2.363694 3.615437 2.349679 2.869930 27 C 6.351990 3.613453 2.343360 2.640593 3.661751 28 C 7.502798 4.066489 1.344091 4.021710 4.602988 29 C 7.740498 3.611724 2.347450 4.931038 4.929630 30 C 6.833172 2.344144 3.602733 4.781252 4.368439 31 C 5.530457 1.355763 4.055061 3.669360 3.334933 32 H 8.282251 6.172383 6.164343 4.913699 3.115210 33 H 6.207526 2.657469 5.893215 4.682386 2.125825 34 H 4.138329 4.753204 5.717220 0.972602 3.451565 35 H 2.844774 2.359519 6.090060 3.348670 4.011464 36 H 2.442356 7.131754 10.547760 6.047375 6.849885 37 H 4.410549 8.648809 11.382847 6.624684 7.511173 38 H 6.753099 10.704742 12.721644 8.011251 9.058937 39 H 7.106749 9.643082 9.787943 5.759113 7.681808 40 H 4.915062 7.283613 7.967417 3.582441 5.778286 41 H 6.501267 4.497501 2.583671 2.248669 3.931318 42 H 8.764461 4.498135 2.587648 5.970746 5.889434 43 H 7.269103 2.557613 4.499289 5.745287 5.020658 44 H 3.695310 2.323528 6.411097 3.345501 2.051456 45 H 3.623313 3.890088 6.706667 2.569258 2.057712 46 H 4.224208 4.805594 5.410611 2.567692 5.214071 47 H 3.539787 4.576451 6.401351 3.903464 5.931487 48 H 4.649258 3.724939 4.678489 3.271322 5.180042 6 7 8 9 10 6 N 0.000000 7 N 2.259222 0.000000 8 N 4.850462 6.688420 0.000000 9 N 9.807834 12.013357 7.606781 0.000000 10 C 1.318925 1.355946 6.152331 10.863945 0.000000 11 C 2.201376 1.318673 5.760935 11.721594 2.082939 12 C 2.440294 3.587346 3.289570 9.910861 3.468019 13 C 3.198368 4.419619 2.954067 9.960893 4.224007 14 C 4.643611 5.818303 2.463217 10.008082 5.715112 15 C 5.691067 6.889034 3.132628 10.286663 6.726712 16 C 4.971433 6.463221 1.301539 8.865624 6.188767 17 C 6.462038 8.096192 2.300813 7.744441 7.714536 18 C 5.740355 7.617110 1.376350 6.843747 7.044650 19 C 8.883217 11.096691 6.465034 1.159414 9.993706 20 C 6.220436 8.289171 2.455737 5.377796 7.515788 21 C 7.228289 9.254160 3.729608 4.819535 8.481504 22 C 7.971456 10.079760 4.867793 3.501357 9.180612 23 C 7.831328 10.037488 5.070799 2.586431 9.012332 24 C 6.912285 9.157075 4.228622 3.501565 8.109987 25 C 6.048459 8.246543 2.849183 4.820628 7.317429 26 C 3.621560 4.165667 4.410041 11.310529 4.258720 27 C 4.001030 4.543145 5.167557 11.524500 4.470098 28 C 4.963395 4.962194 6.510195 12.848823 5.124768 29 C 5.550842 5.068321 7.178667 13.908792 5.573206 30 C 5.280479 4.723076 6.658390 13.740198 5.399134 31 C 4.366691 4.258827 5.336327 12.503227 4.762189 32 H 2.094531 2.144684 6.883214 10.892774 1.077438 33 H 3.224348 2.147052 6.089265 12.468905 3.140542 34 H 3.497600 5.417467 1.961334 8.143486 4.744770 35 H 5.063490 5.866872 3.314954 10.914473 6.006006 36 H 7.349269 8.952894 3.340550 7.705782 8.580141 37 H 7.623413 9.510774 4.075929 5.620175 8.856542 38 H 8.840661 10.899084 5.825717 3.483173 10.017634 39 H 7.090752 9.349410 4.861732 3.484076 8.223165 40 H 5.506910 7.692436 2.491900 5.632022 6.770182 41 H 3.954772 4.918606 4.919651 10.749468 4.542492 42 H 6.462238 5.754160 8.247129 14.916643 6.339037 43 H 6.035745 5.191964 7.413481 14.630035 6.057670 44 H 3.283726 3.899795 3.764120 10.634651 4.107072 45 H 2.618306 4.195377 2.696189 8.931821 3.814397 46 H 5.623018 7.075075 2.923798 9.530687 6.711499 47 H 6.652029 7.841326 3.442730 10.485949 7.718228 48 H 5.879647 6.795271 4.132271 11.227070 6.760810 11 12 13 14 15 11 C 0.000000 12 C 2.505614 0.000000 13 C 3.439139 1.547834 0.000000 14 C 4.696059 2.528900 1.560260 0.000000 15 C 5.866766 3.896862 2.549983 1.529016 0.000000 16 C 5.365471 2.891838 2.503688 1.499624 2.477804 17 C 7.053066 4.643458 4.771773 3.903859 4.683356 18 C 6.702834 4.263324 4.238287 3.656477 4.325913 19 C 10.731347 8.836700 8.881413 8.881343 9.191385 20 C 7.544643 5.242891 5.249873 4.912666 5.437830 21 C 8.531107 6.309808 6.508714 6.130991 6.724952 22 C 9.485536 7.381230 7.567791 7.321255 7.829064 23 C 9.564767 7.549244 7.585228 7.508238 7.868662 24 C 8.699617 6.687795 6.541808 6.558143 6.808175 25 C 7.653613 5.487518 5.287599 5.199983 5.508060 26 C 3.289465 2.527638 1.516821 2.516194 3.004336 27 C 4.022357 3.635843 2.525859 3.555128 3.568146 28 C 4.602818 4.770953 3.793489 4.696210 4.572263 29 C 4.614626 5.106083 4.334233 5.072533 5.081258 30 C 3.981941 4.383909 3.831991 4.406693 4.702467 31 C 3.266161 3.081799 2.546813 3.133948 3.707972 32 H 3.123134 4.454076 5.118999 6.635882 7.563660 33 H 1.077246 2.824313 3.702054 4.708935 5.897905 34 H 4.704795 2.636710 1.919587 2.479422 3.008999 35 H 4.634532 2.753620 2.157515 1.089610 2.153852 36 H 7.917364 5.583449 5.821438 4.936866 5.689150 37 H 8.706774 6.488854 6.815124 6.306807 7.009230 38 H 10.311570 8.253792 8.534643 8.253599 8.805042 39 H 9.003517 7.132386 6.870600 7.025235 7.143742 40 H 7.111550 4.981175 4.553035 4.566247 4.736483 41 H 4.530924 3.894822 2.722514 3.780538 3.654489 42 H 5.438011 6.153083 5.413584 6.115808 6.037509 43 H 4.437408 5.042056 4.676185 5.095236 5.453656 44 H 2.639320 1.086297 2.183277 2.663940 4.134593 45 H 3.272485 1.087351 2.157235 2.846431 4.213017 46 H 6.183939 4.175214 2.772434 2.157896 1.088354 47 H 6.752408 4.686129 3.498523 2.163406 1.088363 48 H 5.818104 4.236011 2.805102 2.165377 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423989 0.000000 18 C 2.222907 1.367385 0.000000 19 C 7.715914 6.598233 5.684336 0.000000 20 C 3.586470 2.530815 1.466028 4.218382 0.000000 21 C 4.714152 3.015086 2.496380 3.708443 1.398888 22 C 5.964683 4.392430 3.763924 2.446754 2.417184 23 C 6.305735 5.195506 4.257326 1.427017 2.791367 24 C 5.521137 4.938363 3.753436 2.446542 2.417690 25 C 4.140494 3.761285 2.479055 3.709143 1.398273 26 C 3.835102 6.191601 5.722656 10.258407 6.734824 27 C 4.828131 7.187744 6.530287 10.534499 7.363161 28 C 6.071541 8.466711 7.874864 11.877361 8.739332 29 C 6.522800 8.911302 8.507752 12.899022 9.517910 30 C 5.828944 8.134557 7.910339 12.682485 9.047062 31 C 4.499847 6.781433 6.559986 11.426609 7.714639 32 H 7.058842 8.499787 7.732109 10.105423 8.038487 33 H 5.473889 7.181671 7.017509 11.441441 8.011076 34 H 2.470197 4.213823 3.203362 7.088355 3.802730 35 H 2.117633 4.259843 4.326800 9.774176 5.691258 36 H 3.478401 1.076106 2.207425 6.598809 2.934305 37 H 4.825430 2.718562 2.722005 4.570572 2.155802 38 H 6.851492 5.050319 4.634639 2.667529 3.396644 39 H 6.157468 5.876047 4.619376 2.667711 3.397223 40 H 3.756186 4.032559 2.676938 4.580310 2.144363 41 H 4.848111 7.102672 6.268839 9.801586 6.920701 42 H 7.579991 9.971077 9.579762 13.921339 10.586364 43 H 6.474311 8.684009 8.601357 13.555279 9.808914 44 H 3.044450 4.661573 4.599536 9.536274 5.744345 45 H 2.631423 3.928536 3.454937 7.855239 4.314793 46 H 2.744964 4.782435 4.139976 8.471912 5.013591 47 H 2.699465 4.527623 4.396221 9.381882 5.560987 48 H 3.427886 5.714023 5.374792 10.149548 6.474560 21 22 23 24 25 21 C 0.000000 22 C 1.381095 0.000000 23 C 2.404312 1.398720 0.000000 24 C 2.782784 2.421630 1.397490 0.000000 25 C 2.409145 2.782528 2.404163 1.382325 0.000000 26 C 8.015351 9.053776 8.999713 7.885387 6.674762 27 C 8.706535 9.618916 9.369525 8.139389 7.047111 28 C 10.083503 11.000383 10.733053 9.484565 8.413162 29 C 10.820235 11.833896 11.694370 10.505428 9.356700 30 C 10.279411 11.386960 11.407803 10.316829 9.085934 31 C 8.923399 10.050344 10.126612 9.085285 7.826246 32 H 8.965024 9.529074 9.244404 8.347180 7.706078 33 H 8.978171 10.028821 10.215575 9.381588 8.253621 34 H 5.149005 6.027462 5.844205 4.703683 3.518209 35 H 6.802547 8.064288 8.377904 7.511529 6.139683 36 H 2.909909 4.235230 5.267375 5.289073 4.294294 37 H 1.080594 2.125997 3.378667 3.863250 3.393420 38 H 2.140082 1.080146 2.152045 3.399722 3.862656 39 H 3.863045 3.400031 2.151023 1.080272 2.141448 40 H 3.386391 3.862148 3.383978 2.136494 1.079654 41 H 8.286401 9.087091 8.705542 7.418991 6.424173 42 H 11.894798 12.899796 12.734502 11.526148 10.397132 43 H 10.990252 12.148031 12.253653 11.212633 9.951882 44 H 6.707969 7.877972 8.207382 7.446566 6.198607 45 H 5.310271 6.356129 6.568898 5.797932 4.632051 46 H 6.362069 7.337615 7.211494 6.060391 4.840770 47 H 6.749639 7.894877 8.044501 7.084551 5.784061 48 H 7.780394 8.867806 8.851865 7.735601 6.466193 26 27 28 29 30 26 C 0.000000 27 C 1.391079 0.000000 28 C 2.398431 1.382415 0.000000 29 C 2.817439 2.425227 1.382142 0.000000 30 C 2.437819 2.783548 2.376680 1.387984 0.000000 31 C 1.389992 2.373274 2.710997 2.385964 1.380420 32 H 5.138920 5.137947 5.713343 6.260263 6.255814 33 H 3.393276 4.306646 4.736136 4.447578 3.557275 34 H 3.181776 3.591669 4.973302 5.855051 5.614925 35 H 2.709628 3.938203 4.876582 4.949655 4.038690 36 H 7.234508 8.256374 9.528609 9.938094 9.112885 37 H 8.325883 9.153981 10.513320 11.135419 10.472374 38 H 10.034295 10.646264 12.028640 12.830093 12.335019 39 H 8.101559 8.173290 9.470150 10.585161 10.536616 40 H 5.846141 6.098222 7.446361 8.445153 8.270583 41 H 2.141735 1.078129 2.141699 3.396432 3.861581 42 H 3.896827 3.396532 2.140670 1.079624 2.158266 43 H 3.400980 3.862810 3.370977 2.159099 1.079827 44 H 2.898801 4.197580 5.176054 5.236792 4.263203 45 H 3.443737 4.433392 5.668855 6.124720 5.451667 46 H 3.360654 3.612599 4.717517 5.486048 5.324961 47 H 3.995822 4.611082 5.522523 5.912725 5.447741 48 H 2.663907 3.038541 3.795072 4.214861 3.949931 31 32 33 34 35 31 C 0.000000 32 H 5.718035 0.000000 33 H 2.931461 4.152761 0.000000 34 H 4.416184 5.388386 5.246194 0.000000 35 H 2.804070 7.004713 4.399215 3.488724 0.000000 36 H 7.762954 9.346783 8.015470 5.250166 5.199704 37 H 9.098266 9.413086 9.050247 5.696400 6.828927 38 H 10.983855 10.349942 10.832985 7.057375 8.936722 39 H 9.377830 8.352331 9.754474 4.964399 8.038074 40 H 7.067663 7.171575 7.725975 2.691703 5.584948 41 H 3.358333 5.064818 5.006008 3.154543 4.414104 42 H 3.376741 6.943933 5.221335 6.904400 5.946970 43 H 2.129388 6.934607 3.784519 6.532436 4.530195 44 H 2.971738 5.153352 2.541370 3.533956 2.451301 45 H 4.130869 4.682147 3.705262 2.395755 3.255562 46 H 4.353778 7.438890 6.392006 2.552623 3.054070 47 H 4.500599 8.579751 6.691244 3.837252 2.508310 48 H 3.199578 7.595016 5.774467 3.651868 2.478330 36 37 38 39 40 36 H 0.000000 37 H 2.263732 0.000000 38 H 4.686305 2.449349 0.000000 39 H 6.304034 4.943490 4.291458 0.000000 40 H 4.768672 4.285753 4.942287 2.466058 0.000000 41 H 8.175899 8.844642 10.138137 7.348906 5.423318 42 H 10.993313 12.213429 13.900767 11.567166 9.466654 43 H 9.609553 11.098637 13.062413 11.486180 9.182761 44 H 5.521345 6.719014 8.685216 7.984465 5.778363 45 H 4.824935 5.502323 7.206456 6.320134 4.273826 46 H 5.800154 6.801761 8.357764 6.285786 3.969296 47 H 5.430982 6.937440 8.818713 7.498840 5.132165 48 H 6.718768 8.072425 9.856616 7.989105 5.623819 41 42 43 44 45 41 H 0.000000 42 H 4.276764 0.000000 43 H 4.940924 2.517395 0.000000 44 H 4.657666 6.246238 4.715285 0.000000 45 H 4.478501 7.181603 6.118364 1.767091 0.000000 46 H 3.372420 6.437728 6.188451 4.651835 4.331927 47 H 4.720401 6.816134 6.074230 4.766671 4.906425 48 H 3.315329 5.103983 4.705424 4.427633 4.776691 46 47 48 46 H 0.000000 47 H 1.769673 0.000000 48 H 1.768914 1.766960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389322 0.0704090 0.0657467 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6752483801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6353955812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000322 -0.000574 0.000690 Rot= 1.000000 0.000022 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 2977 2429. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975829 A.U. after 7 cycles NFock= 7 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 0.000001000 0.000007054 0.000003194 2 9 -0.000003672 0.000014380 -0.000003819 3 9 -0.000011919 0.000001251 0.000004078 4 8 0.000007164 0.000004905 -0.000015559 5 7 -0.000007203 -0.000032217 0.000005175 6 7 0.000004335 0.000006159 -0.000003194 7 7 0.000000876 -0.000022449 0.000007177 8 7 0.000000385 0.000003787 0.000002200 9 7 -0.000006894 -0.000010876 -0.000004349 10 6 0.000018603 0.000014550 -0.000004791 11 6 0.000004756 0.000001507 -0.000009508 12 6 0.000008090 0.000019786 0.000006889 13 6 -0.000010995 -0.000018115 0.000012956 14 6 0.000016704 0.000027180 0.000006902 15 6 -0.000021828 -0.000006382 -0.000004155 16 6 -0.000015061 -0.000008410 0.000006138 17 6 -0.000001823 -0.000006099 0.000003256 18 6 -0.000004326 0.000010588 -0.000000350 19 6 -0.000001007 0.000003426 -0.000004941 20 6 -0.000004241 0.000001366 -0.000002253 21 6 0.000000020 -0.000001849 0.000012557 22 6 -0.000015783 0.000005501 -0.000002150 23 6 0.000003530 -0.000011616 0.000000219 24 6 -0.000008380 -0.000000835 -0.000011003 25 6 0.000010119 -0.000007800 -0.000005827 26 6 0.000011160 -0.000001228 -0.000002574 27 6 -0.000003024 -0.000005830 0.000011746 28 6 0.000008234 -0.000000623 -0.000022826 29 6 0.000003680 -0.000001619 0.000004186 30 6 -0.000004543 0.000004584 0.000011787 31 6 0.000002018 0.000004397 -0.000017775 32 1 0.000008359 -0.000008731 -0.000001052 33 1 0.000010443 0.000009453 0.000005755 34 1 -0.000006568 0.000002075 -0.000000628 35 1 0.000002843 0.000000213 0.000004104 36 1 -0.000000049 0.000005919 0.000003989 37 1 0.000000542 0.000000178 0.000001008 38 1 -0.000002442 -0.000001602 0.000001646 39 1 -0.000001229 -0.000006851 -0.000005412 40 1 -0.000000629 -0.000005007 0.000000785 41 1 -0.000003659 -0.000000843 0.000003854 42 1 0.000001151 0.000000726 -0.000000029 43 1 0.000002230 0.000004305 0.000001490 44 1 0.000007923 -0.000003667 0.000001969 45 1 0.000002811 -0.000001142 -0.000000922 46 1 0.000001079 0.000003801 0.000001779 47 1 0.000001421 0.000006383 0.000001465 48 1 -0.000004206 0.000000319 -0.000003187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032217 RMS 0.000008337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036023 RMS 0.000005647 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= -6.43D-08 DEPred=-6.51D-08 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.65D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00316 0.00389 0.00496 0.00788 Eigenvalues --- 0.01079 0.01222 0.01360 0.01678 0.01757 Eigenvalues --- 0.01843 0.01884 0.01934 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02303 0.02316 0.02318 0.02331 Eigenvalues --- 0.02394 0.02506 0.02564 0.02697 0.03652 Eigenvalues --- 0.03921 0.04557 0.04962 0.05251 0.05467 Eigenvalues --- 0.05640 0.05696 0.05845 0.05965 0.06930 Eigenvalues --- 0.07318 0.07919 0.08180 0.09650 0.12728 Eigenvalues --- 0.15626 0.15841 0.15935 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16023 0.16093 0.16170 0.16257 0.16847 Eigenvalues --- 0.18982 0.19627 0.21148 0.22017 0.22365 Eigenvalues --- 0.22520 0.22957 0.23444 0.23573 0.23855 Eigenvalues --- 0.24047 0.24336 0.24604 0.24990 0.25018 Eigenvalues --- 0.25069 0.25255 0.25683 0.25866 0.26449 Eigenvalues --- 0.29670 0.29696 0.30241 0.30958 0.31256 Eigenvalues --- 0.33402 0.33844 0.34678 0.34979 0.35032 Eigenvalues --- 0.35104 0.35176 0.35300 0.35829 0.35919 Eigenvalues --- 0.35950 0.35994 0.36011 0.36031 0.36075 Eigenvalues --- 0.36283 0.36404 0.36488 0.36548 0.37206 Eigenvalues --- 0.39035 0.40631 0.41320 0.42161 0.42921 Eigenvalues --- 0.43494 0.43989 0.45680 0.46100 0.46716 Eigenvalues --- 0.47282 0.47519 0.47722 0.47876 0.48405 Eigenvalues --- 0.48814 0.49534 0.50100 0.50722 0.53137 Eigenvalues --- 0.53389 0.53784 0.54568 0.56767 0.60296 Eigenvalues --- 0.64331 0.66861 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.45240329D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20800 0.03536 -0.35811 0.17968 -0.06493 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062889 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27141 0.00000 0.00002 0.00001 0.00002 3.27143 R2 3.23495 0.00000 -0.00001 0.00001 -0.00000 3.23495 R3 2.56202 0.00001 -0.00001 0.00001 0.00000 2.56203 R4 2.53996 -0.00001 0.00002 -0.00002 -0.00000 2.53996 R5 2.65516 -0.00001 0.00004 -0.00002 0.00002 2.65518 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00001 1.83794 R7 2.54863 0.00001 0.00001 0.00001 0.00002 2.54865 R8 2.53706 0.00001 -0.00002 0.00002 0.00000 2.53706 R9 2.72587 -0.00001 0.00002 -0.00002 -0.00000 2.72587 R10 2.49241 0.00001 -0.00000 0.00001 0.00001 2.49241 R11 2.56237 -0.00001 -0.00000 -0.00002 -0.00002 2.56235 R12 2.49193 -0.00000 0.00001 -0.00001 -0.00000 2.49193 R13 2.45955 -0.00000 -0.00002 0.00000 -0.00002 2.45953 R14 2.60092 -0.00000 0.00001 -0.00001 0.00000 2.60093 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92498 0.00000 -0.00002 0.00004 0.00001 2.92500 R19 2.05280 -0.00001 0.00001 -0.00002 -0.00001 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94846 -0.00000 -0.00004 -0.00001 -0.00005 2.94842 R22 2.86638 0.00002 -0.00002 0.00005 0.00003 2.86641 R23 2.88942 0.00001 -0.00001 0.00004 0.00004 2.88946 R24 2.83388 0.00001 0.00001 0.00002 0.00003 2.83391 R25 2.05907 -0.00001 0.00001 -0.00002 -0.00000 2.05906 R26 2.05669 0.00000 -0.00000 0.00001 0.00001 2.05670 R27 2.05671 -0.00001 0.00001 -0.00002 -0.00001 2.05670 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58399 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 -0.00000 0.00000 0.00000 2.77039 R32 2.69667 -0.00001 0.00001 -0.00002 -0.00001 2.69667 R33 2.64352 0.00001 -0.00000 0.00002 0.00002 2.64353 R34 2.64235 0.00001 -0.00001 0.00003 0.00002 2.64237 R35 2.60989 -0.00001 -0.00000 -0.00002 -0.00002 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64320 0.00001 -0.00001 0.00002 0.00001 2.64321 R38 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04119 R39 2.64087 0.00001 -0.00001 0.00001 0.00001 2.64088 R40 2.61222 -0.00001 0.00000 -0.00002 -0.00001 2.61220 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00001 -0.00001 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00001 -0.00001 2.62875 R44 2.62670 0.00002 -0.00001 0.00004 0.00003 2.62673 R45 2.61238 0.00001 -0.00001 0.00002 0.00002 2.61240 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61187 -0.00001 -0.00000 -0.00001 -0.00001 2.61186 R48 2.62291 0.00000 0.00000 0.00000 0.00001 2.62292 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60862 -0.00001 0.00000 -0.00002 -0.00001 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00001 0.00000 -0.00000 1.56208 A2 1.85437 -0.00001 -0.00001 -0.00006 -0.00007 1.85430 A3 1.91578 -0.00001 0.00001 -0.00003 -0.00002 1.91576 A4 2.12735 0.00001 -0.00003 0.00005 0.00002 2.12736 A5 2.23742 -0.00000 0.00001 -0.00001 0.00000 2.23742 A6 1.78477 0.00001 -0.00002 0.00004 0.00002 1.78478 A7 1.78528 0.00001 -0.00002 0.00004 0.00002 1.78530 A8 1.95804 0.00000 0.00001 -0.00001 0.00000 1.95804 A9 2.01155 -0.00001 0.00002 -0.00004 -0.00002 2.01153 A10 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12125 A11 2.15036 0.00001 -0.00002 0.00004 0.00002 2.15038 A12 1.92737 -0.00000 0.00000 -0.00001 -0.00000 1.92736 A13 2.13888 0.00001 0.00000 0.00004 0.00004 2.13892 A14 2.21687 -0.00001 -0.00001 -0.00003 -0.00004 2.21683 A15 1.97137 -0.00000 -0.00001 0.00002 0.00002 1.97138 A16 1.87801 0.00000 -0.00002 0.00004 0.00002 1.87803 A17 1.88554 0.00000 -0.00001 -0.00000 -0.00001 1.88553 A18 1.93278 -0.00000 0.00001 -0.00001 0.00001 1.93278 A19 1.89602 -0.00000 0.00000 -0.00003 -0.00003 1.89599 A20 1.89844 -0.00000 0.00002 -0.00002 0.00000 1.89844 A21 1.91361 -0.00000 0.00001 -0.00004 -0.00003 1.91358 A22 1.92777 0.00000 -0.00000 -0.00001 -0.00001 1.92776 A23 1.86747 -0.00001 0.00003 -0.00012 -0.00009 1.86738 A24 1.90079 -0.00000 -0.00002 0.00004 0.00002 1.90082 A25 1.93952 0.00001 -0.00001 0.00008 0.00007 1.93960 A26 1.91474 0.00000 -0.00001 0.00004 0.00003 1.91477 A27 1.94186 -0.00000 0.00002 -0.00001 0.00001 1.94186 A28 1.91637 0.00001 0.00004 0.00005 0.00009 1.91646 A29 1.87955 0.00000 -0.00002 0.00004 0.00002 1.87957 A30 1.91622 -0.00001 -0.00002 -0.00005 -0.00007 1.91615 A31 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91166 A32 1.89733 -0.00000 -0.00002 -0.00001 -0.00003 1.89730 A33 1.91852 -0.00001 0.00000 -0.00005 -0.00005 1.91847 A34 1.92613 0.00000 -0.00000 0.00002 0.00002 1.92615 A35 1.92871 0.00001 0.00000 0.00004 0.00004 1.92875 A36 1.89858 0.00000 -0.00000 0.00000 0.00000 1.89858 A37 1.89718 -0.00000 0.00000 -0.00002 -0.00002 1.89717 A38 1.89410 -0.00000 -0.00001 0.00001 0.00000 1.89410 A39 1.98587 -0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15098 0.00001 -0.00007 0.00003 -0.00004 2.15094 A41 2.14629 -0.00000 0.00007 -0.00003 0.00004 2.14633 A42 1.92943 -0.00000 0.00001 -0.00001 0.00000 1.92943 A43 2.10524 0.00000 -0.00001 0.00001 -0.00000 2.10523 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00002 0.00001 -0.00000 1.98930 A46 2.08563 -0.00000 0.00001 -0.00000 0.00001 2.08564 A47 2.20823 -0.00000 0.00001 -0.00001 -0.00000 2.20822 A48 2.11564 -0.00001 0.00000 -0.00002 -0.00002 2.11561 A49 2.09198 0.00000 0.00001 0.00001 0.00003 2.09200 A50 2.07557 0.00000 -0.00002 0.00001 -0.00000 2.07557 A51 2.10834 -0.00000 0.00001 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00001 0.00000 0.00001 2.09872 A53 2.07606 -0.00000 -0.00002 0.00000 -0.00002 2.07604 A54 2.08995 -0.00000 0.00001 -0.00001 -0.00000 2.08995 A55 2.09983 -0.00000 -0.00000 -0.00000 -0.00000 2.09983 A56 2.09338 0.00000 -0.00001 0.00001 0.00001 2.09339 A57 2.09376 -0.00000 0.00001 -0.00001 0.00000 2.09377 A58 2.09497 -0.00000 0.00000 -0.00001 -0.00000 2.09496 A59 2.09445 0.00000 -0.00001 0.00002 0.00000 2.09445 A60 2.08974 -0.00000 0.00001 -0.00000 0.00000 2.08974 A61 2.09335 0.00000 -0.00000 0.00001 0.00001 2.09336 A62 2.10009 -0.00000 -0.00001 -0.00000 -0.00001 2.10008 A63 2.10830 -0.00000 0.00001 -0.00001 -0.00000 2.10830 A64 2.08213 0.00001 0.00001 0.00003 0.00003 2.08217 A65 2.09273 -0.00000 -0.00002 -0.00002 -0.00003 2.09270 A66 2.10375 -0.00003 0.00004 -0.00010 -0.00006 2.10369 A67 2.13460 0.00004 -0.00005 0.00012 0.00007 2.13467 A68 2.04482 -0.00001 0.00001 -0.00002 -0.00001 2.04481 A69 2.08937 0.00000 -0.00002 0.00002 0.00000 2.08938 A70 2.09047 -0.00001 0.00002 -0.00004 -0.00002 2.09046 A71 2.10334 0.00000 -0.00001 0.00002 0.00001 2.10335 A72 2.06836 0.00000 -0.00001 0.00001 0.00000 2.06836 A73 2.07459 0.00000 -0.00001 0.00001 -0.00000 2.07458 A74 2.14024 -0.00000 0.00002 -0.00002 0.00000 2.14024 A75 2.06260 0.00000 -0.00001 0.00001 -0.00000 2.06260 A76 2.09996 -0.00000 0.00001 -0.00001 -0.00000 2.09996 A77 2.12061 -0.00000 -0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07380 0.00002 -0.00002 0.00005 0.00003 2.07383 A82 2.05770 -0.00002 0.00002 -0.00005 -0.00003 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14150 -0.00000 -0.00005 -0.00007 -0.00012 3.14138 A85 3.14134 0.00001 0.00036 -0.00019 0.00017 3.14150 D1 0.00059 -0.00000 -0.00012 0.00004 -0.00007 0.00051 D2 3.13321 -0.00000 -0.00018 -0.00002 -0.00020 3.13301 D3 0.00527 0.00000 0.00010 -0.00002 0.00008 0.00535 D4 -3.12089 -0.00000 -0.00001 -0.00004 -0.00005 -3.12094 D5 1.24413 -0.00000 -0.00019 0.00000 -0.00018 1.24395 D6 -0.85063 0.00000 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-0.00004 -0.00002 0.00588 D25 3.13447 -0.00000 -0.00001 -0.00014 -0.00015 3.13432 D26 -0.00630 0.00000 0.00009 -0.00005 0.00004 -0.00625 D27 -3.13895 0.00000 0.00015 0.00002 0.00017 -3.13878 D28 0.01059 0.00000 -0.00001 0.00003 0.00002 0.01061 D29 -3.13838 0.00000 -0.00001 0.00001 -0.00001 -3.13838 D30 1.25006 -0.00000 0.00001 0.00005 0.00006 1.25013 D31 -2.92197 -0.00000 0.00001 0.00004 0.00004 -2.92193 D32 -0.81079 0.00001 -0.00002 0.00017 0.00015 -0.81064 D33 -2.92538 -0.00000 -0.00000 0.00010 0.00010 -2.92528 D34 -0.81423 -0.00000 -0.00001 0.00009 0.00008 -0.81415 D35 1.29695 0.00001 -0.00004 0.00023 0.00019 1.29713 D36 -0.84154 -0.00000 0.00003 0.00006 0.00009 -0.84145 D37 1.26961 -0.00000 0.00002 0.00005 0.00007 1.26968 D38 -2.90239 0.00001 -0.00000 0.00018 0.00018 -2.90222 D39 -0.98064 0.00001 -0.00005 0.00005 -0.00001 -0.98064 D40 1.14432 0.00000 -0.00003 0.00001 -0.00003 1.14429 D41 -3.07576 0.00000 -0.00005 0.00004 -0.00001 -3.07576 D42 -3.08309 0.00001 -0.00005 0.00007 0.00002 -3.08306 D43 -0.95813 0.00000 -0.00003 0.00003 0.00000 -0.95813 D44 1.10498 0.00000 -0.00005 0.00007 0.00002 1.10500 D45 1.07380 -0.00000 -0.00002 -0.00008 -0.00010 1.07370 D46 -3.08443 -0.00001 -0.00000 -0.00012 -0.00013 -3.08456 D47 -1.02132 -0.00001 -0.00002 -0.00009 -0.00011 -1.02143 D48 0.08540 0.00000 -0.00002 0.00006 0.00004 0.08544 D49 -3.06285 0.00000 -0.00001 0.00003 0.00001 -3.06284 D50 2.17397 -0.00000 0.00000 -0.00001 -0.00001 2.17396 D51 -0.97429 -0.00000 0.00001 -0.00004 -0.00004 -0.97433 D52 -2.00626 0.00000 -0.00003 0.00012 0.00009 -2.00617 D53 1.12867 0.00000 -0.00003 0.00009 0.00006 1.12873 D54 1.02121 0.00000 0.00010 -0.00029 -0.00019 1.02102 D55 3.11532 0.00000 0.00010 -0.00031 -0.00021 3.11511 D56 -1.07280 0.00000 0.00009 -0.00027 -0.00017 -1.07297 D57 -1.10384 -0.00001 0.00005 -0.00031 -0.00026 -1.10410 D58 0.99027 -0.00001 0.00005 -0.00033 -0.00028 0.98999 D59 3.08534 -0.00000 0.00004 -0.00028 -0.00024 3.08510 D60 3.09721 0.00000 0.00008 -0.00026 -0.00018 3.09703 D61 -1.09187 -0.00000 0.00009 -0.00028 -0.00019 -1.09206 D62 1.00320 0.00000 0.00008 -0.00023 -0.00015 1.00304 D63 2.29867 0.00001 0.00044 0.00024 0.00068 2.29936 D64 -0.85270 0.00001 0.00038 0.00017 0.00054 -0.85216 D65 -1.84431 0.00000 0.00048 0.00022 0.00070 -1.84360 D66 1.28751 0.00000 0.00042 0.00015 0.00056 1.28807 D67 0.24660 -0.00000 0.00046 0.00017 0.00063 0.24724 D68 -2.90477 -0.00000 0.00039 0.00010 0.00049 -2.90427 D69 -0.00996 -0.00000 -0.00008 0.00000 -0.00007 -0.01004 D70 3.13962 -0.00000 -0.00008 0.00003 -0.00005 3.13957 D71 3.11459 0.00000 0.00005 0.00002 0.00007 3.11466 D72 -0.01902 0.00000 0.00005 0.00005 0.00010 -0.01892 D73 2.95022 0.00000 0.00041 -0.00006 0.00035 2.95057 D74 -0.19020 0.00000 0.00040 -0.00007 0.00033 -0.18987 D75 -0.19976 -0.00000 0.00041 -0.00009 0.00032 -0.19944 D76 2.94301 -0.00000 0.00040 -0.00010 0.00030 2.94331 D77 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13785 D78 -0.01747 0.00000 0.00001 0.00001 0.00002 -0.01744 D79 -0.00492 0.00000 0.00001 0.00001 0.00003 -0.00489 D80 3.12296 0.00000 0.00002 0.00003 0.00005 3.12301 D81 -3.14055 -0.00000 0.00000 0.00000 0.00001 -3.14055 D82 -0.00586 -0.00000 0.00001 -0.00002 -0.00000 -0.00586 D83 0.00219 -0.00000 -0.00001 -0.00001 -0.00002 0.00217 D84 3.13689 -0.00000 0.00000 -0.00003 -0.00003 3.13686 D85 0.00445 -0.00000 -0.00001 -0.00001 -0.00002 0.00443 D86 3.13881 0.00000 -0.00000 0.00001 0.00000 3.13881 D87 -3.12360 -0.00000 -0.00002 -0.00002 -0.00004 -3.12364 D88 0.01076 -0.00000 -0.00001 -0.00001 -0.00002 0.01074 D89 3.13787 -0.00000 -0.00001 0.00002 0.00001 3.13788 D90 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D91 0.00348 -0.00000 -0.00001 0.00000 -0.00001 0.00347 D92 -3.13562 -0.00000 -0.00001 -0.00001 -0.00002 -3.13564 D93 -3.14055 0.00000 0.00001 -0.00002 -0.00001 -3.14055 D94 0.00357 0.00000 0.00000 -0.00001 -0.00001 0.00357 D95 -0.00145 0.00000 0.00001 -0.00000 0.00001 -0.00144 D96 -3.14051 0.00000 -0.00000 0.00001 0.00001 -3.14050 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13371 0.00000 -0.00001 0.00002 0.00001 -3.13370 D99 3.14000 0.00000 0.00001 -0.00001 0.00000 3.14000 D100 0.00535 0.00000 -0.00000 0.00001 0.00001 0.00536 D101 3.13378 -0.00000 -0.00000 -0.00002 -0.00002 3.13376 D102 -0.00908 -0.00000 -0.00000 -0.00003 -0.00003 -0.00911 D103 -0.00149 -0.00000 -0.00000 0.00001 0.00001 -0.00148 D104 3.13884 -0.00000 -0.00000 -0.00001 -0.00001 3.13884 D105 0.02861 0.00000 0.00001 0.00006 0.00007 0.02868 D106 -3.13391 -0.00000 0.00001 -0.00002 -0.00001 -3.13392 D107 -3.11943 0.00000 0.00001 0.00003 0.00004 -3.11939 D108 0.00123 -0.00000 0.00001 -0.00004 -0.00003 0.00120 D109 3.14129 0.00000 -0.00001 0.00002 0.00001 3.14130 D110 -0.00133 0.00000 -0.00001 0.00003 0.00002 -0.00131 D111 0.00097 0.00000 -0.00001 0.00003 0.00003 0.00100 D112 3.14153 0.00000 -0.00001 0.00004 0.00004 3.14157 D113 -3.13824 -0.00000 0.00001 -0.00002 -0.00002 -3.13826 D114 -0.00096 -0.00000 0.00001 -0.00002 -0.00001 -0.00097 D115 0.00438 -0.00000 0.00001 -0.00003 -0.00002 0.00436 D116 -3.14152 -0.00000 0.00001 -0.00002 -0.00002 -3.14153 D117 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13424 0.00000 -0.00000 0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00001 -0.00299 D121 3.12267 -0.00000 -0.00002 -0.00003 -0.00004 3.12262 D122 0.00183 0.00000 -0.00001 0.00004 0.00003 0.00186 D123 -0.01616 -0.00000 -0.00001 -0.00004 -0.00004 -0.01620 D124 -3.13700 0.00000 -0.00001 0.00003 0.00003 -3.13697 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003647 0.000006 NO RMS Displacement 0.000629 0.000004 NO Predicted change in Energy=-2.179206D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902254 8.104012 6.707239 2 9 0 -1.698075 11.030738 3.033099 3 9 0 2.321342 9.169683 -0.074126 4 8 0 1.177320 8.315464 4.492420 5 7 0 1.079430 11.286849 4.980807 6 7 0 2.365202 11.070635 5.325766 7 7 0 2.158362 13.025183 4.211784 8 7 0 -0.480493 7.326198 6.511738 9 7 0 3.576803 4.014305 12.028404 10 6 0 2.968054 12.140365 4.844287 11 6 0 0.977053 12.448411 4.315412 12 6 0 0.046750 10.313878 5.240837 13 6 0 0.063441 9.133694 4.239487 14 6 0 -1.258097 8.319193 4.395874 15 6 0 -1.262280 7.089439 3.487228 16 6 0 -1.427806 7.895496 5.824369 17 6 0 -2.170223 7.375630 8.072542 18 6 0 -0.877072 7.028088 7.795560 19 6 0 2.820617 4.524627 11.312868 20 6 0 0.069161 6.385370 8.712510 21 6 0 -0.209288 6.270707 10.078610 22 6 0 0.686395 5.659619 10.934016 23 6 0 1.889754 5.152879 10.432435 24 6 0 2.181294 5.264592 9.070264 25 6 0 1.275688 5.875430 8.223174 26 6 0 0.192751 9.629653 2.811867 27 6 0 1.221412 9.171641 1.995059 28 6 0 1.317796 9.627908 0.693666 29 6 0 0.424108 10.533232 0.153290 30 6 0 -0.604336 11.000155 0.960010 31 6 0 -0.697999 10.542295 2.258907 32 1 0 4.028722 12.289824 4.960570 33 1 0 0.037300 12.824138 3.946428 34 1 0 0.991755 7.854053 5.328250 35 1 0 -2.085174 8.974890 4.125222 36 1 0 -2.726955 7.233338 8.982383 37 1 0 -1.127436 6.672547 10.482604 38 1 0 0.464519 5.577655 11.987949 39 1 0 3.110533 4.871968 8.683797 40 1 0 1.494865 5.956694 7.169134 41 1 0 1.937792 8.464820 2.381792 42 1 0 0.534602 10.864606 -0.868262 43 1 0 -1.328933 11.713278 0.596082 44 1 0 -0.907757 10.831532 5.209464 45 1 0 0.199039 9.921122 6.243273 46 1 0 -0.412050 6.451907 3.722150 47 1 0 -2.177948 6.518120 3.627469 48 1 0 -1.197043 7.387154 2.442248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849235 0.000000 3 F 8.626038 5.410553 0.000000 4 O 4.646833 4.215475 4.784540 0.000000 5 N 5.381898 3.402013 5.619349 3.012844 0.000000 6 N 6.201243 4.665633 5.724891 3.113920 1.348687 7 N 7.486993 4.498801 5.767188 4.818989 2.185703 8 N 2.551106 5.225616 7.390692 2.793678 4.523701 9 N 9.328381 12.568620 13.214589 9.002697 10.430503 10 C 7.363643 5.126834 5.782211 4.237971 2.077024 11 C 6.296321 3.287922 5.641384 4.141581 1.342556 12 C 3.966166 2.903861 5.893368 2.414948 1.442468 13 C 3.993168 2.856062 4.868950 1.405063 2.493564 14 C 2.844638 3.066466 5.789354 2.437333 3.822717 15 C 3.753311 3.991239 5.463791 2.909501 5.033153 16 C 1.731166 4.206421 7.104359 2.955866 4.301058 17 C 1.711860 6.243295 9.474228 4.990652 5.951193 18 C 2.538389 6.275053 8.760608 4.097389 5.466972 19 C 8.171602 11.458737 12.308106 7.974295 9.426260 20 C 3.975444 7.547071 9.488398 4.770999 6.242655 21 C 4.688200 8.632127 10.857541 6.108128 7.267054 22 C 6.059630 9.846782 11.669310 6.984889 8.201274 23 C 6.749046 10.108013 11.256501 6.767074 8.246361 24 C 6.284000 9.205721 9.944306 5.592176 7.362428 25 C 4.971905 7.896667 8.988364 4.458920 6.311491 26 C 5.203898 2.363727 3.615444 2.349623 2.869981 27 C 6.352093 3.613471 2.343369 2.640416 3.661823 28 C 7.502942 4.066492 1.344091 4.021538 4.603094 29 C 7.740804 3.611713 2.347442 4.930910 4.929737 30 C 6.833645 2.344120 3.602729 4.781191 4.368532 31 C 5.530969 1.355766 4.055063 3.669357 3.335019 32 H 8.283133 6.172248 6.164300 4.913776 3.115235 33 H 6.208273 2.657439 5.893788 4.682510 2.125849 34 H 4.138526 4.753340 5.717024 0.972598 3.451448 35 H 2.844795 2.359893 6.090144 3.348663 4.011470 36 H 2.442352 7.132519 10.547753 6.047655 6.850703 37 H 4.410494 8.649543 11.383071 6.625208 7.512111 38 H 6.753039 10.705245 12.721797 8.011656 9.059418 39 H 7.106793 9.642798 9.787461 5.758699 7.680378 40 H 4.915179 7.283377 7.966880 3.581819 5.776843 41 H 6.501209 4.497517 2.583695 2.248416 3.931349 42 H 8.764764 4.498118 2.587635 5.970605 5.889545 43 H 7.269689 2.557573 4.499284 5.745250 5.020744 44 H 3.696040 2.323973 6.411329 3.345489 2.051465 45 H 3.624248 3.890438 6.706591 2.569175 2.057697 46 H 4.223899 4.805657 5.410125 2.567539 5.213961 47 H 3.539019 4.576820 6.401266 3.903385 5.931510 48 H 4.648847 3.725030 4.678524 3.271477 5.180176 6 7 8 9 10 6 N 0.000000 7 N 2.259203 0.000000 8 N 4.850291 6.688182 0.000000 9 N 9.807402 12.012804 7.606832 0.000000 10 C 1.318929 1.355937 6.152160 10.863470 0.000000 11 C 2.201372 1.318672 5.760674 11.721053 2.082951 12 C 2.440310 3.587343 3.289287 9.910447 3.468042 13 C 3.198413 4.419632 2.953986 9.960878 4.224053 14 C 4.643644 5.818284 2.463248 10.008189 5.715136 15 C 5.691113 6.889037 3.132875 10.287122 6.726751 16 C 4.971622 6.463337 1.301530 8.865654 6.188946 17 C 6.462811 8.096885 2.300813 7.744395 7.715323 18 C 5.740593 7.617248 1.376351 6.843746 7.044883 19 C 8.882738 11.096100 6.465058 1.159412 9.993185 20 C 6.220414 8.289054 2.455743 5.377793 7.515762 21 C 7.228889 9.254640 3.729636 4.819495 8.482129 22 C 7.971823 10.080012 4.867819 3.501314 9.181004 23 C 7.830962 10.037023 5.070824 2.586427 9.011942 24 C 6.911239 9.155989 4.228638 3.501608 8.108891 25 C 6.047493 8.245565 2.849195 4.820653 7.316446 26 C 3.621554 4.165695 4.410012 11.310548 4.258721 27 C 4.001005 4.543295 5.167449 11.524495 4.470143 28 C 4.963352 4.962376 6.510121 12.848811 5.124787 29 C 5.550780 5.068415 7.178665 13.908783 5.573149 30 C 5.280431 4.723058 6.658452 13.740210 5.399042 31 C 4.366688 4.258786 5.336400 12.503266 4.762138 32 H 2.094537 2.144686 6.883075 10.892324 1.077440 33 H 3.224356 2.147029 6.089029 12.468344 3.140543 34 H 3.497537 5.417385 1.961323 8.143599 4.744728 35 H 5.063526 5.866853 3.314912 10.914471 6.006029 36 H 7.350222 8.953793 3.340554 7.705698 8.581135 37 H 7.624610 9.511868 4.075975 5.620108 8.857804 38 H 8.841386 10.899703 5.825748 3.483104 10.018421 39 H 7.089102 9.347751 4.861744 3.484163 8.221419 40 H 5.505260 7.690883 2.491937 5.632038 6.768529 41 H 3.954735 4.918783 4.919453 10.749445 4.542570 42 H 6.462161 5.754264 8.247130 14.916622 6.338964 43 H 6.035689 5.191880 7.413590 14.630052 6.057536 44 H 3.283741 3.899815 3.763754 10.634087 4.107104 45 H 2.618294 4.195365 2.695825 8.931266 3.814399 46 H 5.622932 7.074936 2.924187 9.531354 6.711396 47 H 6.652054 7.841357 3.442870 10.486275 7.718265 48 H 5.879821 6.795393 4.132542 11.227649 6.760978 11 12 13 14 15 11 C 0.000000 12 C 2.505615 0.000000 13 C 3.439157 1.547842 0.000000 14 C 4.696043 2.528905 1.560235 0.000000 15 C 5.866778 3.896885 2.549982 1.529035 0.000000 16 C 5.365569 2.891954 2.503758 1.499639 2.477772 17 C 7.053686 4.644010 4.772039 3.903867 4.683095 18 C 6.702918 4.263388 4.238372 3.656501 4.325954 19 C 10.730772 8.836251 8.881342 8.881411 9.191788 20 C 7.544481 5.242727 5.249881 4.912701 5.438016 21 C 8.531464 6.310058 6.508950 6.131050 6.724985 22 C 9.485679 7.381298 7.567958 7.321318 7.829200 23 C 9.564297 7.548859 7.585177 7.508301 7.869021 24 C 8.698624 6.687008 6.541533 6.558195 6.808712 25 C 7.652703 5.486752 5.287305 5.200026 5.508565 26 C 3.289555 2.527721 1.516837 2.516216 3.004316 27 C 4.022558 3.635878 2.525825 3.555073 3.568032 28 C 4.603085 4.771045 3.793481 4.696201 4.572155 29 C 4.614859 5.106237 4.334258 5.072603 5.081216 30 C 3.982081 4.384104 3.832046 4.406827 4.702491 31 C 3.266235 3.082001 2.546889 3.134090 3.708019 32 H 3.123149 4.454100 5.119039 6.635906 7.563692 33 H 1.077245 2.824357 3.702154 4.708991 5.898012 34 H 4.704698 2.636554 1.919545 2.479419 3.009098 35 H 4.634518 2.753649 2.157504 1.089608 2.153861 36 H 7.918162 5.584115 5.821746 4.936870 5.688823 37 H 8.707682 6.489540 6.815566 6.306885 7.009085 38 H 10.312022 8.254081 8.534925 8.253668 8.805089 39 H 9.002056 7.131278 6.870150 7.025281 7.144438 40 H 7.110151 4.980002 4.552487 4.566308 4.737235 41 H 4.531104 3.894764 2.722428 3.780402 3.654329 42 H 5.438261 6.153243 5.413608 6.115884 6.037464 43 H 4.437501 5.042279 4.676255 5.095415 5.453719 44 H 2.639344 1.086293 2.183285 2.663929 4.134615 45 H 3.272483 1.087349 2.157218 2.846456 4.213036 46 H 6.183820 4.175132 2.772311 2.157881 1.088359 47 H 6.752455 4.686152 3.498517 2.163431 1.088357 48 H 5.818227 4.236134 2.805226 2.165427 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423990 0.000000 18 C 2.222904 1.367386 0.000000 19 C 7.715924 6.598213 5.684336 0.000000 20 C 3.586467 2.530813 1.466028 4.218381 0.000000 21 C 4.714158 3.015033 2.496372 3.708439 1.398896 22 C 5.964687 4.392379 3.763913 2.446761 2.417185 23 C 6.305746 5.195491 4.257328 1.427014 2.791368 24 C 5.521150 4.938383 3.753450 2.446540 2.417692 25 C 4.140509 3.761328 2.479082 3.709136 1.398283 26 C 3.835189 6.191847 5.722749 10.258362 6.734852 27 C 4.828096 7.187812 6.530257 10.534409 7.363092 28 C 6.071548 8.466808 7.874859 11.877264 8.739278 29 C 6.522912 8.911541 8.507843 12.898945 9.517930 30 C 5.829151 8.134943 7.910528 12.682447 9.047159 31 C 4.500076 6.781856 6.560202 11.426601 7.714762 32 H 7.059034 8.500623 7.732389 10.104924 8.038516 33 H 5.474004 7.182216 7.017556 11.440856 8.010885 34 H 2.470249 4.214040 3.203490 7.088404 3.802817 35 H 2.117622 4.259836 4.326769 9.774143 5.691219 36 H 3.478404 1.076107 2.207429 6.598775 2.934305 37 H 4.825451 2.718479 2.722002 4.570561 2.155818 38 H 6.851496 5.050246 4.634625 2.667546 3.396648 39 H 6.157481 5.876082 4.619395 2.667717 3.397227 40 H 3.756242 4.032667 2.677010 4.580281 2.144389 41 H 4.847960 7.102588 6.268695 9.801461 6.920540 42 H 7.580104 9.971310 9.579850 13.921248 10.586377 43 H 6.474583 8.684493 8.601609 13.555257 9.809061 44 H 3.044481 4.662006 4.599459 9.535689 5.744045 45 H 2.631590 3.929269 3.455033 7.854656 4.314573 46 H 2.745001 4.782295 4.140157 8.472518 5.013949 47 H 2.699305 4.527037 4.396059 9.382166 5.561003 48 H 3.427886 5.713793 5.374873 10.150052 6.474799 21 22 23 24 25 21 C 0.000000 22 C 1.381086 0.000000 23 C 2.404310 1.398728 0.000000 24 C 2.782788 2.421640 1.397493 0.000000 25 C 2.409157 2.782536 2.404161 1.382319 0.000000 26 C 8.015591 9.053958 8.999688 7.885150 6.674518 27 C 8.706670 9.619017 9.369442 8.139098 7.046798 28 C 10.083647 11.000488 10.732970 9.484278 8.412868 29 C 10.820457 11.834059 11.694321 10.505175 9.356460 30 C 10.279718 11.387191 11.407803 10.316619 9.085750 31 C 8.923735 10.050602 10.126640 9.085101 7.826082 32 H 8.965759 9.529576 9.244051 8.346044 7.705078 33 H 8.978414 10.028861 10.215092 9.380679 8.252800 34 H 5.149311 6.027719 5.844266 4.703507 3.517975 35 H 6.802527 8.064260 8.377873 7.511491 6.139646 36 H 2.909814 4.235142 5.267349 5.289101 4.294352 37 H 1.080594 2.125978 3.378660 3.863255 3.393438 38 H 2.140073 1.080149 2.152058 3.399737 3.862667 39 H 3.863054 3.400048 2.151035 1.080276 2.141441 40 H 3.386413 3.862152 3.383961 2.136466 1.079650 41 H 8.286440 9.087116 8.705408 7.418653 6.423789 42 H 11.895011 12.899950 12.734443 11.525886 10.396889 43 H 10.990611 12.148302 12.253679 11.212449 9.951736 44 H 6.708022 7.877849 8.206863 7.445726 6.197808 45 H 5.310562 6.356178 6.568389 5.796937 4.631069 46 H 6.362274 7.337937 7.212053 6.061145 4.841488 47 H 6.749374 7.894753 8.044728 7.085079 5.784562 48 H 7.780496 8.868023 8.852310 7.736215 6.466746 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398438 1.382423 0.000000 29 C 2.817448 2.425230 1.382135 0.000000 30 C 2.437827 2.783549 2.376677 1.387988 0.000000 31 C 1.390006 2.373278 2.710999 2.385965 1.380414 32 H 5.138881 5.137929 5.713264 6.260096 6.255634 33 H 3.393542 4.307052 4.736667 4.448119 3.557711 34 H 3.181721 3.591510 4.973151 5.854950 5.614890 35 H 2.709716 3.938250 4.876701 4.949866 4.038954 36 H 7.234796 8.256471 9.528735 9.938379 9.113336 37 H 8.326318 9.154287 10.513639 11.135839 10.472899 38 H 10.034591 10.646477 12.028859 12.830376 12.335372 39 H 8.101146 8.172831 9.469691 10.584722 10.536214 40 H 5.845674 6.097680 7.445861 8.444720 8.270209 41 H 2.141720 1.078127 2.141713 3.396438 3.861580 42 H 3.896835 3.396535 2.140663 1.079623 2.158271 43 H 3.400988 3.862812 3.370974 2.159103 1.079828 44 H 2.898982 4.197737 5.176314 5.237150 4.263609 45 H 3.443768 4.433316 5.668838 6.124805 5.451843 46 H 3.360427 3.612200 4.717103 5.485721 5.324748 47 H 3.995881 4.611028 5.522518 5.912846 5.447956 48 H 2.664010 3.038633 3.795119 4.214886 3.949950 31 32 33 34 35 31 C 0.000000 32 H 5.717930 0.000000 33 H 2.931757 4.152760 0.000000 34 H 4.416196 5.388360 5.246157 0.000000 35 H 2.804309 7.004735 4.399270 3.488702 0.000000 36 H 7.763439 9.347845 8.016171 5.250407 5.199701 37 H 9.098822 9.414490 9.050982 5.696867 6.828934 38 H 10.984232 10.350884 10.833287 7.057730 8.936700 39 H 9.377459 8.350453 9.753176 4.964045 8.038031 40 H 7.067299 7.169848 7.724773 2.691086 5.584942 41 H 3.358332 5.064853 5.006356 3.154305 4.414065 42 H 3.376741 6.943732 5.221907 6.904288 5.947196 43 H 2.129382 6.934380 3.784894 6.532429 4.530508 44 H 2.972110 5.153385 2.541431 3.533785 2.451328 45 H 4.131066 4.682152 3.705288 2.395504 3.255630 46 H 4.353633 7.438778 6.391990 2.552693 3.054055 47 H 4.500800 8.579771 6.691407 3.837238 2.508403 48 H 3.199621 7.595178 5.774682 3.652100 2.478323 36 37 38 39 40 36 H 0.000000 37 H 2.263540 0.000000 38 H 4.686173 2.449321 0.000000 39 H 6.304086 4.943499 4.291481 0.000000 40 H 4.768801 4.285790 4.942294 2.466012 0.000000 41 H 8.175831 8.844830 10.138270 7.348413 5.422686 42 H 10.993593 12.213840 13.901041 11.566718 9.466226 43 H 9.610119 11.099229 13.062809 11.485796 9.182435 44 H 5.521902 6.719481 8.685288 7.983360 5.777278 45 H 4.825800 5.503154 7.206767 6.318774 4.272362 46 H 5.799954 6.801779 8.357998 6.286712 3.970297 47 H 5.430290 6.936880 8.818431 7.499620 5.133044 48 H 6.718456 8.072350 9.856748 7.989887 5.624591 41 42 43 44 45 41 H 0.000000 42 H 4.276770 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657703 6.246619 4.715735 0.000000 45 H 4.478293 7.181692 6.118602 1.767090 0.000000 46 H 3.371963 6.437387 6.188295 4.651767 4.331852 47 H 4.720240 6.816265 6.074521 4.766720 4.906417 48 H 3.315449 5.103993 4.705431 4.427743 4.776801 46 47 48 46 H 0.000000 47 H 1.769673 0.000000 48 H 1.768911 1.766959 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389184 0.0704113 0.0657446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6521343589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6122821447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000056 -0.000273 0.000294 Rot= 1.000000 0.000010 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 2173. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975831 A.U. after 6 cycles NFock= 6 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 0.000002131 0.000001801 -0.000000309 2 9 0.000000528 0.000002078 0.000007336 3 9 -0.000010419 0.000000692 0.000004564 4 8 0.000001894 0.000003336 -0.000003439 5 7 0.000001848 -0.000022435 0.000003196 6 7 0.000001597 -0.000001498 -0.000004171 7 7 0.000000174 -0.000011040 0.000004550 8 7 0.000002050 -0.000001394 0.000003329 9 7 0.000001707 -0.000008162 -0.000004301 10 6 0.000009952 0.000003639 -0.000004691 11 6 0.000007933 0.000004735 -0.000006490 12 6 0.000009175 0.000015085 0.000001375 13 6 0.000003153 -0.000016623 0.000007239 14 6 0.000007125 0.000018167 0.000004133 15 6 -0.000012604 -0.000003376 -0.000004199 16 6 -0.000015211 0.000005578 0.000001452 17 6 0.000001802 0.000001148 0.000005084 18 6 -0.000003563 0.000004211 -0.000000553 19 6 -0.000014712 -0.000003680 -0.000000266 20 6 -0.000002481 -0.000001418 -0.000000911 21 6 -0.000000085 0.000000249 0.000004699 22 6 -0.000006833 0.000000097 0.000001432 23 6 0.000006217 -0.000006553 -0.000004126 24 6 -0.000005506 -0.000002518 -0.000004908 25 6 0.000000171 -0.000004192 -0.000004022 26 6 -0.000001185 0.000006709 -0.000001784 27 6 -0.000002819 -0.000002121 0.000002087 28 6 0.000009736 -0.000003357 -0.000016267 29 6 -0.000001076 -0.000000555 0.000004107 30 6 -0.000001293 0.000003739 0.000005533 31 6 0.000006371 0.000004653 -0.000005123 32 1 0.000006805 -0.000008330 -0.000000221 33 1 0.000009442 0.000004722 0.000002095 34 1 -0.000002017 -0.000001182 0.000002318 35 1 0.000001282 0.000005502 -0.000000163 36 1 0.000000221 0.000005879 0.000002370 37 1 0.000000784 0.000001226 -0.000000236 38 1 -0.000000634 -0.000001705 -0.000000326 39 1 -0.000003596 -0.000005988 -0.000003188 40 1 -0.000002987 -0.000003114 -0.000000922 41 1 -0.000003396 -0.000001242 0.000000820 42 1 0.000000922 0.000001043 -0.000000488 43 1 0.000002769 0.000003997 0.000001912 44 1 0.000003546 0.000000942 -0.000001901 45 1 -0.000000071 -0.000000943 0.000000184 46 1 -0.000002058 0.000003216 0.000000830 47 1 -0.000002078 0.000005946 0.000002071 48 1 -0.000004707 0.000003035 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022435 RMS 0.000005577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010235 RMS 0.000002612 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= -2.04D-08 DEPred=-2.18D-08 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.91D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00267 0.00370 0.00509 0.00803 Eigenvalues --- 0.01070 0.01228 0.01373 0.01676 0.01752 Eigenvalues --- 0.01846 0.01895 0.01934 0.02118 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02335 Eigenvalues --- 0.02410 0.02504 0.02577 0.02662 0.03764 Eigenvalues --- 0.04220 0.04561 0.05001 0.05289 0.05477 Eigenvalues --- 0.05609 0.05697 0.05944 0.06215 0.07036 Eigenvalues --- 0.07454 0.08093 0.08658 0.09617 0.12733 Eigenvalues --- 0.15493 0.15723 0.15871 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16022 0.16054 0.16132 0.16192 0.16855 Eigenvalues --- 0.19038 0.19477 0.21070 0.22023 0.22361 Eigenvalues --- 0.22561 0.22953 0.23450 0.23573 0.23856 Eigenvalues --- 0.23993 0.24555 0.24643 0.24989 0.25017 Eigenvalues --- 0.25034 0.25264 0.25733 0.25914 0.26571 Eigenvalues --- 0.29586 0.29718 0.30346 0.30980 0.31323 Eigenvalues --- 0.33360 0.34229 0.34800 0.34982 0.35016 Eigenvalues --- 0.35085 0.35116 0.35360 0.35833 0.35950 Eigenvalues --- 0.35965 0.35994 0.36023 0.36040 0.36160 Eigenvalues --- 0.36312 0.36439 0.36497 0.36806 0.38057 Eigenvalues --- 0.39559 0.40144 0.41322 0.42172 0.42922 Eigenvalues --- 0.43484 0.44258 0.46042 0.46109 0.46835 Eigenvalues --- 0.47214 0.47369 0.47620 0.47842 0.48275 Eigenvalues --- 0.48834 0.49342 0.50104 0.51855 0.52755 Eigenvalues --- 0.53393 0.53798 0.54601 0.56819 0.60318 Eigenvalues --- 0.64448 0.67442 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.82154406D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62568 -0.57209 -0.24464 0.19106 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031451 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00001 -0.00001 -0.00001 3.27142 R2 3.23495 0.00000 0.00000 0.00001 0.00001 3.23496 R3 2.56203 0.00000 0.00001 0.00000 0.00001 2.56204 R4 2.53996 -0.00001 -0.00001 -0.00001 -0.00002 2.53995 R5 2.65518 -0.00000 0.00001 -0.00000 0.00001 2.65519 R6 1.83794 0.00000 -0.00000 0.00001 0.00001 1.83795 R7 2.54865 -0.00000 0.00001 -0.00001 0.00000 2.54865 R8 2.53706 0.00001 0.00001 0.00000 0.00001 2.53708 R9 2.72587 -0.00001 -0.00001 -0.00001 -0.00003 2.72584 R10 2.49241 0.00000 0.00001 -0.00000 0.00001 2.49242 R11 2.56235 -0.00000 -0.00001 0.00000 -0.00001 2.56233 R12 2.49193 -0.00001 -0.00001 -0.00000 -0.00001 2.49192 R13 2.45953 0.00000 -0.00000 0.00001 0.00000 2.45954 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60093 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92500 -0.00000 0.00001 -0.00002 -0.00001 2.92499 R19 2.05280 -0.00000 -0.00001 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94842 -0.00000 -0.00003 -0.00000 -0.00003 2.94839 R22 2.86641 0.00000 0.00003 -0.00002 0.00001 2.86642 R23 2.88946 0.00001 0.00003 0.00000 0.00003 2.88949 R24 2.83391 0.00001 0.00002 -0.00000 0.00002 2.83393 R25 2.05906 -0.00000 -0.00000 0.00001 0.00000 2.05906 R26 2.05670 0.00000 0.00001 -0.00000 0.00001 2.05671 R27 2.05670 -0.00000 -0.00001 0.00000 -0.00001 2.05669 R28 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05700 R29 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69667 -0.00000 -0.00001 0.00000 -0.00001 2.69666 R33 2.64353 0.00000 0.00001 -0.00001 0.00001 2.64354 R34 2.64237 0.00000 0.00002 -0.00002 0.00000 2.64238 R35 2.60987 -0.00000 -0.00001 0.00001 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64321 0.00000 0.00002 -0.00001 0.00001 2.64322 R38 2.04119 0.00000 0.00001 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00001 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00001 0.00001 -0.00000 2.61220 R41 2.04143 0.00000 0.00001 -0.00001 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00002 -0.00002 0.00000 2.62673 R45 2.61240 0.00001 0.00002 -0.00000 0.00001 2.61241 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00001 0.00000 -0.00000 2.61185 R48 2.62292 0.00000 0.00001 0.00000 0.00001 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60860 -0.00000 -0.00001 -0.00000 -0.00001 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00001 0.00001 1.56208 A2 1.85430 -0.00000 -0.00005 0.00002 -0.00002 1.85427 A3 1.91576 -0.00000 -0.00001 0.00000 -0.00001 1.91575 A4 2.12736 0.00000 0.00003 -0.00001 0.00002 2.12738 A5 2.23742 -0.00000 -0.00001 0.00000 -0.00000 2.23742 A6 1.78478 0.00000 0.00001 -0.00000 0.00001 1.78480 A7 1.78530 0.00000 0.00002 -0.00000 0.00002 1.78532 A8 1.95804 0.00000 -0.00000 0.00001 0.00001 1.95805 A9 2.01153 -0.00000 -0.00002 0.00000 -0.00002 2.01151 A10 2.12125 -0.00000 -0.00000 -0.00001 -0.00001 2.12124 A11 2.15038 0.00000 0.00002 0.00000 0.00002 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13892 0.00000 0.00003 0.00000 0.00004 2.13895 A14 2.21683 -0.00000 -0.00003 -0.00000 -0.00004 2.21679 A15 1.97138 -0.00001 0.00001 -0.00004 -0.00003 1.97135 A16 1.87803 0.00000 0.00001 0.00000 0.00001 1.87804 A17 1.88553 0.00000 0.00001 0.00003 0.00003 1.88556 A18 1.93278 -0.00000 -0.00001 -0.00001 -0.00001 1.93277 A19 1.89599 0.00000 -0.00002 0.00001 -0.00001 1.89598 A20 1.89844 -0.00000 0.00000 0.00001 0.00001 1.89846 A21 1.91358 -0.00000 -0.00001 0.00001 -0.00001 1.91357 A22 1.92776 0.00000 0.00000 0.00006 0.00006 1.92782 A23 1.86738 0.00000 -0.00005 0.00004 -0.00000 1.86738 A24 1.90082 0.00000 0.00001 0.00000 0.00001 1.90082 A25 1.93960 -0.00001 0.00004 -0.00008 -0.00005 1.93955 A26 1.91477 -0.00000 0.00001 -0.00002 -0.00001 1.91476 A27 1.94186 -0.00000 -0.00001 0.00001 0.00000 1.94187 A28 1.91646 0.00001 0.00005 0.00001 0.00006 1.91652 A29 1.87957 -0.00000 0.00002 -0.00002 -0.00000 1.87956 A30 1.91615 -0.00000 -0.00004 -0.00001 -0.00005 1.91610 A31 1.91166 0.00000 -0.00001 -0.00001 -0.00001 1.91164 A32 1.89730 -0.00000 -0.00001 0.00001 0.00000 1.89730 A33 1.91847 -0.00000 -0.00004 -0.00000 -0.00004 1.91843 A34 1.92615 0.00000 0.00001 -0.00000 0.00001 1.92616 A35 1.92875 0.00000 0.00004 -0.00002 0.00002 1.92877 A36 1.89858 0.00000 0.00000 0.00001 0.00001 1.89858 A37 1.89717 0.00000 -0.00001 0.00001 -0.00001 1.89716 A38 1.89410 -0.00000 0.00000 0.00000 0.00001 1.89410 A39 1.98587 -0.00000 0.00000 -0.00001 -0.00001 1.98587 A40 2.15094 0.00001 0.00001 0.00001 0.00002 2.15096 A41 2.14633 -0.00000 -0.00001 0.00000 -0.00001 2.14632 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00001 1.92943 A43 2.10523 0.00000 0.00000 0.00000 0.00001 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00001 -0.00001 -0.00000 1.98929 A46 2.08564 -0.00000 -0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11561 -0.00000 -0.00002 0.00001 -0.00001 2.11560 A49 2.09200 0.00000 0.00001 -0.00001 0.00001 2.09201 A50 2.07557 0.00000 0.00001 -0.00000 0.00000 2.07557 A51 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10834 A52 2.09872 -0.00000 0.00001 -0.00002 -0.00001 2.09871 A53 2.07604 0.00000 -0.00000 0.00001 0.00001 2.07605 A54 2.08995 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09983 0.00000 -0.00000 0.00001 0.00001 2.09983 A56 2.09339 0.00000 0.00001 -0.00001 -0.00000 2.09338 A57 2.09377 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09496 0.00000 -0.00001 0.00001 0.00000 2.09496 A59 2.09445 0.00000 0.00001 -0.00001 0.00000 2.09446 A60 2.08974 0.00000 -0.00000 0.00001 0.00000 2.08975 A61 2.09336 -0.00000 0.00001 -0.00001 -0.00000 2.09336 A62 2.10008 -0.00000 -0.00001 0.00000 -0.00000 2.10008 A63 2.10830 -0.00000 -0.00001 -0.00000 -0.00001 2.10829 A64 2.08217 0.00000 0.00002 -0.00001 0.00001 2.08218 A65 2.09270 -0.00000 -0.00002 0.00001 -0.00000 2.09269 A66 2.10369 0.00001 -0.00004 0.00004 -0.00000 2.10369 A67 2.13467 -0.00001 0.00005 -0.00005 -0.00001 2.13466 A68 2.04481 0.00000 -0.00001 0.00001 0.00001 2.04482 A69 2.08938 -0.00000 0.00001 -0.00001 -0.00000 2.08938 A70 2.09046 -0.00000 -0.00002 0.00000 -0.00002 2.09044 A71 2.10335 0.00000 0.00002 0.00000 0.00002 2.10337 A72 2.06836 0.00000 0.00001 -0.00000 0.00000 2.06837 A73 2.07458 0.00000 -0.00000 0.00001 0.00001 2.07459 A74 2.14024 -0.00000 -0.00001 -0.00001 -0.00001 2.14023 A75 2.06260 0.00000 0.00000 0.00001 0.00001 2.06261 A76 2.09996 -0.00000 -0.00001 -0.00001 -0.00001 2.09995 A77 2.12062 -0.00000 0.00000 -0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00001 -0.00001 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00001 0.00001 -0.00002 -0.00001 2.07382 A82 2.05768 0.00000 -0.00002 0.00003 0.00001 2.05769 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14138 0.00001 -0.00004 0.00012 0.00009 3.14147 A85 3.14150 -0.00000 0.00004 -0.00008 -0.00004 3.14146 D1 0.00051 0.00000 0.00003 -0.00002 0.00001 0.00053 D2 3.13301 0.00000 -0.00006 0.00001 -0.00005 3.13296 D3 0.00535 -0.00000 -0.00003 0.00004 0.00001 0.00536 D4 -3.12094 -0.00000 -0.00005 0.00000 -0.00005 -3.12099 D5 1.24395 0.00000 -0.00004 0.00001 -0.00003 1.24392 D6 -0.85081 -0.00000 -0.00004 -0.00003 -0.00007 -0.85088 D7 -2.93407 -0.00000 -0.00002 -0.00006 -0.00009 -2.93416 D8 0.00645 0.00000 -0.00002 0.00005 0.00003 0.00648 D9 3.07599 0.00000 0.00003 0.00002 0.00005 3.07604 D10 -0.00818 -0.00000 0.00003 -0.00007 -0.00004 -0.00822 D11 -3.13731 0.00000 0.00012 -0.00004 0.00008 -3.13723 D12 -3.07192 -0.00000 -0.00003 -0.00004 -0.00006 -3.07198 D13 0.08213 0.00000 0.00007 -0.00002 0.00005 0.08219 D14 -1.34761 -0.00000 0.00002 0.00000 0.00002 -1.34759 D15 2.79691 0.00000 0.00001 0.00004 0.00005 2.79696 D16 0.74996 -0.00000 0.00000 0.00001 0.00001 0.74997 D17 1.70767 0.00000 0.00007 -0.00003 0.00004 1.70771 D18 -0.43100 0.00000 0.00007 0.00001 0.00007 -0.43092 D19 -2.47794 -0.00000 0.00006 -0.00002 0.00004 -2.47790 D20 -0.00288 -0.00000 0.00001 -0.00001 -0.00001 -0.00289 D21 3.13049 -0.00000 0.00004 -0.00007 -0.00003 3.13046 D22 -0.00179 -0.00000 0.00001 -0.00002 -0.00001 -0.00180 D23 -3.13500 0.00000 -0.00003 0.00003 0.00001 -3.13500 D24 0.00588 0.00000 -0.00002 0.00005 0.00003 0.00591 D25 3.13432 -0.00000 -0.00012 0.00003 -0.00009 3.13423 D26 -0.00625 -0.00000 -0.00003 -0.00000 -0.00003 -0.00628 D27 -3.13878 -0.00000 0.00007 -0.00003 0.00003 -3.13874 D28 0.01061 0.00000 0.00000 0.00003 0.00004 0.01065 D29 -3.13838 0.00000 -0.00000 0.00003 0.00003 -3.13835 D30 1.25013 -0.00000 0.00003 -0.00021 -0.00018 1.24995 D31 -2.92193 0.00000 0.00002 -0.00013 -0.00011 -2.92204 D32 -0.81064 -0.00000 0.00007 -0.00021 -0.00014 -0.81079 D33 -2.92528 -0.00000 0.00004 -0.00024 -0.00019 -2.92548 D34 -0.81415 0.00000 0.00004 -0.00017 -0.00012 -0.81428 D35 1.29713 -0.00000 0.00009 -0.00025 -0.00016 1.29697 D36 -0.84145 -0.00000 0.00003 -0.00022 -0.00019 -0.84164 D37 1.26968 0.00000 0.00002 -0.00015 -0.00012 1.26956 D38 -2.90222 -0.00000 0.00007 -0.00023 -0.00016 -2.90238 D39 -0.98064 -0.00000 -0.00001 -0.00005 -0.00006 -0.98070 D40 1.14429 -0.00000 -0.00004 -0.00005 -0.00008 1.14421 D41 -3.07576 0.00000 -0.00001 -0.00004 -0.00004 -3.07581 D42 -3.08306 -0.00000 0.00000 -0.00009 -0.00009 -3.08316 D43 -0.95813 -0.00001 -0.00002 -0.00009 -0.00011 -0.95824 D44 1.10500 -0.00000 0.00000 -0.00008 -0.00008 1.10492 D45 1.07370 0.00000 -0.00006 0.00002 -0.00003 1.07366 D46 -3.08456 0.00000 -0.00008 0.00003 -0.00005 -3.08461 D47 -1.02143 0.00000 -0.00006 0.00004 -0.00002 -1.02144 D48 0.08544 0.00000 0.00007 0.00001 0.00007 0.08552 D49 -3.06284 0.00000 0.00005 0.00003 0.00007 -3.06277 D50 2.17396 0.00000 0.00004 -0.00000 0.00004 2.17399 D51 -0.97433 0.00000 0.00002 0.00001 0.00004 -0.97429 D52 -2.00617 -0.00000 0.00008 -0.00007 0.00001 -2.00616 D53 1.12873 -0.00000 0.00006 -0.00005 0.00001 1.12874 D54 1.02102 0.00000 -0.00019 -0.00008 -0.00027 1.02074 D55 3.11511 0.00000 -0.00021 -0.00007 -0.00028 3.11482 D56 -1.07297 0.00000 -0.00017 -0.00008 -0.00025 -1.07322 D57 -1.10410 -0.00000 -0.00022 -0.00009 -0.00032 -1.10441 D58 0.98999 -0.00000 -0.00024 -0.00009 -0.00033 0.98967 D59 3.08510 -0.00000 -0.00020 -0.00009 -0.00030 3.08480 D60 3.09703 -0.00000 -0.00018 -0.00010 -0.00028 3.09675 D61 -1.09206 -0.00000 -0.00020 -0.00009 -0.00029 -1.09235 D62 1.00304 -0.00000 -0.00016 -0.00010 -0.00026 1.00278 D63 2.29936 0.00000 0.00031 0.00009 0.00041 2.29976 D64 -0.85216 0.00000 0.00021 0.00013 0.00034 -0.85182 D65 -1.84360 0.00000 0.00031 0.00011 0.00042 -1.84318 D66 1.28807 0.00000 0.00021 0.00014 0.00035 1.28842 D67 0.24724 0.00000 0.00027 0.00010 0.00037 0.24761 D68 -2.90427 -0.00000 0.00017 0.00013 0.00030 -2.90397 D69 -0.01004 0.00000 0.00002 -0.00005 -0.00003 -0.01006 D70 3.13957 0.00000 0.00003 -0.00005 -0.00002 3.13955 D71 3.11466 0.00000 0.00004 -0.00001 0.00003 3.11469 D72 -0.01892 0.00000 0.00005 -0.00001 0.00004 -0.01888 D73 2.95057 -0.00000 0.00007 -0.00022 -0.00016 2.95041 D74 -0.18987 -0.00000 0.00005 -0.00019 -0.00014 -0.19001 D75 -0.19944 -0.00000 0.00006 -0.00023 -0.00016 -0.19960 D76 2.94331 -0.00000 0.00005 -0.00019 -0.00014 2.94317 D77 3.13785 0.00000 0.00000 0.00001 0.00002 3.13786 D78 -0.01744 0.00000 0.00002 -0.00001 0.00001 -0.01743 D79 -0.00489 -0.00000 0.00002 -0.00002 -0.00000 -0.00490 D80 3.12301 -0.00000 0.00003 -0.00004 -0.00001 3.12299 D81 -3.14055 -0.00000 -0.00000 -0.00002 -0.00002 -3.14057 D82 -0.00586 -0.00000 -0.00001 -0.00001 -0.00002 -0.00588 D83 0.00217 -0.00000 -0.00001 0.00002 0.00000 0.00218 D84 3.13686 0.00000 -0.00002 0.00003 0.00001 3.13686 D85 0.00443 0.00000 -0.00001 0.00001 0.00001 0.00444 D86 3.13881 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D87 -3.12364 0.00000 -0.00002 0.00004 0.00001 -3.12362 D88 0.01074 -0.00000 -0.00001 0.00001 0.00000 0.01074 D89 3.13788 -0.00000 0.00001 -0.00002 -0.00001 3.13787 D90 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D91 0.00347 0.00000 -0.00000 0.00000 0.00000 0.00348 D92 -3.13564 0.00000 -0.00001 0.00002 0.00001 -3.13563 D93 -3.14055 0.00000 -0.00001 0.00002 0.00001 -3.14054 D94 0.00357 0.00000 -0.00000 0.00001 0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00001 -0.00001 -0.00001 -3.14051 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 0.00001 -0.00002 -0.00000 -3.13370 D99 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D100 0.00536 0.00000 0.00001 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D102 -0.00911 -0.00000 -0.00002 0.00000 -0.00002 -0.00914 D103 -0.00148 -0.00000 0.00001 -0.00002 -0.00001 -0.00149 D104 3.13884 -0.00000 -0.00000 -0.00002 -0.00002 3.13881 D105 0.02868 -0.00000 0.00005 -0.00009 -0.00004 0.02864 D106 -3.13392 -0.00000 -0.00001 0.00002 0.00000 -3.13392 D107 -3.11939 -0.00000 0.00003 -0.00008 -0.00005 -3.11943 D108 0.00120 -0.00000 -0.00003 0.00003 -0.00000 0.00120 D109 3.14130 0.00000 0.00001 -0.00000 0.00001 3.14131 D110 -0.00131 0.00000 0.00002 -0.00001 0.00001 -0.00130 D111 0.00100 0.00000 0.00003 -0.00000 0.00002 0.00102 D112 3.14157 0.00000 0.00003 -0.00001 0.00002 -3.14159 D113 -3.13826 -0.00000 -0.00002 0.00001 -0.00000 -3.13826 D114 -0.00097 -0.00000 -0.00001 -0.00000 -0.00001 -0.00098 D115 0.00436 -0.00000 -0.00003 0.00002 -0.00000 0.00436 D116 -3.14153 -0.00000 -0.00002 0.00001 -0.00001 -3.14154 D117 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D118 3.13424 0.00000 0.00000 0.00001 0.00001 3.13425 D119 3.14143 -0.00000 -0.00001 0.00001 0.00000 3.14143 D120 -0.00299 0.00000 -0.00001 0.00002 0.00002 -0.00298 D121 3.12262 0.00000 -0.00003 0.00009 0.00005 3.12268 D122 0.00186 0.00000 0.00003 -0.00002 0.00001 0.00186 D123 -0.01620 0.00000 -0.00004 0.00008 0.00004 -0.01616 D124 -3.13697 -0.00000 0.00003 -0.00003 -0.00001 -3.13698 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001563 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-6.275660D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902558 8.103384 6.707037 2 9 0 -1.698049 11.030842 3.033233 3 9 0 2.321148 9.169642 -0.074201 4 8 0 1.177260 8.315408 4.492391 5 7 0 1.079610 11.286638 4.980858 6 7 0 2.365332 11.070243 5.325893 7 7 0 2.158844 13.024840 4.211961 8 7 0 -0.480569 7.326257 6.511718 9 7 0 3.577161 4.015067 12.028467 10 6 0 2.968373 12.139905 4.844493 11 6 0 0.977452 12.448227 4.315462 12 6 0 0.046765 10.313847 5.240830 13 6 0 0.063385 9.133659 4.239491 14 6 0 -1.258196 8.319252 4.395857 15 6 0 -1.262505 7.089551 3.487112 16 6 0 -1.427954 7.895393 5.824309 17 6 0 -2.170482 7.375035 8.072342 18 6 0 -0.877201 7.027899 7.795466 19 6 0 2.820823 4.525207 11.312961 20 6 0 0.069116 6.385356 8.712452 21 6 0 -0.209380 6.270643 10.078541 22 6 0 0.686380 5.659743 10.933998 23 6 0 1.889872 5.153250 10.432477 24 6 0 2.181458 5.265018 9.070318 25 6 0 1.275774 5.875664 8.223176 26 6 0 0.192697 9.629670 2.811883 27 6 0 1.221297 9.171611 1.995031 28 6 0 1.317674 9.627916 0.693643 29 6 0 0.424036 10.533332 0.153342 30 6 0 -0.604347 11.000311 0.960116 31 6 0 -0.698003 10.542404 2.258990 32 1 0 4.029051 12.289213 4.960885 33 1 0 0.037791 12.824165 3.946467 34 1 0 0.991708 7.854037 5.328249 35 1 0 -2.085230 8.975027 4.125265 36 1 0 -2.727264 7.232510 8.982115 37 1 0 -1.127628 6.672309 10.482479 38 1 0 0.464473 5.577743 11.987922 39 1 0 3.110804 4.872589 8.683903 40 1 0 1.494998 5.956967 7.169149 41 1 0 1.937636 8.464736 2.381738 42 1 0 0.534528 10.864739 -0.868201 43 1 0 -1.328903 11.713501 0.596237 44 1 0 -0.907664 10.831634 5.209343 45 1 0 0.198891 9.921064 6.243280 46 1 0 -0.412146 6.452101 3.721804 47 1 0 -2.178077 6.518132 3.627540 48 1 0 -1.197537 7.387329 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849504 0.000000 3 F 8.626076 5.410559 0.000000 4 O 4.646991 4.215462 4.784553 0.000000 5 N 5.382421 3.402067 5.619315 3.012696 0.000000 6 N 6.201651 4.665716 5.724967 3.113736 1.348687 7 N 7.487584 4.499005 5.767155 4.818806 2.185702 8 N 2.551098 5.225521 7.390671 2.793654 4.523528 9 N 9.328382 12.568340 13.214453 9.002494 10.429875 10 C 7.364129 5.127004 5.782293 4.237787 2.077038 11 C 6.296965 3.288069 5.641257 4.141427 1.342563 12 C 3.966663 2.903781 5.893350 2.414940 1.442455 13 C 3.993378 2.856048 4.868955 1.405066 2.493522 14 C 2.844657 3.066421 5.789325 2.437371 3.822687 15 C 3.753071 3.991175 5.463725 2.909598 5.033121 16 C 1.731163 4.206436 7.104357 2.955936 4.301143 17 C 1.711866 6.243456 9.474254 4.990764 5.951554 18 C 2.538388 6.275046 8.760602 4.097413 5.466990 19 C 8.171596 11.458508 12.308042 7.974152 9.425726 20 C 3.975444 7.546983 9.488370 4.770954 6.242472 21 C 4.688196 8.632034 10.857529 6.108102 7.266916 22 C 6.059625 9.846639 11.669288 6.984828 8.201003 23 C 6.749043 10.107823 11.256451 6.766956 8.245916 24 C 6.283998 9.205526 9.944235 5.592022 7.361906 25 C 4.971908 7.896518 8.988301 4.458791 6.311081 26 C 5.204073 2.363725 3.615441 2.349629 2.869949 27 C 6.352188 3.613473 2.343372 2.640422 3.661772 28 C 7.503031 4.066506 1.344083 4.021552 4.603069 29 C 7.740916 3.611721 2.347438 4.930910 4.929722 30 C 6.833817 2.344126 3.602733 4.781192 4.368531 31 C 5.531184 1.355771 4.055062 3.669359 3.335019 32 H 8.283562 6.172439 6.164474 4.913585 3.115246 33 H 6.209039 2.657657 5.893643 4.682447 2.125875 34 H 4.138663 4.753313 5.717053 0.972601 3.451254 35 H 2.844878 2.359835 6.090120 3.348689 4.011458 36 H 2.442361 7.132728 10.547786 6.047776 6.851153 37 H 4.410478 8.649478 11.383067 6.625213 7.512108 38 H 6.753037 10.705104 12.721784 8.011608 9.059184 39 H 7.106796 9.642574 9.787370 5.758504 7.679734 40 H 4.915196 7.283238 7.966801 3.581653 5.776379 41 H 6.501251 4.497505 2.583719 2.248406 3.931255 42 H 8.764865 4.498129 2.587625 5.970606 5.889533 43 H 7.269884 2.557584 4.499286 5.745250 5.020761 44 H 3.696760 2.323757 6.411184 3.345492 2.051461 45 H 3.624640 3.890295 6.706652 2.569231 2.057709 46 H 4.223802 4.805471 5.409766 2.567475 5.213760 47 H 3.538530 4.576919 6.401282 3.903390 5.931495 48 H 4.648573 3.724929 4.678645 3.271780 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259188 0.000000 8 N 4.850027 6.687991 0.000000 9 N 9.806555 12.011885 7.606817 0.000000 10 C 1.318932 1.355929 6.151914 10.862462 0.000000 11 C 2.201368 1.318666 5.760550 11.720371 2.082955 12 C 2.440312 3.587329 3.289214 9.910112 3.468049 13 C 3.198372 4.419614 2.953914 9.960660 4.224037 14 C 4.643584 5.818293 2.463252 10.008167 5.715115 15 C 5.691064 6.889026 3.133001 10.287349 6.726729 16 C 4.971630 6.463436 1.301532 8.865646 6.188991 17 C 6.463060 8.097276 2.300810 7.744399 7.715621 18 C 5.740501 7.617241 1.376351 6.843742 7.044805 19 C 8.882002 11.095322 6.465061 1.159413 9.992321 20 C 6.220093 8.288795 2.455744 5.377788 7.515426 21 C 7.228621 9.254427 3.729624 4.819515 8.481840 22 C 7.971401 10.079612 4.867812 3.501348 9.180526 23 C 7.830330 10.036388 5.070829 2.586424 9.011219 24 C 6.910511 9.155270 4.228656 3.501572 8.108076 25 C 6.046903 8.245021 2.849219 4.820627 7.315812 26 C 3.621579 4.165708 4.409964 11.310340 4.258774 27 C 4.001032 4.543253 5.167412 11.524317 4.470177 28 C 4.963430 4.962380 6.510094 12.848642 5.124886 29 C 5.550872 5.068487 7.178620 13.908579 5.573296 30 C 5.280520 4.723181 6.658399 13.739979 5.399203 31 C 4.366752 4.258891 5.336345 12.503033 4.762262 32 H 2.094536 2.144693 6.882782 10.891116 1.077440 33 H 3.224362 2.147003 6.089023 12.467801 3.140537 34 H 3.497260 5.417149 1.961313 8.143413 4.744459 35 H 5.063491 5.866913 3.314896 10.914416 6.006051 36 H 7.350557 8.954300 3.340552 7.705711 8.581533 37 H 7.624498 9.511831 4.075939 5.620147 8.857692 38 H 8.841010 10.899345 5.825738 3.483163 10.017987 39 H 7.088221 9.346854 4.861773 3.484098 8.220416 40 H 5.504603 7.690284 2.491995 5.631993 6.767834 41 H 3.954698 4.918658 4.919410 10.749278 4.542516 42 H 6.462265 5.754344 8.247089 14.916422 6.339126 43 H 6.035793 5.192056 7.413535 14.629806 6.057729 44 H 3.283751 3.899794 3.763809 10.633893 4.107110 45 H 2.618335 4.195366 2.695691 8.930951 3.814431 46 H 5.622697 7.074683 2.924458 9.531755 6.711144 47 H 6.651968 7.841408 3.442830 10.486356 7.718241 48 H 5.879962 6.795521 4.132710 11.227986 6.761147 11 12 13 14 15 11 C 0.000000 12 C 2.505606 0.000000 13 C 3.439134 1.547836 0.000000 14 C 4.696064 2.528895 1.560220 0.000000 15 C 5.866768 3.896895 2.549988 1.529052 0.000000 16 C 5.365715 2.892086 2.503806 1.499649 2.477749 17 C 7.054140 4.644379 4.772176 3.903889 4.682974 18 C 6.702992 4.263487 4.238382 3.656513 4.325987 19 C 10.730203 8.835979 8.881175 8.881413 9.192026 20 C 7.544335 5.242680 5.249818 4.912708 5.438132 21 C 8.531365 6.310036 6.508899 6.131045 6.725074 22 C 9.485423 7.381189 7.567869 7.321314 7.829343 23 C 9.563842 7.548642 7.585037 7.508307 7.869234 24 C 8.698090 6.686745 6.541369 6.558212 6.808964 25 C 7.652307 5.486558 5.287170 5.200047 5.508782 26 C 3.289506 2.527682 1.516843 2.516199 3.004289 27 C 4.022446 3.635855 2.525827 3.555049 3.567990 28 C 4.602986 4.771019 3.793491 4.696180 4.572100 29 C 4.614795 5.106177 4.334255 5.072572 5.081148 30 C 3.982072 4.384027 3.832043 4.406803 4.702438 31 C 3.266249 3.081929 2.546892 3.134074 3.707983 32 H 3.123157 4.454103 5.119026 6.635874 7.563666 33 H 1.077242 2.824386 3.702209 4.709116 5.898098 34 H 4.704521 2.636517 1.919534 2.479485 3.009269 35 H 4.634578 2.753603 2.157490 1.089609 2.153865 36 H 7.918729 5.584540 5.821905 4.936895 5.688674 37 H 8.707737 6.489598 6.815545 6.306856 7.009097 38 H 10.311805 8.253994 8.534846 8.253660 8.805214 39 H 9.001375 7.130944 6.869955 7.025310 7.144745 40 H 7.109700 4.979778 4.552338 4.566356 4.737506 41 H 4.530943 3.894742 2.722411 3.780368 3.654297 42 H 5.438196 6.153182 5.413606 6.115854 6.037393 43 H 4.437537 5.042196 4.676254 5.095394 5.453666 44 H 2.639329 1.086292 2.183270 2.663962 4.134631 45 H 3.272490 1.087349 2.157206 2.846380 4.213028 46 H 6.183602 4.175059 2.772163 2.157870 1.088363 47 H 6.752527 4.686158 3.498517 2.163452 1.088353 48 H 5.818300 4.236212 2.805368 2.165455 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.423999 0.000000 18 C 2.222911 1.367384 0.000000 19 C 7.715929 6.598201 5.684331 0.000000 20 C 3.586475 2.530811 1.466029 4.218376 0.000000 21 C 4.714152 3.015035 2.496369 3.708432 1.398899 22 C 5.964685 4.392375 3.763910 2.446759 2.417187 23 C 6.305754 5.195483 4.257327 1.427011 2.791366 24 C 5.521169 4.938371 3.753451 2.446540 2.417688 25 C 4.140533 3.761322 2.479089 3.709135 1.398285 26 C 3.835223 6.191964 5.722760 10.258212 6.734802 27 C 4.828109 7.187876 6.530256 10.534296 7.363049 28 C 6.071561 8.466871 7.874862 11.877164 8.739245 29 C 6.522918 8.911617 8.507839 12.898809 9.517880 30 C 5.829170 8.135057 7.910532 12.682278 9.047104 31 C 4.500110 6.781996 6.560214 11.426425 7.714706 32 H 7.059041 8.500853 7.732242 10.103884 8.038089 33 H 5.474257 7.182780 7.017741 11.440420 8.010859 34 H 2.470334 4.214134 3.203510 7.088268 3.802766 35 H 2.117633 4.259889 4.326778 9.774110 5.691211 36 H 3.478413 1.076108 2.207428 6.598758 2.934302 37 H 4.825420 2.718480 2.721985 4.570559 2.155814 38 H 6.851490 5.050249 4.634624 2.667543 3.396653 39 H 6.157511 5.876072 4.619401 2.667716 3.397226 40 H 3.756293 4.032669 2.677031 4.580276 2.144398 41 H 4.847953 7.102609 6.268673 9.801360 6.920487 42 H 7.580108 9.971379 9.579845 13.921118 10.586330 43 H 6.474604 8.684623 8.601615 13.555072 9.809003 44 H 3.044732 4.662568 4.599712 9.535554 5.744150 45 H 2.631636 3.929587 3.455091 7.854392 4.314497 46 H 2.745084 4.782335 4.140355 8.472938 5.014244 47 H 2.699134 4.526654 4.395878 9.382241 5.560920 48 H 3.427875 5.713669 5.374939 10.150396 6.474971 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782787 2.421646 1.397495 0.000000 25 C 2.409164 2.782546 2.404165 1.382318 0.000000 26 C 8.015551 9.053883 8.999567 7.885009 6.674407 27 C 8.706641 9.618965 9.369350 8.138984 7.046704 28 C 10.083626 11.000446 10.732891 9.484181 8.412790 29 C 10.820412 11.833987 11.694212 10.505052 9.356364 30 C 10.279662 11.387096 11.407668 10.316476 9.085643 31 C 8.923680 10.050505 10.126498 9.084948 7.825968 32 H 8.965371 9.528977 9.243180 8.345079 7.704329 33 H 8.978423 10.028719 10.214767 9.380291 8.252546 34 H 5.149274 6.027650 5.844150 4.703361 3.517848 35 H 6.802500 8.064228 8.377848 7.511481 6.139648 36 H 2.909825 4.235140 5.267335 5.289080 4.294337 37 H 1.080593 2.125978 3.378660 3.863253 3.393440 38 H 2.140076 1.080150 2.152060 3.399743 3.862678 39 H 3.863055 3.400054 2.151036 1.080278 2.141440 40 H 3.386423 3.862162 3.383962 2.136461 1.079649 41 H 8.286405 9.087067 8.705322 7.418541 6.423687 42 H 11.894969 12.899881 12.734339 11.525771 10.396800 43 H 10.990547 12.148195 12.253531 11.212297 9.951627 44 H 6.708154 7.877887 8.206789 7.445604 6.197760 45 H 5.310507 6.356047 6.568169 5.796678 4.630867 46 H 6.362559 7.338279 7.212450 6.061564 4.841870 47 H 6.749254 7.894699 8.044767 7.085172 5.784610 48 H 7.780627 8.868227 8.852615 7.736578 6.467058 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398441 1.382430 0.000000 29 C 2.817439 2.425227 1.382133 0.000000 30 C 2.437822 2.783554 2.376687 1.387993 0.000000 31 C 1.390007 2.373281 2.711007 2.385961 1.380408 32 H 5.138968 5.138016 5.713442 6.260329 6.255861 33 H 3.393534 4.306964 4.736557 4.448021 3.557678 34 H 3.181728 3.591526 4.973176 5.854959 5.614893 35 H 2.709701 3.938232 4.876685 4.949839 4.038931 36 H 7.234937 8.256549 9.528813 9.938478 9.113483 37 H 8.326301 9.154275 10.513631 11.135809 10.472861 38 H 10.034524 10.646434 12.028824 12.830307 12.335280 39 H 8.100975 8.172689 9.469568 10.584574 10.536044 40 H 5.845554 6.097569 7.445770 8.444621 8.270106 41 H 2.141708 1.078126 2.141730 3.396443 3.861584 42 H 3.896827 3.396532 2.140655 1.079624 2.158276 43 H 3.400986 3.862816 3.370982 2.159108 1.079828 44 H 2.898849 4.197613 5.176159 5.236941 4.263377 45 H 3.443753 4.433353 5.668870 6.124778 5.451770 46 H 3.360169 3.611872 4.716762 5.485396 5.324479 47 H 3.995940 4.611050 5.522571 5.912941 5.448092 48 H 2.664124 3.038803 3.795226 4.214902 3.949923 31 32 33 34 35 31 C 0.000000 32 H 5.718095 0.000000 33 H 2.931791 4.152755 0.000000 34 H 4.416196 5.388060 5.246089 0.000000 35 H 2.804292 7.004750 4.399437 3.488744 0.000000 36 H 7.763614 9.348172 8.016850 5.250503 5.199765 37 H 9.098790 9.414294 9.051132 5.696854 6.828886 38 H 10.984140 10.350328 10.833176 7.057672 8.936661 39 H 9.377277 8.349272 9.752655 4.963871 8.038031 40 H 7.067188 7.169044 7.724477 2.690927 5.584975 41 H 3.358328 5.064844 5.006237 3.154309 4.414039 42 H 3.376737 6.943994 5.221793 6.904298 5.947171 43 H 2.129378 6.934642 3.784899 6.532430 4.530487 44 H 2.971900 5.153389 2.541441 3.533813 2.451301 45 H 4.130986 4.682178 3.705307 2.395504 3.255486 46 H 4.353403 7.438510 6.391879 2.552821 3.054038 47 H 4.500924 8.579721 6.691624 3.837263 2.508522 48 H 3.199621 7.595379 5.774793 3.652434 2.478248 36 37 38 39 40 36 H 0.000000 37 H 2.263571 0.000000 38 H 4.686184 2.449331 0.000000 39 H 6.304062 4.943498 4.291486 0.000000 40 H 4.768790 4.285795 4.942304 2.466006 0.000000 41 H 8.175858 8.844809 10.138231 7.348274 5.422558 42 H 10.993684 12.213810 13.900976 11.566579 9.466135 43 H 9.610288 11.099185 13.062703 11.485618 9.182334 44 H 5.522539 6.719697 8.685348 7.983161 5.777196 45 H 4.826170 5.503169 7.206655 6.318463 4.272141 46 H 5.799973 6.801995 8.358330 6.287167 3.970711 47 H 5.429863 6.936671 8.818355 7.499792 5.133164 48 H 6.718287 8.072379 9.856924 7.990332 5.624976 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940927 2.517409 0.000000 44 H 4.657606 6.246403 4.715493 0.000000 45 H 4.478352 7.181667 6.118503 1.767096 0.000000 46 H 3.371639 6.437057 6.188048 4.651733 4.331849 47 H 4.720210 6.816370 6.074681 4.766796 4.906325 48 H 3.315684 5.103993 4.705354 4.427720 4.776875 46 47 48 46 H 0.000000 47 H 1.769677 0.000000 48 H 1.768911 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389067 0.0704153 0.0657446 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6532466199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6133945069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000381 -0.000139 0.000098 Rot= 1.000000 0.000003 0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2017 94. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3007 1519. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 A.U. after 6 cycles NFock= 6 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 0.000000415 0.000003319 0.000001181 2 9 0.000003394 0.000005211 0.000001752 3 9 -0.000006235 -0.000000841 0.000001471 4 8 -0.000006855 -0.000000861 -0.000001458 5 7 0.000009922 -0.000009231 -0.000002255 6 7 0.000002223 -0.000002107 0.000000900 7 7 0.000003999 -0.000003877 -0.000002932 8 7 0.000003714 0.000000515 0.000002843 9 7 -0.000001838 -0.000008337 -0.000002424 10 6 0.000004808 -0.000004818 -0.000000936 11 6 0.000007722 0.000006070 0.000004497 12 6 0.000005405 0.000005301 0.000003179 13 6 0.000006043 -0.000008171 0.000003643 14 6 -0.000000455 0.000003978 0.000002909 15 6 -0.000004446 0.000001369 -0.000002295 16 6 -0.000004853 0.000007893 0.000001267 17 6 0.000001502 0.000005165 0.000003367 18 6 -0.000003603 0.000000743 -0.000002131 19 6 -0.000006731 -0.000004225 -0.000003856 20 6 -0.000001639 -0.000000572 -0.000000240 21 6 -0.000000881 0.000000452 0.000000968 22 6 -0.000002694 -0.000001535 0.000000443 23 6 -0.000000478 -0.000004750 -0.000002778 24 6 -0.000002822 -0.000004135 -0.000002458 25 6 -0.000002523 -0.000003069 -0.000001647 26 6 -0.000001684 0.000003234 -0.000001594 27 6 -0.000002634 0.000000298 -0.000001055 28 6 0.000004592 -0.000003277 -0.000006134 29 6 -0.000001761 0.000001998 0.000003146 30 6 0.000000874 0.000003283 0.000000908 31 6 0.000001910 0.000000162 -0.000000485 32 1 0.000006377 -0.000007769 -0.000001948 33 1 0.000005856 0.000000207 0.000000116 34 1 -0.000001654 -0.000000185 0.000000334 35 1 0.000001311 0.000005103 0.000001151 36 1 -0.000000455 0.000005117 0.000001748 37 1 0.000000038 0.000001440 0.000000162 38 1 -0.000000876 -0.000001706 -0.000001009 39 1 -0.000004546 -0.000005927 -0.000002842 40 1 -0.000003619 -0.000002795 -0.000001428 41 1 -0.000002645 -0.000002368 -0.000000848 42 1 0.000000065 0.000001144 -0.000000140 43 1 0.000002886 0.000004065 0.000001544 44 1 0.000005036 0.000001296 0.000001215 45 1 0.000001461 0.000001467 0.000001269 46 1 -0.000004474 0.000002187 0.000000259 47 1 -0.000004429 0.000005489 0.000001709 48 1 -0.000004726 0.000004050 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009922 RMS 0.000003553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005849 RMS 0.000001210 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= -7.52D-09 DEPred=-6.28D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.43D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00262 0.00355 0.00545 0.00790 Eigenvalues --- 0.01041 0.01197 0.01359 0.01677 0.01748 Eigenvalues --- 0.01846 0.01897 0.01934 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02359 Eigenvalues --- 0.02447 0.02511 0.02620 0.02817 0.03784 Eigenvalues --- 0.04325 0.04651 0.04994 0.05365 0.05484 Eigenvalues --- 0.05625 0.05699 0.05937 0.06401 0.07171 Eigenvalues --- 0.07587 0.08137 0.08321 0.09624 0.12738 Eigenvalues --- 0.15420 0.15671 0.15862 0.15975 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16123 0.16161 0.16250 0.16926 Eigenvalues --- 0.19119 0.19446 0.20841 0.22018 0.22306 Eigenvalues --- 0.22539 0.22949 0.23170 0.23564 0.23844 Eigenvalues --- 0.23951 0.24545 0.24744 0.24989 0.25018 Eigenvalues --- 0.25042 0.25338 0.25751 0.25851 0.26997 Eigenvalues --- 0.29426 0.29835 0.30466 0.30964 0.31321 Eigenvalues --- 0.33489 0.34215 0.34655 0.34943 0.35007 Eigenvalues --- 0.35051 0.35123 0.35332 0.35832 0.35948 Eigenvalues --- 0.35964 0.35995 0.36029 0.36030 0.36176 Eigenvalues --- 0.36342 0.36455 0.36502 0.36757 0.38292 Eigenvalues --- 0.39193 0.40387 0.41284 0.42176 0.42925 Eigenvalues --- 0.43488 0.44125 0.46097 0.46157 0.46838 Eigenvalues --- 0.47246 0.47476 0.47674 0.47862 0.48298 Eigenvalues --- 0.48855 0.49428 0.50069 0.52288 0.52963 Eigenvalues --- 0.53504 0.53851 0.54574 0.56436 0.60214 Eigenvalues --- 0.64426 0.67606 1.28716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.55424048D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18293 -0.10020 -0.08274 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011559 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 3.27142 -0.00000 0.00000 -0.00001 -0.00001 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53995 -0.00000 -0.00000 -0.00001 -0.00001 2.53994 R5 2.65519 -0.00001 0.00000 -0.00001 -0.00001 2.65518 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54865 -0.00000 0.00000 -0.00001 -0.00001 2.54864 R8 2.53708 0.00000 0.00000 0.00001 0.00001 2.53709 R9 2.72584 -0.00000 -0.00001 -0.00001 -0.00001 2.72583 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56233 0.00000 -0.00000 0.00000 -0.00000 2.56233 R12 2.49192 -0.00000 -0.00000 -0.00001 -0.00001 2.49191 R13 2.45954 0.00000 -0.00000 0.00001 0.00001 2.45954 R14 2.60093 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92499 0.00000 -0.00000 0.00001 0.00001 2.92500 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94839 -0.00000 -0.00001 -0.00001 -0.00002 2.94837 R22 2.86642 0.00001 0.00000 0.00002 0.00002 2.86644 R23 2.88949 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83393 -0.00000 0.00001 -0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64089 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61241 0.00000 0.00000 0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61185 0.00000 -0.00000 0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 -0.00001 -0.00000 -0.00001 1.85426 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12738 0.00000 0.00000 0.00001 0.00002 2.12740 A5 2.23742 -0.00001 -0.00000 -0.00001 -0.00001 2.23740 A6 1.78480 -0.00000 0.00000 -0.00001 -0.00000 1.78480 A7 1.78532 -0.00000 0.00001 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00001 -0.00000 1.95805 A9 2.01151 0.00000 -0.00000 0.00001 0.00000 2.01152 A10 2.12124 -0.00000 -0.00000 -0.00001 -0.00001 2.12123 A11 2.15040 0.00000 0.00001 0.00000 0.00001 2.15041 A12 1.92736 0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00001 -0.00000 0.00001 2.13896 A14 2.21679 0.00000 -0.00001 0.00000 -0.00001 2.21679 A15 1.97135 0.00000 -0.00000 0.00001 0.00001 1.97136 A16 1.87804 -0.00000 0.00000 -0.00001 -0.00001 1.87803 A17 1.88556 0.00000 0.00000 0.00001 0.00002 1.88558 A18 1.93277 -0.00000 -0.00000 -0.00001 -0.00001 1.93276 A19 1.89598 0.00000 -0.00000 0.00001 0.00000 1.89599 A20 1.89846 -0.00000 0.00000 -0.00001 -0.00001 1.89845 A21 1.91357 0.00000 -0.00000 0.00001 0.00000 1.91358 A22 1.92782 -0.00000 0.00001 -0.00001 0.00000 1.92782 A23 1.86738 0.00000 -0.00001 0.00002 0.00001 1.86739 A24 1.90082 0.00000 0.00000 -0.00001 -0.00001 1.90082 A25 1.93955 -0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91476 -0.00000 0.00000 -0.00001 -0.00001 1.91475 A27 1.94187 -0.00000 0.00000 -0.00001 -0.00001 1.94186 A28 1.91652 0.00000 0.00002 -0.00000 0.00002 1.91654 A29 1.87956 -0.00000 0.00000 -0.00001 -0.00001 1.87956 A30 1.91610 0.00000 -0.00002 0.00001 -0.00000 1.91609 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00001 1.91164 A32 1.89730 -0.00000 -0.00000 0.00001 0.00001 1.89731 A33 1.91843 -0.00000 -0.00001 -0.00000 -0.00001 1.91841 A34 1.92616 -0.00000 0.00000 -0.00000 0.00000 1.92616 A35 1.92877 -0.00000 0.00001 -0.00000 0.00000 1.92877 A36 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000682 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-1.896427D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103318 6.707050 2 9 0 -1.697952 11.030900 3.033232 3 9 0 2.321163 9.169497 -0.074185 4 8 0 1.177289 8.315414 4.492461 5 7 0 1.079599 11.286727 4.980795 6 7 0 2.365362 11.070412 5.325715 7 7 0 2.158649 13.025006 4.211817 8 7 0 -0.480542 7.326312 6.511774 9 7 0 3.577120 4.014936 12.028442 10 6 0 2.968294 12.140108 4.844250 11 6 0 0.977298 12.448346 4.315465 12 6 0 0.046825 10.313893 5.240851 13 6 0 0.063436 9.133677 4.239535 14 6 0 -1.258156 8.319307 4.395910 15 6 0 -1.262498 7.089609 3.487153 16 6 0 -1.427934 7.895437 5.824359 17 6 0 -2.170501 7.374966 8.072356 18 6 0 -0.877206 7.027876 7.795492 19 6 0 2.820779 4.525103 11.312958 20 6 0 0.069102 6.385308 8.712469 21 6 0 -0.209382 6.270621 10.078563 22 6 0 0.686366 5.659698 10.934013 23 6 0 1.889837 5.153163 10.432479 24 6 0 2.181410 5.264904 9.070314 25 6 0 1.275734 5.875568 8.223177 26 6 0 0.192748 9.629659 2.811906 27 6 0 1.221326 9.171548 1.995054 28 6 0 1.317714 9.627820 0.693652 29 6 0 0.424105 10.533261 0.153346 30 6 0 -0.604262 11.000287 0.960113 31 6 0 -0.697930 10.542403 2.258993 32 1 0 4.028978 12.289460 4.960524 33 1 0 0.037577 12.824249 3.946584 34 1 0 0.991714 7.854075 5.328333 35 1 0 -2.085170 8.975105 4.125315 36 1 0 -2.727304 7.232387 8.982109 37 1 0 -1.127613 6.672324 10.482503 38 1 0 0.464473 5.577717 11.987942 39 1 0 3.110737 4.872438 8.683892 40 1 0 1.494945 5.956848 7.169145 41 1 0 1.937642 8.464661 2.381781 42 1 0 0.534608 10.864650 -0.868203 43 1 0 -1.328791 11.713497 0.596222 44 1 0 -0.907629 10.831635 5.209393 45 1 0 0.199005 9.921141 6.243305 46 1 0 -0.412074 6.452211 3.721759 47 1 0 -2.178021 6.518138 3.627677 48 1 0 -1.197654 7.387395 2.442169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849617 0.000000 3 F 8.626082 5.410559 0.000000 4 O 4.647005 4.215475 4.784575 0.000000 5 N 5.382540 3.401946 5.619339 3.012758 0.000000 6 N 6.201844 4.665572 5.724889 3.113815 1.348684 7 N 7.487667 4.498766 5.767250 4.818930 2.185702 8 N 2.551097 5.225545 7.390653 2.793628 4.523585 9 N 9.328370 12.568371 13.214405 9.002461 10.430047 10 C 7.364290 5.126790 5.782241 4.237893 2.077034 11 C 6.297010 3.287892 5.641441 4.141552 1.342568 12 C 3.966777 2.903778 5.893374 2.414944 1.442448 13 C 3.993429 2.856066 4.868963 1.405060 2.493527 14 C 2.844665 3.066440 5.789310 2.437362 3.822665 15 C 3.753023 3.991171 5.463671 2.909606 5.033109 16 C 1.731160 4.206475 7.104349 2.955930 4.301182 17 C 1.711867 6.243552 9.474256 4.990771 5.951704 18 C 2.538383 6.275106 8.760589 4.097404 5.467121 19 C 8.171582 11.458543 12.308007 7.974127 9.425898 20 C 3.975438 7.547035 9.488350 4.770939 6.242628 21 C 4.688193 8.632080 10.857507 6.108075 7.267051 22 C 6.059619 9.846681 11.669262 6.984800 8.201152 23 C 6.749032 10.107863 11.256420 6.766933 8.246087 24 C 6.283986 9.205570 9.944206 5.592013 7.362099 25 C 4.971896 7.896569 8.988277 4.458787 6.311272 26 C 5.204120 2.363728 3.615442 2.349644 2.869923 27 C 6.352209 3.613473 2.343373 2.640444 3.661791 28 C 7.503058 4.066511 1.344077 4.021577 4.603072 29 C 7.740959 3.611719 2.347435 4.930928 4.929670 30 C 6.833882 2.344124 3.602731 4.781208 4.368446 31 C 5.531256 1.355773 4.055060 3.669374 3.334941 32 H 8.283751 6.172208 6.164341 4.913680 3.115240 33 H 6.209013 2.657513 5.893942 4.682576 2.125882 34 H 4.138653 4.753317 5.717078 0.972602 3.451320 35 H 2.844910 2.359847 6.090103 3.348676 4.011384 36 H 2.442363 7.132841 10.547791 6.047788 6.851328 37 H 4.410473 8.649516 11.383040 6.625174 7.512210 38 H 6.753034 10.705145 12.721757 8.011575 9.059320 39 H 7.106784 9.642620 9.787342 5.758507 7.679945 40 H 4.915182 7.283294 7.966780 3.581672 5.776590 41 H 6.501245 4.497501 2.583728 2.248417 3.931306 42 H 8.764908 4.498128 2.587621 5.970624 5.889477 43 H 7.269966 2.557584 4.499282 5.745266 5.020652 44 H 3.696822 2.323789 6.411239 3.345481 2.051448 45 H 3.624820 3.890319 6.706654 2.569213 2.057717 46 H 4.223824 4.805408 5.409568 2.567408 5.213713 47 H 3.538404 4.576992 6.401262 3.903353 5.931480 48 H 4.648494 3.724887 4.678675 3.271891 5.180278 6 7 8 9 10 6 N 0.000000 7 N 2.259189 0.000000 8 N 4.850175 6.688068 0.000000 9 N 9.806868 12.012204 7.606803 0.000000 10 C 1.318933 1.355928 6.152051 10.862859 0.000000 11 C 2.201370 1.318663 5.760582 11.720558 2.082952 12 C 2.440315 3.587318 3.289225 9.910158 3.468045 13 C 3.198373 4.419630 2.953904 9.960650 4.224038 14 C 4.643598 5.818252 2.463250 10.008149 5.715103 15 C 5.691087 6.889001 3.133020 10.287329 6.726727 16 C 4.971741 6.463463 1.301535 8.865636 6.189076 17 C 6.463313 8.097423 2.300814 7.744389 7.715858 18 C 5.740745 7.617396 1.376349 6.843734 7.045042 19 C 8.882317 11.095629 6.465049 1.159413 9.992710 20 C 6.220379 8.289009 2.455739 5.377781 7.515727 21 C 7.228892 9.254621 3.729611 4.819517 8.482131 22 C 7.971691 10.079846 4.867800 3.501353 9.180856 23 C 7.830645 10.036674 5.070819 2.586422 9.011591 24 C 6.910846 9.155583 4.228654 3.501564 8.108467 25 C 6.047230 8.245303 2.849222 4.820619 7.316172 26 C 3.621499 4.165682 4.409960 11.310332 4.258689 27 C 4.000975 4.543320 5.167399 11.524291 4.470141 28 C 4.963330 4.962412 6.510086 12.848613 5.124789 29 C 5.550713 5.068395 7.178616 13.908558 5.573099 30 C 5.280347 4.723002 6.658404 13.739978 5.398969 31 C 4.366616 4.258742 5.336351 12.503040 4.762081 32 H 2.094531 2.144696 6.882949 10.891620 1.077440 33 H 3.224365 2.146997 6.089003 12.467910 3.140534 34 H 3.497391 5.417276 1.961276 8.143388 4.744606 35 H 5.063448 5.866787 3.314896 10.914404 6.005964 36 H 7.350844 8.954477 3.340556 7.705705 8.581809 37 H 7.624731 9.511971 4.075916 5.620156 8.857935 38 H 8.841287 10.899563 5.825723 3.483174 10.018305 39 H 7.088570 9.347208 4.861778 3.484083 8.220837 40 H 5.504943 7.690588 2.492011 5.631984 6.768204 41 H 3.954698 4.918804 4.919380 10.749233 4.542566 42 H 6.462090 5.754237 8.247086 14.916397 6.338906 43 H 6.035596 5.191803 7.413547 14.629814 6.057447 44 H 3.283750 3.899756 3.763760 10.633898 4.107092 45 H 2.618377 4.195370 2.695737 8.930998 3.814463 46 H 5.622687 7.074631 2.924538 9.531787 6.711113 47 H 6.651982 7.841382 3.442760 10.486206 7.718235 48 H 5.880011 6.795519 4.132755 11.228026 6.761167 11 12 13 14 15 11 C 0.000000 12 C 2.505596 0.000000 13 C 3.439177 1.547843 0.000000 14 C 4.696029 2.528887 1.560211 0.000000 15 C 5.866758 3.896895 2.549980 1.529058 0.000000 16 C 5.365714 2.892114 2.503815 1.499652 2.477753 17 C 7.054222 4.644486 4.772217 3.903897 4.682946 18 C 6.703079 4.263558 4.238400 3.656511 4.325973 19 C 10.730383 8.836028 8.881171 8.881399 9.192011 20 C 7.544461 5.242748 5.249828 4.912702 5.438118 21 C 8.531459 6.310084 6.508899 6.131035 6.725064 22 C 9.485544 7.381236 7.567867 7.321303 7.829332 23 C 9.564010 7.548698 7.585037 7.508295 7.869219 24 C 8.698293 6.686817 6.541379 6.558204 6.808945 25 C 7.652496 5.486640 5.287187 5.200041 5.508760 26 C 3.289560 2.527695 1.516854 2.516190 3.004256 27 C 4.022594 3.635877 2.525834 3.555033 3.567943 28 C 4.603128 4.771045 3.793505 4.696173 4.572053 29 C 4.614847 5.106189 4.334266 5.072569 5.081107 30 C 3.982034 4.384035 3.832057 4.406805 4.702405 31 C 3.266204 3.081940 2.546907 3.134075 3.707951 32 H 3.123155 4.454098 5.119015 6.635864 7.563663 33 H 1.077242 2.824377 3.702271 4.709068 5.898082 34 H 4.704619 2.636508 1.919522 2.479470 3.009290 35 H 4.634466 2.753575 2.157476 1.089608 2.153865 36 H 7.918830 5.584665 5.821954 4.936903 5.688636 37 H 8.707780 6.489626 6.815534 6.306838 7.009083 38 H 10.311907 8.254031 8.534840 8.253648 8.805206 39 H 9.001616 7.131025 6.869971 7.025306 7.144727 40 H 7.109922 4.979880 4.552370 4.566356 4.737479 41 H 4.531131 3.894757 2.722403 3.780340 3.654246 42 H 5.438242 6.153194 5.413618 6.115853 6.037355 43 H 4.437434 5.042200 4.676270 5.095404 5.453643 44 H 2.639282 1.086291 2.183266 2.663909 4.134586 45 H 3.272471 1.087349 2.157214 2.846412 4.213068 46 H 6.183565 4.175022 2.772086 2.157865 1.088364 47 H 6.752515 4.686153 3.498507 2.163457 1.088351 48 H 5.818322 4.236240 2.805418 2.165462 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.424003 0.000000 18 C 2.222910 1.367383 0.000000 19 C 7.715921 6.598188 5.684324 0.000000 20 C 3.586472 2.530807 1.466028 4.218369 0.000000 21 C 4.714144 3.015034 2.496365 3.708428 1.398900 22 C 5.964676 4.392370 3.763906 2.446758 2.417185 23 C 6.305747 5.195472 4.257321 1.427009 2.791361 24 C 5.521167 4.938361 3.753448 2.446539 2.417686 25 C 4.140534 3.761313 2.479088 3.709133 1.398286 26 C 3.835232 6.192005 5.722779 10.258212 6.734816 27 C 4.828107 7.187893 6.530256 10.534279 7.363044 28 C 6.071564 8.466893 7.874866 11.877146 8.739242 29 C 6.522926 8.911652 8.507852 12.898797 9.517885 30 C 5.829187 8.135113 7.910560 12.682283 9.047125 31 C 4.500130 6.782059 6.560249 11.426439 7.714735 32 H 7.059146 8.501135 7.732526 10.104376 8.038452 33 H 5.474208 7.182778 7.017754 11.440521 8.010906 34 H 2.470313 4.214120 3.203489 7.088248 3.802744 35 H 2.117639 4.259914 4.326786 9.774102 5.691214 36 H 3.478417 1.076108 2.207430 6.598747 2.934303 37 H 4.825402 2.718479 2.721975 4.570559 2.155812 38 H 6.851481 5.050247 4.634620 2.667542 3.396652 39 H 6.157515 5.876061 4.619400 2.667716 3.397225 40 H 3.756301 4.032659 2.677034 4.580275 2.144401 41 H 4.847934 7.102600 6.268651 9.801325 6.920460 42 H 7.580117 9.971414 9.579857 13.921103 10.586334 43 H 6.474630 8.684694 8.601655 13.555087 9.809035 44 H 3.044694 4.662614 4.599719 9.535559 5.744159 45 H 2.631716 3.929758 3.455213 7.854445 4.314599 46 H 2.745140 4.782388 4.140415 8.472980 5.014299 47 H 2.699073 4.526520 4.395752 9.382097 5.560784 48 H 3.427877 5.713632 5.374942 10.150439 6.474991 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782790 2.421651 1.397496 0.000000 25 C 2.409169 2.782550 2.404165 1.382317 0.000000 26 C 8.015557 9.053887 8.999570 7.885019 6.674422 27 C 8.706631 9.618953 9.369337 8.138976 7.046699 28 C 10.083619 11.000436 10.732877 9.484170 8.412783 29 C 10.820414 11.833985 11.694204 10.505048 9.356365 30 C 10.279679 11.387111 11.407678 10.316489 9.085661 31 C 8.923704 10.050525 10.126516 9.084970 7.825995 32 H 8.965738 9.529395 9.243644 8.345554 7.704757 33 H 8.978430 10.028753 10.214856 9.380423 8.252664 34 H 5.149237 6.027617 5.844130 4.703360 3.517851 35 H 6.802498 8.064224 8.377843 7.511479 6.139648 36 H 2.909834 4.235141 5.267327 5.289068 4.294327 37 H 1.080592 2.125980 3.378662 3.863255 3.393442 38 H 2.140076 1.080150 2.152063 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080278 2.141440 40 H 3.386429 3.862167 3.383962 2.136461 1.079650 41 H 8.286374 9.087034 8.705289 7.418513 6.423662 42 H 11.894970 12.899878 12.734329 11.525763 10.396797 43 H 10.990577 12.148221 12.253551 11.212319 9.951654 44 H 6.708146 7.877882 8.206795 7.445627 6.197787 45 H 5.310583 6.356112 6.568235 5.796762 4.630972 46 H 6.362627 7.338342 7.212496 6.061592 4.841898 47 H 6.749129 7.894567 8.044624 7.085022 5.784457 48 H 7.780641 8.868252 8.852652 7.736623 6.467095 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398448 1.382434 0.000000 29 C 2.817440 2.425224 1.382133 0.000000 30 C 2.437824 2.783552 2.376691 1.387993 0.000000 31 C 1.390008 2.373279 2.711011 2.385958 1.380406 32 H 5.138849 5.137928 5.713272 6.260057 6.255571 33 H 3.393668 4.307198 4.736821 4.448223 3.557781 34 H 3.181737 3.591547 4.973201 5.854974 5.614903 35 H 2.709685 3.938212 4.876676 4.949834 4.038930 36 H 7.234986 8.256571 9.528841 9.938522 9.113551 37 H 8.326298 9.154257 10.513620 11.135805 10.472873 38 H 10.034526 10.646420 12.028814 12.830305 12.335294 39 H 8.100989 8.172685 9.469558 10.584570 10.536058 40 H 5.845578 6.097571 7.445768 8.444625 8.270128 41 H 2.141701 1.078126 2.141735 3.396443 3.861581 42 H 3.896828 3.396530 2.140652 1.079625 2.158277 43 H 3.400988 3.862814 3.370984 2.159106 1.079828 44 H 2.898882 4.197655 5.176218 5.236998 4.263432 45 H 3.443763 4.433359 5.668880 6.124783 5.451781 46 H 3.360032 3.611689 4.716577 5.485229 5.324342 47 H 3.995947 4.611031 5.522572 5.912974 5.448144 48 H 2.664145 3.038844 3.795246 4.214889 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717879 0.000000 33 H 2.931852 4.152752 0.000000 34 H 4.416204 5.388219 5.246165 0.000000 35 H 2.804285 7.004665 4.399308 3.488722 0.000000 36 H 7.763689 9.348502 8.016858 5.250492 5.199794 37 H 9.098806 9.414611 9.051083 5.696802 6.828877 38 H 10.984159 10.350739 10.833186 7.057632 8.936657 39 H 9.377301 8.349782 9.752831 4.963888 8.038032 40 H 7.067220 7.169470 7.724637 2.690966 5.584980 41 H 3.358322 5.064849 5.006482 3.154325 4.414009 42 H 3.376736 6.943685 5.221995 6.904315 5.947170 43 H 2.129379 6.934302 3.784925 6.532439 4.530496 44 H 2.971950 5.153375 2.541380 3.533768 2.451231 45 H 4.131005 4.682217 3.705270 2.395480 3.255507 46 H 4.353282 7.438478 6.391839 2.552827 3.054030 47 H 4.500964 8.579714 6.691608 3.837210 2.508576 48 H 3.199586 7.595395 5.774811 3.652542 2.478202 36 37 38 39 40 36 H 0.000000 37 H 2.263595 0.000000 38 H 4.686192 2.449336 0.000000 39 H 6.304047 4.943501 4.291490 0.000000 40 H 4.768776 4.285797 4.942309 2.466007 0.000000 41 H 8.175852 8.844770 10.138196 7.348253 5.422542 42 H 10.993728 12.213808 13.900973 11.566570 9.466135 43 H 9.610374 11.099210 13.062729 11.485639 9.182364 44 H 5.522608 6.719669 8.685335 7.983197 5.777242 45 H 4.826358 5.503229 7.206710 6.318548 4.272266 46 H 5.800021 6.802066 8.358400 6.287181 3.970715 47 H 5.429715 6.936554 8.818231 7.499640 5.133003 48 H 6.718234 8.072373 9.856946 7.990391 5.625020 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940925 2.517407 0.000000 44 H 4.657630 6.246463 4.715549 0.000000 45 H 4.478344 7.181670 6.118517 1.767091 0.000000 46 H 3.371448 6.436891 6.187930 4.651664 4.331869 47 H 4.720158 6.816411 6.074757 4.766758 4.906343 48 H 3.315754 5.103978 4.705303 4.427688 4.776940 46 47 48 46 H 0.000000 47 H 1.769680 0.000000 48 H 1.768913 1.766963 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389060 0.0704141 0.0657442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6479154297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6080633873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000037 -0.000015 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 A.U. after 5 cycles NFock= 5 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 -0.000000128 0.000006129 0.000001606 2 9 0.000003000 0.000003380 0.000001719 3 9 -0.000003243 -0.000002208 -0.000000628 4 8 -0.000004150 -0.000001024 -0.000001758 5 7 0.000006868 0.000001274 0.000003363 6 7 0.000003686 -0.000005520 -0.000005902 7 7 0.000006800 -0.000000106 0.000001332 8 7 -0.000000181 0.000000257 0.000001284 9 7 -0.000002710 -0.000007453 -0.000002275 10 6 0.000006567 -0.000005929 0.000001139 11 6 0.000007108 -0.000001506 -0.000001936 12 6 0.000002773 0.000001824 0.000002327 13 6 0.000004518 -0.000001238 0.000001030 14 6 -0.000004130 0.000001185 0.000001066 15 6 -0.000002659 0.000002909 0.000000038 16 6 -0.000000735 0.000005581 0.000000131 17 6 0.000000253 0.000003665 0.000000864 18 6 -0.000000982 0.000002507 0.000000008 19 6 -0.000004425 -0.000006289 -0.000003926 20 6 -0.000001156 -0.000000258 0.000000130 21 6 -0.000001182 0.000000211 -0.000000631 22 6 -0.000000459 -0.000002288 0.000000048 23 6 -0.000002877 -0.000003470 -0.000002156 24 6 -0.000002250 -0.000004800 -0.000001390 25 6 -0.000003580 -0.000002107 -0.000001169 26 6 -0.000001288 0.000001796 0.000000579 27 6 -0.000002233 0.000000314 -0.000001379 28 6 0.000000898 -0.000002086 -0.000000203 29 6 -0.000001841 0.000001762 0.000001055 30 6 0.000001817 0.000002836 -0.000000121 31 6 0.000002308 0.000001949 0.000003215 32 1 0.000006546 -0.000006754 -0.000002007 33 1 0.000006188 -0.000000614 0.000000242 34 1 -0.000000425 -0.000001142 -0.000000026 35 1 -0.000000095 0.000005237 0.000001734 36 1 -0.000000135 0.000004691 0.000001424 37 1 0.000000062 0.000001643 0.000000438 38 1 -0.000000728 -0.000001735 -0.000001061 39 1 -0.000004784 -0.000005800 -0.000002632 40 1 -0.000003878 -0.000002522 -0.000001283 41 1 -0.000001929 -0.000002896 -0.000001331 42 1 -0.000000271 0.000001118 0.000000224 43 1 0.000002639 0.000004080 0.000001808 44 1 0.000004085 0.000001961 0.000001332 45 1 0.000001962 0.000000732 0.000001028 46 1 -0.000005581 0.000001697 -0.000000072 47 1 -0.000005373 0.000004912 0.000001261 48 1 -0.000004670 0.000004095 0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000003021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002423 RMS 0.000000635 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.62D-09 DEPred=-1.90D-09 R= 8.55D-01 Trust test= 8.55D-01 RLast= 6.20D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00267 0.00351 0.00516 0.00787 Eigenvalues --- 0.00999 0.01170 0.01344 0.01681 0.01764 Eigenvalues --- 0.01846 0.01896 0.01930 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02253 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02304 0.02313 0.02318 0.02394 Eigenvalues --- 0.02495 0.02539 0.02736 0.03337 0.03921 Eigenvalues --- 0.04498 0.04757 0.04971 0.05400 0.05486 Eigenvalues --- 0.05647 0.05697 0.06015 0.06447 0.06900 Eigenvalues --- 0.07492 0.08281 0.08481 0.09654 0.12730 Eigenvalues --- 0.15632 0.15750 0.15869 0.15967 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16036 0.16127 0.16242 0.16293 0.16945 Eigenvalues --- 0.19093 0.19660 0.21254 0.22039 0.22321 Eigenvalues --- 0.22521 0.22957 0.23163 0.23571 0.23910 Eigenvalues --- 0.24051 0.24636 0.24837 0.24989 0.25037 Eigenvalues --- 0.25068 0.25354 0.25792 0.25931 0.26552 Eigenvalues --- 0.29445 0.29941 0.30476 0.30981 0.31878 Eigenvalues --- 0.33553 0.34213 0.34649 0.34952 0.35020 Eigenvalues --- 0.35080 0.35121 0.35320 0.35833 0.35949 Eigenvalues --- 0.35973 0.35996 0.36029 0.36033 0.36198 Eigenvalues --- 0.36372 0.36442 0.36506 0.36828 0.38340 Eigenvalues --- 0.39056 0.40538 0.41233 0.42180 0.42925 Eigenvalues --- 0.43314 0.43945 0.46095 0.46143 0.46830 Eigenvalues --- 0.47267 0.47502 0.47788 0.47850 0.48401 Eigenvalues --- 0.48848 0.49750 0.50071 0.52314 0.53169 Eigenvalues --- 0.53506 0.53773 0.54533 0.56092 0.60194 Eigenvalues --- 0.64355 0.67090 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.29097560D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10349922D-03 Quartic linear search produced a step of -0.07263. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53994 -0.00000 0.00000 -0.00001 -0.00001 2.53993 R5 2.65518 -0.00000 0.00000 -0.00001 -0.00001 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00001 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72583 0.00000 0.00000 -0.00000 -0.00000 2.72583 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56233 0.00000 0.00000 0.00000 0.00000 2.56233 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45954 0.00000 -0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 0.00000 2.64323 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64089 -0.00000 -0.00000 0.00000 0.00000 2.64089 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61185 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62293 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 0.00001 0.00001 2.12740 A5 2.23740 -0.00000 0.00000 -0.00001 -0.00001 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88558 0.00000 -0.00000 0.00001 0.00001 1.88559 A18 1.93276 -0.00000 0.00000 -0.00001 -0.00001 1.93275 A19 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A20 1.89845 -0.00000 0.00000 -0.00001 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0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12266 D122 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.284255D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103283 6.707040 2 9 0 -1.697925 11.030901 3.033249 3 9 0 2.321170 9.169483 -0.074185 4 8 0 1.177299 8.315385 4.492459 5 7 0 1.079611 11.286737 4.980765 6 7 0 2.365403 11.070421 5.325569 7 7 0 2.158569 13.025090 4.211824 8 7 0 -0.480527 7.326324 6.511786 9 7 0 3.577097 4.014924 12.028467 10 6 0 2.968275 12.140172 4.844154 11 6 0 0.977245 12.448378 4.315481 12 6 0 0.046864 10.313886 5.240861 13 6 0 0.063460 9.133663 4.239545 14 6 0 -1.258145 8.319316 4.395921 15 6 0 -1.262514 7.089626 3.487148 16 6 0 -1.427923 7.895442 5.824367 17 6 0 -2.170507 7.374930 8.072347 18 6 0 -0.877203 7.027868 7.795495 19 6 0 2.820755 4.525086 11.312980 20 6 0 0.069101 6.385300 8.712477 21 6 0 -0.209384 6.270629 10.078572 22 6 0 0.686358 5.659704 10.934027 23 6 0 1.889822 5.153148 10.432495 24 6 0 2.181395 5.264870 9.070328 25 6 0 1.275725 5.875536 8.223187 26 6 0 0.192766 9.629649 2.811914 27 6 0 1.221337 9.171534 1.995056 28 6 0 1.317729 9.627810 0.693655 29 6 0 0.424123 10.533261 0.153358 30 6 0 -0.604239 11.000289 0.960128 31 6 0 -0.697908 10.542399 2.259006 32 1 0 4.028963 12.289540 4.960372 33 1 0 0.037494 12.824268 3.946664 34 1 0 0.991735 7.854065 5.328346 35 1 0 -2.085147 8.975131 4.125333 36 1 0 -2.727322 7.232327 8.982089 37 1 0 -1.127610 6.672348 10.482507 38 1 0 0.464465 5.577735 11.987957 39 1 0 3.110715 4.872384 8.683908 40 1 0 1.494932 5.956800 7.169153 41 1 0 1.937647 8.464639 2.381780 42 1 0 0.534626 10.864655 -0.868189 43 1 0 -1.328762 11.713507 0.596241 44 1 0 -0.907598 10.831611 5.209425 45 1 0 0.199069 9.921143 6.243315 46 1 0 -0.412074 6.452235 3.721710 47 1 0 -2.178027 6.518146 3.627702 48 1 0 -1.197718 7.387432 2.442166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849626 0.000000 3 F 8.626083 5.410559 0.000000 4 O 4.647014 4.215476 4.784576 0.000000 5 N 5.382585 3.401908 5.619319 3.012792 0.000000 6 N 6.201933 4.665504 5.724759 3.113822 1.348682 7 N 7.487688 4.498708 5.767323 4.819021 2.185702 8 N 2.551099 5.225530 7.390653 2.793620 4.523597 9 N 9.328367 12.568363 13.214425 9.002467 10.430091 10 C 7.364354 5.126722 5.782196 4.237957 2.077033 11 C 6.297017 3.287840 5.641494 4.141615 1.342569 12 C 3.966818 2.903782 5.893372 2.414952 1.442447 13 C 3.993443 2.856071 4.868963 1.405056 2.493530 14 C 2.844660 3.066427 5.789311 2.437360 3.822660 15 C 3.753000 3.991147 5.463670 2.909609 5.033108 16 C 1.731159 4.206464 7.104350 2.955928 4.301194 17 C 1.711867 6.243554 9.474258 4.990777 5.951754 18 C 2.538383 6.275097 8.760591 4.097404 5.467156 19 C 8.171579 11.458536 12.308027 7.974134 9.425946 20 C 3.975438 7.547027 9.488357 4.770941 6.242667 21 C 4.688191 8.632064 10.857511 6.108075 7.267082 22 C 6.059616 9.846667 11.669271 6.984802 8.201187 23 C 6.749029 10.107856 11.256435 6.766939 8.246133 24 C 6.283986 9.205572 9.944227 5.592024 7.362156 25 C 4.971896 7.896571 8.988293 4.458798 6.311327 26 C 5.204127 2.363728 3.615442 2.349644 2.869903 27 C 6.352213 3.613473 2.343372 2.640446 3.661779 28 C 7.503063 4.066514 1.344074 4.021579 4.603049 29 C 7.740961 3.611718 2.347435 4.930928 4.929630 30 C 6.833885 2.344124 3.602731 4.781208 4.368400 31 C 5.531261 1.355773 4.055060 3.669374 3.334903 32 H 8.283830 6.172133 6.164258 4.913740 3.115238 33 H 6.208976 2.657474 5.894053 4.682635 2.125882 34 H 4.138667 4.753318 5.717085 0.972603 3.451344 35 H 2.844911 2.359826 6.090103 3.348672 4.011356 36 H 2.442361 7.132848 10.547793 6.047798 6.851392 37 H 4.410468 8.649491 11.383036 6.625168 7.512228 38 H 6.753032 10.705127 12.721764 8.011576 9.059351 39 H 7.106784 9.642629 9.787371 5.758524 7.680011 40 H 4.915182 7.283306 7.966802 3.581690 5.776657 41 H 6.501247 4.497500 2.583729 2.248416 3.931309 42 H 8.764909 4.498127 2.587622 5.970625 5.889434 43 H 7.269970 2.557585 4.499281 5.745267 5.020602 44 H 3.696831 2.323806 6.411252 3.345479 2.051445 45 H 3.624895 3.890331 6.706647 2.569219 2.057725 46 H 4.223831 4.805369 5.409517 2.567389 5.213708 47 H 3.538354 4.576989 6.401275 3.903342 5.931478 48 H 4.648454 3.724843 4.678708 3.271927 5.180279 6 7 8 9 10 6 N 0.000000 7 N 2.259190 0.000000 8 N 4.850226 6.688093 0.000000 9 N 9.806992 12.012295 7.606804 0.000000 10 C 1.318933 1.355929 6.152103 10.862996 0.000000 11 C 2.201369 1.318661 5.760581 11.720603 2.082952 12 C 2.440316 3.587317 3.289213 9.910150 3.468046 13 C 3.198346 4.419666 2.953892 9.960644 4.224050 14 C 4.643590 5.818259 2.463251 10.008153 5.715110 15 C 5.691072 6.889027 3.133044 10.287360 6.726742 16 C 4.971781 6.463475 1.301537 8.865636 6.189112 17 C 6.463429 8.097459 2.300814 7.744384 7.715948 18 C 5.740842 7.617433 1.376349 6.843733 7.045124 19 C 8.882446 11.095719 6.465050 1.159414 9.992848 20 C 6.220491 8.289063 2.455740 5.377779 7.515829 21 C 7.229009 9.254657 3.729608 4.819516 8.482228 22 C 7.971816 10.079897 4.867799 3.501353 9.180968 23 C 7.830772 10.036755 5.070820 2.586422 9.011722 24 C 6.910970 9.155687 4.228660 3.501562 8.108608 25 C 6.047348 8.245396 2.849228 4.820618 7.316301 26 C 3.621413 4.165710 4.409953 11.310335 4.258658 27 C 4.000872 4.543385 5.167397 11.524304 4.470119 28 C 4.963203 4.962463 6.510086 12.848627 5.124735 29 C 5.550575 5.068398 7.178610 13.908565 5.573010 30 C 5.280224 4.722970 6.658395 13.739979 5.398875 31 C 4.366519 4.258721 5.336340 12.503038 4.762013 32 H 2.094530 2.144698 6.883016 10.891806 1.077440 33 H 3.224363 2.146998 6.088972 12.467914 3.140534 34 H 3.497416 5.417345 1.961275 8.143386 4.744668 35 H 5.063418 5.866752 3.314895 10.914403 6.005936 36 H 7.350983 8.954522 3.340557 7.705699 8.581916 37 H 7.624840 9.511980 4.075908 5.620157 8.858013 38 H 8.841412 10.899602 5.825721 3.483174 10.018412 39 H 7.088695 9.347338 4.861785 3.484082 8.220994 40 H 5.505056 7.690704 2.492021 5.631983 6.768342 41 H 3.954615 4.918901 4.919378 10.749248 4.542580 42 H 6.461945 5.754233 8.247082 14.916407 6.338806 43 H 6.035475 5.191741 7.413538 14.629813 6.057338 44 H 3.283756 3.899736 3.763718 10.633863 4.107086 45 H 2.618415 4.195364 2.695740 8.930984 3.814478 46 H 5.622667 7.074661 2.924592 9.531851 6.711130 47 H 6.651970 7.841401 3.442759 10.486201 7.718248 48 H 5.879988 6.795553 4.132783 11.228082 6.761182 11 12 13 14 15 11 C 0.000000 12 C 2.505592 0.000000 13 C 3.439201 1.547848 0.000000 14 C 4.696019 2.528889 1.560210 0.000000 15 C 5.866760 3.896900 2.549980 1.529060 0.000000 16 C 5.365705 2.892118 2.503812 1.499650 2.477760 17 C 7.054237 4.644515 4.772224 3.903893 4.682938 18 C 6.703089 4.263563 4.238396 3.656509 4.325983 19 C 10.730428 8.836023 8.881167 8.881403 9.192040 20 C 7.544482 5.242748 5.249824 4.912703 5.438137 21 C 8.531465 6.310075 6.508890 6.131031 6.725081 22 C 9.485561 7.381227 7.567858 7.321302 7.829355 23 C 9.564049 7.548694 7.585033 7.508298 7.869246 24 C 8.698353 6.686823 6.541381 6.558213 6.808976 25 C 7.652549 5.486649 5.287190 5.200050 5.508787 26 C 3.289582 2.527696 1.516856 2.516187 3.004247 27 C 4.022643 3.635877 2.525836 3.555033 3.567940 28 C 4.603169 4.771046 3.793509 4.696175 4.572049 29 C 4.614855 5.106186 4.334268 5.072566 5.081094 30 C 3.982015 4.384034 3.832061 4.406799 4.702386 31 C 3.266187 3.081941 2.546911 3.134066 3.707931 32 H 3.123155 4.454099 5.119020 6.635872 7.563678 33 H 1.077243 2.824367 3.702299 4.709045 5.898075 34 H 4.704659 2.636504 1.919519 2.479483 3.009322 35 H 4.634420 2.753569 2.157474 1.089607 2.153864 36 H 7.918853 5.584703 5.821964 4.936898 5.688621 37 H 8.707763 6.489611 6.815518 6.306827 7.009092 38 H 10.311914 8.254019 8.534829 8.253645 8.805227 39 H 9.001696 7.131038 6.869980 7.025319 7.144762 40 H 7.109995 4.979901 4.552381 4.566370 4.737506 41 H 4.531198 3.894755 2.722400 3.780340 3.654248 42 H 5.438247 6.153190 5.413620 6.115851 6.037343 43 H 4.437393 5.042200 4.676275 5.095398 5.453623 44 H 2.639263 1.086290 2.183265 2.663888 4.134568 45 H 3.272463 1.087349 2.157222 2.846434 4.213095 46 H 6.183567 4.175020 2.772065 2.157866 1.088364 47 H 6.752513 4.686156 3.498506 2.163459 1.088351 48 H 5.818329 4.236249 2.805435 2.165460 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715921 6.598182 5.684322 0.000000 20 C 3.586473 2.530806 1.466029 4.218366 0.000000 21 C 4.714140 3.015033 2.496365 3.708426 1.398900 22 C 5.964674 4.392367 3.763905 2.446756 2.417185 23 C 6.305748 5.195468 4.257320 1.427008 2.791359 24 C 5.521173 4.938357 3.753449 2.446538 2.417686 25 C 4.140540 3.761309 2.479090 3.709132 1.398286 26 C 3.835229 6.192009 5.722777 10.258217 6.734815 27 C 4.828107 7.187897 6.530258 10.534293 7.363049 28 C 6.071566 8.466898 7.874869 11.877161 8.739248 29 C 6.522922 8.911653 8.507849 12.898805 9.517885 30 C 5.829180 8.135114 7.910555 12.682286 9.047122 31 C 4.500122 6.782060 6.560243 11.426438 7.714730 32 H 7.059192 8.501248 7.732632 10.104561 8.038585 33 H 5.474170 7.182744 7.017722 11.440523 8.010885 34 H 2.470323 4.214130 3.203491 7.088248 3.802745 35 H 2.117637 4.259912 4.326783 9.774101 5.691212 36 H 3.478415 1.076108 2.207431 6.598740 2.934302 37 H 4.825393 2.718479 2.721972 4.570558 2.155811 38 H 6.851477 5.050246 4.634619 2.667540 3.396652 39 H 6.157523 5.876057 4.619402 2.667716 3.397226 40 H 3.756310 4.032654 2.677035 4.580275 2.144401 41 H 4.847933 7.102602 6.268652 9.801341 6.920465 42 H 7.580114 9.971415 9.579855 13.921113 10.586335 43 H 6.474624 8.684696 8.601649 13.555087 9.809031 44 H 3.044664 4.662607 4.599689 9.535526 5.744127 45 H 2.631746 3.929816 3.455238 7.854436 4.314608 46 H 2.745171 4.782415 4.140461 8.473043 5.014355 47 H 2.699062 4.526478 4.395731 9.382089 5.560770 48 H 3.427878 5.713616 5.374955 10.150492 6.475020 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404307 1.398735 0.000000 24 C 2.782792 2.421654 1.397496 0.000000 25 C 2.409171 2.782552 2.404164 1.382317 0.000000 26 C 8.015551 9.053884 8.999573 7.885029 6.674431 27 C 8.706632 9.618958 9.369348 8.138993 7.046713 28 C 10.083621 11.000442 10.732889 9.484188 8.412798 29 C 10.820409 11.833983 11.694210 10.505061 9.356376 30 C 10.279670 11.387104 11.407679 10.316498 9.085668 31 C 8.923692 10.050517 10.126514 9.084977 7.826000 32 H 8.965871 9.529548 9.243817 8.345732 7.704916 33 H 8.978386 10.028721 10.214852 9.380445 8.252680 34 H 5.149234 6.027615 5.844130 4.703366 3.517859 35 H 6.802490 8.064218 8.377842 7.511484 6.139654 36 H 2.909837 4.235141 5.267322 5.289062 4.294322 37 H 1.080592 2.125981 3.378663 3.863257 3.393443 38 H 2.140076 1.080150 2.152064 3.399749 3.862684 39 H 3.863060 3.400061 2.151038 1.080278 2.141440 40 H 3.386430 3.862168 3.383962 2.136461 1.079650 41 H 8.286377 9.087042 8.705302 7.418532 6.423677 42 H 11.894966 12.899878 12.734337 11.525778 10.396809 43 H 10.990566 12.148212 12.253550 11.212327 9.951661 44 H 6.708103 7.877842 8.206763 7.445607 6.197769 45 H 5.310582 6.356107 6.568230 5.796766 4.630984 46 H 6.362685 7.338404 7.212558 6.061652 4.841956 47 H 6.749114 7.894556 8.044614 7.085014 5.784446 48 H 7.780665 8.868286 8.852699 7.736679 6.467143 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817439 2.425222 1.382134 0.000000 30 C 2.437823 2.783550 2.376693 1.387993 0.000000 31 C 1.390007 2.373277 2.711013 2.385958 1.380406 32 H 5.138803 5.137881 5.713184 6.259934 6.255452 33 H 3.393723 4.307287 4.736921 4.448300 3.557825 34 H 3.181741 3.591554 4.973209 5.854979 5.614907 35 H 2.709678 3.938210 4.876677 4.949828 4.038920 36 H 7.234993 8.256577 9.528847 9.938524 9.113554 37 H 8.326285 9.154251 10.513614 11.135791 10.472855 38 H 10.034520 10.646423 12.028817 12.830300 12.335284 39 H 8.101007 8.172710 9.469584 10.584592 10.536075 40 H 5.845595 6.097594 7.445790 8.444644 8.270144 41 H 2.141699 1.078126 2.141736 3.396442 3.861580 42 H 3.896828 3.396528 2.140652 1.079625 2.158276 43 H 3.400988 3.862812 3.370985 2.159105 1.079827 44 H 2.898891 4.197665 5.176234 5.237014 4.263449 45 H 3.443765 4.433356 5.668878 6.124779 5.451781 46 H 3.359988 3.611642 4.716526 5.485174 5.324289 47 H 3.995951 4.611039 5.522586 5.912986 5.448152 48 H 2.664151 3.038875 3.795269 4.214885 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.717796 0.000000 33 H 2.931881 4.152754 0.000000 34 H 4.416207 5.388284 5.246193 0.000000 35 H 2.804272 7.004638 4.399248 3.488730 0.000000 36 H 7.763694 9.348637 8.016827 5.250503 5.199792 37 H 9.098786 9.414726 9.051012 5.696794 6.828861 38 H 10.984147 10.350890 10.833140 7.057628 8.936648 39 H 9.377315 8.349977 9.752878 4.963899 8.038042 40 H 7.067235 7.169633 7.724680 2.690984 5.584992 41 H 3.358320 5.064841 5.006577 3.154331 4.414007 42 H 3.376735 6.943545 5.222072 6.904321 5.947166 43 H 2.129380 6.934167 3.784942 6.532443 4.530487 44 H 2.971966 5.153370 2.541347 3.533750 2.451203 45 H 4.131010 4.682236 3.705245 2.395475 3.255523 46 H 4.353234 7.438496 6.391832 2.552858 3.054028 47 H 4.500966 8.579727 6.691594 3.837220 2.508592 48 H 3.199559 7.595408 5.774811 3.652599 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686194 2.449338 0.000000 39 H 6.304040 4.943503 4.291492 0.000000 40 H 4.768767 4.285797 4.942310 2.466008 0.000000 41 H 8.175856 8.844766 10.138201 7.348279 5.422563 42 H 10.993730 12.213794 13.900969 11.566594 9.466155 43 H 9.610379 11.099189 13.062716 11.485655 9.182380 44 H 5.522611 6.719618 8.685290 7.983186 5.777237 45 H 4.826425 5.503226 7.206701 6.318555 4.272289 46 H 5.800043 6.802118 8.358463 6.287239 3.970767 47 H 5.429663 6.936534 8.818219 7.499636 5.132992 48 H 6.718209 8.072381 9.856976 7.990457 5.625075 41 42 43 44 45 41 H 0.000000 42 H 4.276780 0.000000 43 H 4.940923 2.517404 0.000000 44 H 4.657635 6.246479 4.715569 0.000000 45 H 4.478338 7.181665 6.118520 1.767086 0.000000 46 H 3.371405 6.436837 6.187880 4.651642 4.331894 47 H 4.720162 6.816426 6.074766 4.766740 4.906363 48 H 3.315801 5.103974 4.705267 4.427670 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766963 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389063 0.0704137 0.0657440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468967685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070447302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000047 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2991 2888. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 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 0.000000122 0.000006383 0.000002050 2 9 0.000002912 0.000003443 0.000001951 3 9 -0.000001823 -0.000002794 -0.000001802 4 8 -0.000002330 -0.000001781 -0.000000838 5 7 0.000006423 -0.000000234 -0.000003202 6 7 0.000003972 -0.000002477 0.000001057 7 7 0.000008872 -0.000002532 -0.000001992 8 7 -0.000001970 0.000001543 0.000000581 9 7 -0.000003763 -0.000007221 -0.000002957 10 6 0.000006496 -0.000006908 -0.000001623 11 6 0.000005051 0.000000949 0.000004966 12 6 0.000002547 -0.000001391 -0.000000202 13 6 0.000001841 0.000001845 -0.000000255 14 6 -0.000003540 0.000000945 0.000000476 15 6 -0.000002741 0.000003972 0.000001323 16 6 0.000000787 0.000003355 -0.000000044 17 6 -0.000000439 0.000003706 0.000000911 18 6 -0.000000563 0.000001805 0.000000859 19 6 -0.000002499 -0.000006655 -0.000002958 20 6 -0.000001273 -0.000000423 -0.000000004 21 6 -0.000001058 0.000000183 -0.000001108 22 6 0.000000021 -0.000002532 -0.000000729 23 6 -0.000003891 -0.000003291 -0.000001813 24 6 -0.000002782 -0.000004714 -0.000001238 25 6 -0.000003977 -0.000001813 -0.000000949 26 6 -0.000000443 0.000000953 0.000001076 27 6 -0.000001262 -0.000000358 -0.000001365 28 6 -0.000002070 -0.000000857 0.000001992 29 6 -0.000000700 0.000001234 -0.000000101 30 6 0.000002040 0.000002573 0.000000118 31 6 0.000001827 0.000002914 0.000003292 32 1 0.000006490 -0.000006397 -0.000001956 33 1 0.000006529 0.000000031 0.000000772 34 1 -0.000000718 -0.000001168 -0.000000508 35 1 -0.000000478 0.000005159 0.000001876 36 1 0.000000199 0.000004688 0.000001641 37 1 0.000000128 0.000001780 0.000000561 38 1 -0.000000647 -0.000001746 -0.000000918 39 1 -0.000004717 -0.000005771 -0.000002597 40 1 -0.000003767 -0.000002351 -0.000001416 41 1 -0.000001985 -0.000002591 -0.000001506 42 1 -0.000000375 0.000001079 0.000000484 43 1 0.000002411 0.000004149 0.000001947 44 1 0.000003923 0.000002630 0.000001033 45 1 0.000002847 0.000000551 0.000000760 46 1 -0.000005650 0.000001593 -0.000000083 47 1 -0.000005570 0.000004743 0.000001171 48 1 -0.000004407 0.000003799 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008872 RMS 0.000002941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002107 RMS 0.000000501 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= -5.44D-10 DEPred=-6.28D-10 R= 8.66D-01 Trust test= 8.66D-01 RLast= 3.17D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00266 0.00353 0.00482 0.00769 Eigenvalues --- 0.00934 0.01126 0.01329 0.01679 0.01764 Eigenvalues --- 0.01844 0.01876 0.01931 0.02120 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02493 Eigenvalues --- 0.02506 0.02611 0.02666 0.03756 0.04535 Eigenvalues --- 0.04675 0.04969 0.05388 0.05461 0.05503 Eigenvalues --- 0.05628 0.05696 0.05971 0.06489 0.06876 Eigenvalues --- 0.07534 0.08334 0.08572 0.09685 0.12726 Eigenvalues --- 0.15577 0.15797 0.15853 0.15952 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16042 0.16073 0.16162 0.16254 0.16930 Eigenvalues --- 0.19089 0.19548 0.21340 0.22036 0.22391 Eigenvalues --- 0.22729 0.22988 0.23428 0.23608 0.23910 Eigenvalues --- 0.24107 0.24628 0.24857 0.24990 0.25027 Eigenvalues --- 0.25066 0.25355 0.25825 0.25954 0.26389 Eigenvalues --- 0.29562 0.29950 0.30361 0.31018 0.32446 Eigenvalues --- 0.33450 0.34278 0.34702 0.34970 0.35025 Eigenvalues --- 0.35087 0.35164 0.35334 0.35833 0.35950 Eigenvalues --- 0.35978 0.35994 0.36032 0.36047 0.36199 Eigenvalues --- 0.36376 0.36424 0.36498 0.36991 0.38517 Eigenvalues --- 0.39457 0.40302 0.41323 0.42187 0.42922 Eigenvalues --- 0.43304 0.43834 0.46101 0.46214 0.46860 Eigenvalues --- 0.47262 0.47482 0.47710 0.47860 0.48358 Eigenvalues --- 0.48848 0.49802 0.50088 0.52489 0.52886 Eigenvalues --- 0.53376 0.53824 0.54564 0.56300 0.60231 Eigenvalues --- 0.64171 0.67419 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.67920417D-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= 1.94174995D-03 Quartic linear search produced a step of -0.14294. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27141 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72583 0.00000 0.00000 0.00000 0.00000 2.72583 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56233 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19098 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94837 0.00000 0.00000 0.00000 0.00000 2.94837 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 0.00000 2.88951 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69665 0.00000 0.00000 -0.00000 0.00000 2.69665 R33 2.64354 -0.00000 -0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64323 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64089 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 -0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61185 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62293 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 -0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23739 A6 1.78480 0.00000 -0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 -0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00001 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89599 -0.00000 -0.00000 0.00001 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91359 0.00000 -0.00000 0.00001 0.00001 1.91359 A22 1.92782 -0.00000 -0.00000 0.00000 0.00000 1.92782 A23 1.86739 0.00000 -0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93954 -0.00000 0.00000 -0.00001 -0.00001 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00001 -0.00001 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 -0.00000 0.00001 0.00001 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89731 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 -0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15097 -0.00000 0.00000 -0.00001 -0.00001 2.15096 A41 2.14631 0.00000 -0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92942 A43 2.10523 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A44 2.24841 -0.00000 -0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 0.00000 0.00000 2.09336 A62 2.10008 0.00000 -0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08939 -0.00000 -0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 0.00000 0.00000 2.06838 A73 2.07460 -0.00000 -0.00000 0.00000 0.00000 2.07460 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 A85 3.14146 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00000 3.13291 D3 0.00532 0.00000 0.00000 0.00001 0.00001 0.00533 D4 -3.12099 0.00000 -0.00000 0.00000 0.00000 -3.12099 D5 1.24389 -0.00000 0.00000 -0.00003 -0.00002 1.24386 D6 -0.85092 -0.00000 0.00000 -0.00003 -0.00003 -0.85095 D7 -2.93418 -0.00000 0.00000 -0.00003 -0.00003 -2.93421 D8 0.00647 -0.00000 -0.00001 -0.00002 -0.00003 0.00644 D9 3.07608 -0.00000 -0.00001 -0.00001 -0.00001 3.07607 D10 -0.00821 0.00000 0.00001 0.00002 0.00003 -0.00818 D11 -3.13724 -0.00000 0.00000 -0.00001 -0.00001 -3.13725 D12 -3.07202 0.00000 0.00001 0.00001 0.00001 -3.07201 D13 0.08213 -0.00000 0.00000 -0.00003 -0.00002 0.08211 D14 -1.34750 0.00000 -0.00001 0.00004 0.00004 -1.34746 D15 2.79708 -0.00000 -0.00001 0.00005 0.00004 2.79712 D16 0.75010 0.00000 -0.00001 0.00006 0.00005 0.75015 D17 1.70787 0.00000 -0.00001 0.00006 0.00005 1.70792 D18 -0.43074 0.00000 -0.00001 0.00007 0.00006 -0.43068 D19 -2.47772 0.00000 -0.00001 0.00007 0.00006 -2.47766 D20 -0.00289 0.00000 0.00000 0.00001 0.00002 -0.00287 D21 3.13048 0.00000 0.00000 0.00001 0.00001 3.13049 D22 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00000 0.00000 0.00001 -3.13500 D24 0.00590 -0.00000 -0.00001 -0.00001 -0.00002 0.00588 D25 3.13424 0.00000 -0.00000 0.00002 0.00002 3.13426 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13868 -0.00000 -0.00000 0.00000 -0.00000 -3.13868 D28 0.01062 0.00000 -0.00000 0.00001 0.00001 0.01063 D29 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13837 D30 1.25009 -0.00000 -0.00001 0.00003 0.00002 1.25011 D31 -2.92188 -0.00000 -0.00001 0.00003 0.00003 -2.92186 D32 -0.81067 -0.00000 -0.00001 0.00003 0.00002 -0.81065 D33 -2.92536 0.00000 -0.00001 0.00002 0.00001 -2.92534 D34 -0.81415 -0.00000 -0.00001 0.00003 0.00002 -0.81413 D35 1.29707 -0.00000 -0.00000 0.00002 0.00001 1.29709 D36 -0.84155 -0.00000 -0.00000 0.00001 0.00001 -0.84154 D37 1.26966 -0.00000 -0.00000 0.00002 0.00002 1.26968 D38 -2.90230 -0.00000 -0.00000 0.00001 0.00001 -2.90229 D39 -0.98074 -0.00000 0.00000 -0.00000 -0.00000 -0.98074 D40 1.14418 0.00000 -0.00000 0.00000 0.00000 1.14418 D41 -3.07583 -0.00000 0.00000 -0.00000 -0.00000 -3.07583 D42 -3.08321 -0.00000 0.00000 -0.00001 -0.00001 -3.08322 D43 -0.95829 0.00000 0.00000 -0.00001 -0.00001 -0.95830 D44 1.10489 -0.00000 0.00000 -0.00001 -0.00001 1.10488 D45 1.07363 0.00000 0.00000 -0.00000 0.00000 1.07363 D46 -3.08463 0.00000 -0.00000 0.00000 0.00000 -3.08463 D47 -1.02145 0.00000 -0.00000 0.00000 0.00000 -1.02145 D48 0.08552 -0.00000 0.00000 -0.00001 -0.00001 0.08551 D49 -3.06277 -0.00000 0.00000 -0.00001 -0.00001 -3.06278 D50 2.17402 -0.00000 0.00000 -0.00001 -0.00001 2.17401 D51 -0.97427 -0.00000 0.00000 -0.00000 -0.00000 -0.97428 D52 -2.00616 -0.00000 0.00000 -0.00002 -0.00001 -2.00617 D53 1.12874 -0.00000 0.00000 -0.00001 -0.00001 1.12872 D54 1.02057 -0.00000 0.00001 -0.00002 -0.00001 1.02056 D55 3.11465 -0.00000 0.00001 -0.00001 -0.00001 3.11465 D56 -1.07339 -0.00000 0.00001 -0.00002 -0.00001 -1.07340 D57 -1.10460 0.00000 0.00001 -0.00001 -0.00001 -1.10461 D58 0.98948 0.00000 0.00001 -0.00001 -0.00000 0.98947 D59 3.08462 0.00000 0.00001 -0.00002 -0.00001 3.08461 D60 3.09656 0.00000 0.00001 -0.00002 -0.00001 3.09655 D61 -1.09255 0.00000 0.00001 -0.00001 -0.00001 -1.09255 D62 1.00260 -0.00000 0.00001 -0.00002 -0.00001 1.00259 D63 2.29992 -0.00000 -0.00001 0.00004 0.00003 2.29995 D64 -0.85174 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-0.00588 0.00000 0.00000 0.00000 0.00000 -0.00588 D83 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D84 3.13685 0.00000 0.00000 -0.00000 -0.00000 3.13685 D85 0.00444 -0.00000 0.00000 -0.00000 -0.00000 0.00444 D86 3.13881 -0.00000 -0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D93 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 -0.00000 0.00000 0.00000 0.00358 D95 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D96 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 -0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13375 -0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 -0.00000 0.00000 0.00000 -0.00913 D103 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D105 0.02865 -0.00000 0.00000 -0.00001 -0.00001 0.02864 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00001 -0.00001 -3.11944 D108 0.00117 0.00000 0.00000 0.00000 0.00001 0.00118 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00434 0.00000 0.00000 0.00000 0.00001 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12266 0.00000 0.00000 0.00001 0.00001 3.12267 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D123 -0.01617 0.00000 -0.00000 0.00001 0.00001 -0.01617 D124 -3.13696 -0.00000 -0.00000 -0.00000 -0.00001 -3.13696 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.516160D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103243 6.707017 2 9 0 -1.697917 11.030888 3.033280 3 9 0 2.321178 9.169518 -0.074184 4 8 0 1.177296 8.315344 4.492443 5 7 0 1.079625 11.286716 4.980760 6 7 0 2.365430 11.070389 5.325503 7 7 0 2.158554 13.025090 4.211823 8 7 0 -0.480525 7.326319 6.511779 9 7 0 3.577098 4.014981 12.028507 10 6 0 2.968287 12.140145 4.844082 11 6 0 0.977230 12.448387 4.315532 12 6 0 0.046887 10.313859 5.240867 13 6 0 0.063469 9.133640 4.239545 14 6 0 -1.258150 8.319309 4.395913 15 6 0 -1.262543 7.089631 3.487123 16 6 0 -1.427925 7.895426 5.824355 17 6 0 -2.170519 7.374891 8.072325 18 6 0 -0.877205 7.027855 7.795485 19 6 0 2.820753 4.525124 11.313009 20 6 0 0.069101 6.385302 8.712477 21 6 0 -0.209389 6.270642 10.078572 22 6 0 0.686354 5.659729 10.934037 23 6 0 1.889822 5.153174 10.432514 24 6 0 2.181399 5.264885 9.070347 25 6 0 1.275729 5.875541 8.223197 26 6 0 0.192775 9.629644 2.811922 27 6 0 1.221345 9.171540 1.995056 28 6 0 1.317738 9.627834 0.693662 29 6 0 0.424130 10.533293 0.153379 30 6 0 -0.604230 11.000311 0.960157 31 6 0 -0.697896 10.542404 2.259030 32 1 0 4.028982 12.289502 4.960248 33 1 0 0.037461 12.824285 3.946765 34 1 0 0.991744 7.854033 5.328337 35 1 0 -2.085144 8.975139 4.125337 36 1 0 -2.727341 7.232273 8.982059 37 1 0 -1.127618 6.672360 10.482499 38 1 0 0.464457 5.577768 11.987966 39 1 0 3.110722 4.872400 8.683934 40 1 0 1.494939 5.956795 7.169163 41 1 0 1.937654 8.464635 2.381767 42 1 0 0.534631 10.864700 -0.868164 43 1 0 -1.328754 11.713533 0.596280 44 1 0 -0.907578 10.831582 5.209444 45 1 0 0.199101 9.921115 6.243320 46 1 0 -0.412108 6.452226 3.721664 47 1 0 -2.178061 6.518160 3.627678 48 1 0 -1.197758 7.387456 2.442147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849606 0.000000 3 F 8.626085 5.410559 0.000000 4 O 4.647017 4.215470 4.784575 0.000000 5 N 5.382609 3.401892 5.619291 3.012814 0.000000 6 N 6.201978 4.665473 5.724674 3.113828 1.348681 7 N 7.487704 4.498686 5.767299 4.819059 2.185702 8 N 2.551100 5.225498 7.390658 2.793610 4.523587 9 N 9.328369 12.568327 13.214451 9.002468 10.430064 10 C 7.364392 5.126687 5.782103 4.237972 2.077033 11 C 6.297019 3.287839 5.641523 4.141663 1.342569 12 C 3.966839 2.903776 5.893359 2.414959 1.442448 13 C 3.993447 2.856065 4.868962 1.405054 2.493534 14 C 2.844654 3.066403 5.789319 2.437361 3.822662 15 C 3.752981 3.991119 5.463688 2.909613 5.033113 16 C 1.731158 4.206438 7.104354 2.955925 4.301199 17 C 1.711867 6.243528 9.474261 4.990778 5.951772 18 C 2.538384 6.275065 8.760597 4.097400 5.467153 19 C 8.171580 11.458502 12.308051 7.974136 9.425924 20 C 3.975440 7.546993 9.488367 4.770937 6.242655 21 C 4.688191 8.632022 10.857518 6.108072 7.267066 22 C 6.059617 9.846627 11.669284 6.984801 8.201168 23 C 6.749031 10.107822 11.256455 6.766938 8.246113 24 C 6.283990 9.205545 9.944252 5.592024 7.362139 25 C 4.971900 7.896545 8.988313 4.458795 6.311313 26 C 5.204126 2.363726 3.615442 2.349642 2.869887 27 C 6.352216 3.613472 2.343372 2.640445 3.661759 28 C 7.503063 4.066515 1.344073 4.021578 4.603020 29 C 7.740953 3.611719 2.347436 4.930926 4.929597 30 C 6.833874 2.344125 3.602732 4.781205 4.368368 31 C 5.531252 1.355773 4.055060 3.669370 3.334875 32 H 8.283877 6.172090 6.164122 4.913745 3.115238 33 H 6.208953 2.657492 5.894125 4.682685 2.125880 34 H 4.138680 4.753312 5.717091 0.972603 3.451354 35 H 2.844905 2.359796 6.090109 3.348673 4.011346 36 H 2.442360 7.132824 10.547796 6.047800 6.851417 37 H 4.410466 8.649443 11.383037 6.625164 7.512213 38 H 6.753032 10.705082 12.721774 8.011575 9.059330 39 H 7.106788 9.642608 9.787402 5.758525 7.679995 40 H 4.915186 7.283287 7.966827 3.581686 5.776647 41 H 6.501255 4.497499 2.583727 2.248418 3.931300 42 H 8.764900 4.498128 2.587624 5.970623 5.889399 43 H 7.269955 2.557588 4.499282 5.745264 5.020570 44 H 3.696839 2.323801 6.411243 3.345481 2.051443 45 H 3.624933 3.890325 6.706636 2.569229 2.057729 46 H 4.223822 4.805343 5.409528 2.567394 5.213721 47 H 3.538327 4.576960 6.401299 3.903345 5.931482 48 H 4.648431 3.724808 4.678736 3.271936 5.180276 6 7 8 9 10 6 N 0.000000 7 N 2.259190 0.000000 8 N 4.850234 6.688089 0.000000 9 N 9.806996 12.012281 7.606810 0.000000 10 C 1.318933 1.355930 6.152109 10.863007 0.000000 11 C 2.201369 1.318662 5.760568 11.720565 2.082952 12 C 2.440316 3.587318 3.289191 9.910111 3.468046 13 C 3.198332 4.419676 2.953877 9.960632 4.224040 14 C 4.643588 5.818259 2.463254 10.008164 5.715105 15 C 5.691068 6.889032 3.133068 10.287412 6.726734 16 C 4.971799 6.463478 1.301538 8.865642 6.189124 17 C 6.463479 8.097475 2.300813 7.744383 7.715992 18 C 5.740869 7.617434 1.376349 6.843735 7.045148 19 C 8.882456 11.095710 6.465055 1.159414 9.992864 20 C 6.220511 8.289058 2.455743 5.377780 7.515849 21 C 7.229033 9.254646 3.729609 4.819516 8.482251 22 C 7.971837 10.079885 4.867802 3.501352 9.180989 23 C 7.830785 10.036747 5.070825 2.586422 9.011739 24 C 6.910976 9.155685 4.228667 3.501563 8.108620 25 C 6.047356 8.245396 2.849235 4.820619 7.316313 26 C 3.621363 4.165701 4.409941 11.310328 4.258610 27 C 4.000804 4.543376 5.167397 11.524314 4.470053 28 C 4.963121 4.962436 6.510085 12.848640 5.124647 29 C 5.550495 5.068357 7.178603 13.908568 5.572917 30 C 5.280155 4.722926 6.658380 13.739967 5.398793 31 C 4.366462 4.258689 5.336322 12.503020 4.761950 32 H 2.094530 2.144699 6.883030 10.891840 1.077440 33 H 3.224362 2.147001 6.088944 12.467855 3.140536 34 H 3.497423 5.417369 1.961273 8.143381 4.744680 35 H 5.063406 5.866733 3.314893 10.914406 6.005916 36 H 7.351045 8.954544 3.340556 7.705697 8.581973 37 H 7.624870 9.511965 4.075906 5.620156 8.858039 38 H 8.841436 10.899586 5.825723 3.483171 10.018435 39 H 7.088694 9.347340 4.861793 3.484084 8.221003 40 H 5.505059 7.690711 2.492029 5.631985 6.768351 41 H 3.954558 4.918908 4.919385 10.749269 4.542530 42 H 6.461861 5.754188 8.247075 14.916413 6.338706 43 H 6.035411 5.191690 7.413519 14.629795 6.057258 44 H 3.283760 3.899730 3.763684 10.633813 4.107086 45 H 2.618435 4.195367 2.695724 8.930939 3.814493 46 H 5.622672 7.074680 2.924630 9.531924 6.711134 47 H 6.651970 7.841403 3.442788 10.486262 7.718242 48 H 5.879970 6.795550 4.132804 11.228141 6.761160 11 12 13 14 15 11 C 0.000000 12 C 2.505593 0.000000 13 C 3.439227 1.547850 0.000000 14 C 4.696027 2.528893 1.560212 0.000000 15 C 5.866780 3.896905 2.549983 1.529060 0.000000 16 C 5.365703 2.892118 2.503807 1.499649 2.477763 17 C 7.054232 4.644521 4.772222 3.903889 4.682934 18 C 6.703072 4.263548 4.238385 3.656509 4.326001 19 C 10.730395 8.835988 8.881156 8.881413 9.192089 20 C 7.544457 5.242721 5.249811 4.912708 5.438169 21 C 8.531426 6.310045 6.508875 6.131032 6.725109 22 C 9.485521 7.381194 7.567844 7.321306 7.829390 23 C 9.564018 7.548660 7.585021 7.508308 7.869290 24 C 8.698333 6.686793 6.541372 6.558227 6.809026 25 C 7.652533 5.486621 5.287180 5.200062 5.508833 26 C 3.289609 2.527688 1.516854 2.516186 3.004249 27 C 4.022677 3.635867 2.525835 3.555040 3.567955 28 C 4.603195 4.771034 3.793508 4.696179 4.572062 29 C 4.614870 5.106173 4.334265 5.072562 5.081094 30 C 3.982019 4.384021 3.832057 4.406790 4.702377 31 C 3.266193 3.081929 2.546906 3.134056 3.707921 32 H 3.123155 4.454099 5.119002 6.635863 7.563663 33 H 1.077243 2.824363 3.702331 4.709050 5.898096 34 H 4.704687 2.636503 1.919520 2.479500 3.009350 35 H 4.634410 2.753567 2.157476 1.089607 2.153864 36 H 7.918850 5.584714 5.821964 4.936893 5.688612 37 H 8.707718 6.489582 6.815502 6.306822 7.009109 38 H 10.311867 8.253985 8.534814 8.253647 8.805260 39 H 9.001684 7.131008 6.869972 7.025337 7.144817 40 H 7.109993 4.979877 4.552374 4.566386 4.737557 41 H 4.531241 3.894750 2.722403 3.780353 3.654272 42 H 5.438259 6.153176 5.413617 6.115847 6.037342 43 H 4.437387 5.042188 4.676271 5.095386 5.453606 44 H 2.639250 1.086290 2.183264 2.663879 4.134559 45 H 3.272454 1.087349 2.157227 2.846450 4.213113 46 H 6.183598 4.175028 2.772067 2.157869 1.088364 47 H 6.752525 4.686161 3.498510 2.163460 1.088351 48 H 5.818348 4.236249 2.805439 2.165456 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423999 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530806 1.466030 4.218367 0.000000 21 C 4.714141 3.015033 2.496365 3.708426 1.398900 22 C 5.964677 4.392368 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791360 24 C 5.521180 4.938357 3.753452 2.446539 2.417687 25 C 4.140547 3.761308 2.479091 3.709132 1.398286 26 C 3.835223 6.192004 5.722767 10.258210 6.734805 27 C 4.828108 7.187898 6.530258 10.534302 7.363051 28 C 6.071566 8.466898 7.874869 11.877173 8.739251 29 C 6.522915 8.911645 8.507841 12.898807 9.517879 30 C 5.829168 8.135100 7.910539 12.682275 9.047107 31 C 4.500108 6.782046 6.560224 11.426420 7.714710 32 H 7.059208 8.501308 7.732670 10.104601 8.038623 33 H 5.474153 7.182709 7.017682 11.440469 8.010837 34 H 2.470333 4.214137 3.203492 7.088244 3.802741 35 H 2.117635 4.259906 4.326779 9.774103 5.691211 36 H 3.478413 1.076108 2.207430 6.598737 2.934301 37 H 4.825389 2.718480 2.721971 4.570559 2.155810 38 H 6.851478 5.050247 4.634621 2.667538 3.396652 39 H 6.157532 5.876056 4.619404 2.667717 3.397226 40 H 3.756319 4.032651 2.677035 4.580276 2.144400 41 H 4.847941 7.102610 6.268661 9.801361 6.920477 42 H 7.580107 9.971406 9.579847 13.921119 10.586331 43 H 6.474608 8.684678 8.601629 13.555069 9.809011 44 H 3.044649 4.662598 4.599659 9.535479 5.744088 45 H 2.631760 3.929836 3.455229 7.854395 4.314581 46 H 2.745181 4.782423 4.140493 8.473112 5.014405 47 H 2.699066 4.526470 4.395751 9.382145 5.560806 48 H 3.427877 5.713609 5.374969 10.150545 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404307 1.398735 0.000000 24 C 2.782792 2.421653 1.397496 0.000000 25 C 2.409170 2.782551 2.404164 1.382318 0.000000 26 C 8.015537 9.053872 8.999565 7.885026 6.674427 27 C 8.706632 9.618961 9.369355 8.139004 7.046723 28 C 10.083620 11.000445 10.732898 9.484202 8.412810 29 C 10.820397 11.833975 11.694210 10.505067 9.356379 30 C 10.279648 11.387085 11.407666 10.316493 9.085662 31 C 8.923667 10.050493 10.126496 9.084965 7.825989 32 H 8.965919 9.529597 9.243857 8.345761 7.704942 33 H 8.978320 10.028653 10.214799 9.380410 8.252649 34 H 5.149231 6.027612 5.844126 4.703361 3.517853 35 H 6.802483 8.064213 8.377843 7.511491 6.139661 36 H 2.909839 4.235141 5.267320 5.289059 4.294318 37 H 1.080592 2.125983 3.378664 3.863257 3.393442 38 H 2.140076 1.080149 2.152064 3.399749 3.862683 39 H 3.863060 3.400060 2.151037 1.080278 2.141441 40 H 3.386428 3.862167 3.383962 2.136462 1.079650 41 H 8.286387 9.087055 8.705319 7.418552 6.423695 42 H 11.894956 12.899872 12.734339 11.525788 10.396816 43 H 10.990537 12.148186 12.253532 11.212317 9.951650 44 H 6.708058 7.877794 8.206718 7.445567 6.197731 45 H 5.310553 6.356072 6.568192 5.796729 4.630951 46 H 6.362731 7.338460 7.212622 6.061721 4.842020 47 H 6.749146 7.894597 8.044666 7.085071 5.784498 48 H 7.780690 8.868321 8.852747 7.736734 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817438 2.425221 1.382135 0.000000 30 C 2.437822 2.783549 2.376694 1.387992 0.000000 31 C 1.390006 2.373276 2.711014 2.385958 1.380407 32 H 5.138739 5.137789 5.713062 6.259810 6.255349 33 H 3.393777 4.307354 4.736991 4.448363 3.557875 34 H 3.181743 3.591560 4.973214 5.854982 5.614908 35 H 2.709677 3.938216 4.876680 4.949823 4.038909 36 H 7.234989 8.256579 9.528846 9.938516 9.113541 37 H 8.326267 9.154245 10.513606 11.135773 10.472826 38 H 10.034505 10.646423 12.028817 12.830289 12.335260 39 H 8.101007 8.172725 9.469604 10.584605 10.536076 40 H 5.845596 6.097607 7.445807 8.444654 8.270146 41 H 2.141700 1.078127 2.141735 3.396441 3.861580 42 H 3.896827 3.396528 2.140653 1.079626 2.158275 43 H 3.400987 3.862811 3.370985 2.159104 1.079827 44 H 2.898887 4.197659 5.176227 5.237004 4.263441 45 H 3.443761 4.433350 5.668868 6.124768 5.451771 46 H 3.359985 3.611649 4.716530 5.485167 5.324275 47 H 3.995955 4.611056 5.522602 5.912989 5.448146 48 H 2.664155 3.038899 3.795288 4.214886 3.949847 31 32 33 34 35 31 C 0.000000 32 H 5.717719 0.000000 33 H 2.931924 4.152756 0.000000 34 H 4.416205 5.388292 5.246218 0.000000 35 H 2.804261 7.004614 4.399234 3.488743 0.000000 36 H 7.763681 9.348714 8.016790 5.250511 5.199784 37 H 9.098755 9.414779 9.050933 5.696791 6.828847 38 H 10.984119 10.350944 10.833062 7.057625 8.936640 39 H 9.377309 8.349997 9.752855 4.963894 8.038054 40 H 7.067230 7.169648 7.724668 2.690977 5.585004 41 H 3.358320 5.064763 5.006646 3.154339 4.414018 42 H 3.376735 6.943410 5.222135 6.904324 5.947160 43 H 2.129381 6.934067 3.784979 6.532443 4.530471 44 H 2.971957 5.153373 2.541323 3.533745 2.451189 45 H 4.131001 4.682256 3.705224 2.395476 3.255533 46 H 4.353221 7.438492 6.391863 2.552893 3.054029 47 H 4.500959 8.579716 6.691604 3.837246 2.508595 48 H 3.199546 7.595374 5.774838 3.652630 2.478169 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686196 2.449340 0.000000 39 H 6.304035 4.943503 4.291491 0.000000 40 H 4.768762 4.285795 4.942309 2.466009 0.000000 41 H 8.175864 8.844772 10.138213 7.348303 5.422584 42 H 10.993721 12.213776 13.900959 11.566611 9.466168 43 H 9.610361 11.099153 13.062685 11.485652 9.182378 44 H 5.522607 6.719572 8.685240 7.983149 5.777207 45 H 4.826451 5.503202 7.206666 6.318517 4.272260 46 H 5.800047 6.802154 8.358516 6.287313 3.970834 47 H 5.429647 6.936554 8.818257 7.499699 5.133047 48 H 6.718197 8.072394 9.857007 7.990521 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940923 2.517402 0.000000 44 H 4.657632 6.246469 4.715560 0.000000 45 H 4.478336 7.181653 6.118510 1.767084 0.000000 46 H 3.371423 6.436829 6.187861 4.651638 4.331918 47 H 4.720187 6.816429 6.074751 4.766730 4.906382 48 H 3.315836 5.103975 4.705245 4.427656 4.776982 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768917 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389069 0.0704139 0.0657440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6483983190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6085462454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000071 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2001 60. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 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 0.000000037 0.000005669 0.000002308 2 9 0.000003045 0.000004387 0.000001721 3 9 -0.000001654 -0.000002830 -0.000002109 4 8 -0.000001448 -0.000001919 -0.000000477 5 7 0.000004905 0.000001062 -0.000000299 6 7 0.000004897 -0.000004520 -0.000001602 7 7 0.000008463 -0.000002572 -0.000000717 8 7 -0.000002418 0.000002093 0.000000390 9 7 -0.000004295 -0.000007340 -0.000003427 10 6 0.000005950 -0.000005316 -0.000000598 11 6 0.000005722 -0.000001574 0.000001541 12 6 0.000002583 -0.000001306 0.000000639 13 6 0.000000605 0.000002637 -0.000000609 14 6 -0.000002149 0.000001621 0.000000733 15 6 -0.000003256 0.000004430 0.000001574 16 6 0.000001271 0.000002617 0.000000863 17 6 -0.000000579 0.000004351 0.000001667 18 6 -0.000000821 0.000001039 0.000000515 19 6 -0.000001815 -0.000006226 -0.000002479 20 6 -0.000001605 -0.000000414 -0.000000237 21 6 -0.000000916 0.000000145 -0.000000736 22 6 -0.000000624 -0.000002316 -0.000001191 23 6 -0.000003812 -0.000003589 -0.000001692 24 6 -0.000003342 -0.000004381 -0.000001706 25 6 -0.000003627 -0.000002106 -0.000000968 26 6 0.000000376 0.000000514 0.000000549 27 6 -0.000000936 -0.000000793 -0.000000827 28 6 -0.000003045 -0.000000387 0.000001691 29 6 0.000000234 0.000001110 -0.000000294 30 6 0.000001694 0.000002588 0.000000808 31 6 0.000001138 0.000002658 0.000002095 32 1 0.000006577 -0.000006339 -0.000001783 33 1 0.000006852 0.000000618 0.000001079 34 1 -0.000001357 -0.000000918 -0.000000780 35 1 -0.000000214 0.000004657 0.000002019 36 1 0.000000230 0.000004762 0.000002009 37 1 0.000000147 0.000001759 0.000000637 38 1 -0.000000730 -0.000001705 -0.000000786 39 1 -0.000004548 -0.000005805 -0.000002715 40 1 -0.000003553 -0.000002370 -0.000001538 41 1 -0.000002233 -0.000002246 -0.000001442 42 1 -0.000000324 0.000001060 0.000000498 43 1 0.000002320 0.000004215 0.000001923 44 1 0.000004002 0.000002628 0.000001079 45 1 0.000003163 0.000000305 0.000000564 46 1 -0.000005363 0.000001635 0.000000019 47 1 -0.000005374 0.000004901 0.000001228 48 1 -0.000004175 0.000003510 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008463 RMS 0.000002864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001436 RMS 0.000000286 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.45D-10 DEPred=-2.52D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.87D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00261 0.00345 0.00409 0.00733 Eigenvalues --- 0.00863 0.01111 0.01316 0.01680 0.01781 Eigenvalues --- 0.01839 0.01877 0.01933 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02239 Eigenvalues --- 0.02251 0.02258 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02307 0.02314 0.02320 0.02477 Eigenvalues --- 0.02545 0.02639 0.02694 0.03837 0.04565 Eigenvalues --- 0.04772 0.05002 0.05382 0.05498 0.05606 Eigenvalues --- 0.05696 0.05976 0.05996 0.06593 0.07208 Eigenvalues --- 0.07575 0.08313 0.08730 0.09609 0.12736 Eigenvalues --- 0.15362 0.15685 0.15883 0.15975 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16042 0.16105 0.16166 0.16339 0.16951 Eigenvalues --- 0.19016 0.19652 0.20824 0.22030 0.22366 Eigenvalues --- 0.22725 0.23000 0.23336 0.23577 0.23955 Eigenvalues --- 0.24082 0.24546 0.24895 0.24991 0.25054 Eigenvalues --- 0.25165 0.25378 0.25796 0.26116 0.26701 Eigenvalues --- 0.29558 0.29967 0.30935 0.31115 0.32245 Eigenvalues --- 0.33560 0.34275 0.34710 0.34961 0.35018 Eigenvalues --- 0.35058 0.35146 0.35364 0.35834 0.35950 Eigenvalues --- 0.35964 0.35997 0.36034 0.36045 0.36194 Eigenvalues --- 0.36393 0.36465 0.36590 0.36911 0.38477 Eigenvalues --- 0.39461 0.40495 0.41504 0.42204 0.42927 Eigenvalues --- 0.43570 0.43827 0.46102 0.46222 0.46954 Eigenvalues --- 0.47084 0.47350 0.47588 0.47870 0.48272 Eigenvalues --- 0.48853 0.49283 0.50078 0.52596 0.52759 Eigenvalues --- 0.53642 0.53983 0.54804 0.56876 0.60261 Eigenvalues --- 0.64610 0.67887 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.75914579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07179206D-03 Quartic linear search produced a step of 0.08391. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27141 0.00000 -0.00000 0.00000 0.00000 3.27141 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72583 0.00000 0.00000 0.00000 0.00000 2.72583 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19098 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94837 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88951 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69665 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64323 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23739 0.00000 -0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91359 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92782 -0.00000 0.00000 -0.00001 -0.00001 1.92782 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90081 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 -0.00000 0.00000 0.00000 1.91163 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.973318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103256 6.707013 2 9 0 -1.697920 11.030879 3.033287 3 9 0 2.321182 9.169550 -0.074192 4 8 0 1.177298 8.315331 4.492428 5 7 0 1.079623 11.286710 4.980757 6 7 0 2.365436 11.070371 5.325461 7 7 0 2.158533 13.025103 4.211836 8 7 0 -0.480518 7.326310 6.511776 9 7 0 3.577077 4.014975 12.028532 10 6 0 2.968281 12.140142 4.844056 11 6 0 0.977210 12.448398 4.315562 12 6 0 0.046891 10.313844 5.240864 13 6 0 0.063473 9.133631 4.239536 14 6 0 -1.258144 8.319294 4.395905 15 6 0 -1.262533 7.089617 3.487117 16 6 0 -1.427914 7.895418 5.824349 17 6 0 -2.170508 7.374907 8.072325 18 6 0 -0.877199 7.027856 7.795484 19 6 0 2.820741 4.525118 11.313024 20 6 0 0.069102 6.385302 8.712481 21 6 0 -0.209383 6.270661 10.078578 22 6 0 0.686355 5.659746 10.934046 23 6 0 1.889814 5.153171 10.432525 24 6 0 2.181389 5.264865 9.070357 25 6 0 1.275723 5.875524 8.223203 26 6 0 0.192777 9.629643 2.811917 27 6 0 1.221349 9.171550 1.995047 28 6 0 1.317739 9.627856 0.693658 29 6 0 0.424126 10.533314 0.153380 30 6 0 -0.604234 11.000322 0.960163 31 6 0 -0.697897 10.542406 2.259034 32 1 0 4.028979 12.289498 4.960201 33 1 0 0.037433 12.824299 3.946823 34 1 0 0.991750 7.854024 5.328325 35 1 0 -2.085140 8.975122 4.125329 36 1 0 -2.727330 7.232299 8.982062 37 1 0 -1.127606 6.672396 10.482504 38 1 0 0.464460 5.577799 11.987977 39 1 0 3.110706 4.872365 8.683946 40 1 0 1.494931 5.956766 7.169168 41 1 0 1.937661 8.464644 2.381749 42 1 0 0.534624 10.864729 -0.868161 43 1 0 -1.328761 11.713543 0.596292 44 1 0 -0.907575 10.831563 5.209448 45 1 0 0.199111 9.921097 6.243316 46 1 0 -0.412112 6.452199 3.721674 47 1 0 -2.178062 6.518158 3.627652 48 1 0 -1.197723 7.387442 2.442143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626085 5.410559 0.000000 4 O 4.647010 4.215468 4.784578 0.000000 5 N 5.382585 3.401887 5.619283 3.012822 0.000000 6 N 6.201965 4.665456 5.724625 3.113817 1.348680 7 N 7.487675 4.498682 5.767303 4.819077 2.185702 8 N 2.551100 5.225495 7.390673 2.793615 4.523586 9 N 9.328368 12.568331 13.214494 9.002492 10.430079 10 C 7.364372 5.126673 5.782068 4.237976 2.077032 11 C 6.296985 3.287843 5.641547 4.141685 1.342569 12 C 3.966815 2.903774 5.893355 2.414959 1.442450 13 C 3.993438 2.856063 4.868962 1.405053 2.493536 14 C 2.844651 3.066403 5.789325 2.437357 3.822665 15 C 3.752989 3.991124 5.463704 2.909604 5.033114 16 C 1.731158 4.206429 7.104360 2.955921 4.301192 17 C 1.711866 6.243508 9.474269 4.990778 5.951752 18 C 2.538383 6.275054 8.760611 4.097405 5.467146 19 C 8.171580 11.458503 12.308087 7.974155 9.425934 20 C 3.975439 7.546986 9.488389 4.770949 6.242653 21 C 4.688189 8.632008 10.857535 6.108079 7.267054 22 C 6.059616 9.846616 11.669306 6.984812 8.201161 23 C 6.749030 10.107820 11.256487 6.766956 8.246120 24 C 6.283989 9.205551 9.944289 5.592045 7.362156 25 C 4.971899 7.896549 8.988346 4.458815 6.311327 26 C 5.204116 2.363726 3.615442 2.349642 2.869884 27 C 6.352213 3.613471 2.343371 2.640448 3.661755 28 C 7.503058 4.066514 1.344074 4.021580 4.603011 29 C 7.740944 3.611719 2.347437 4.930928 4.929589 30 C 6.833860 2.344125 3.602732 4.781206 4.368359 31 C 5.531236 1.355773 4.055061 3.669369 3.334868 32 H 8.283862 6.172073 6.164070 4.913746 3.115237 33 H 6.208907 2.657508 5.894171 4.682709 2.125878 34 H 4.138676 4.753308 5.717097 0.972603 3.451356 35 H 2.844897 2.359796 6.090112 3.348670 4.011350 36 H 2.442360 7.132799 10.547804 6.047800 6.851393 37 H 4.410464 8.649420 11.383047 6.625166 7.512188 38 H 6.753031 10.705067 12.721794 8.011584 9.059318 39 H 7.106788 9.642620 9.787447 5.758550 7.680021 40 H 4.915184 7.283298 7.966865 3.581711 5.776670 41 H 6.501259 4.497501 2.583724 2.248425 3.931300 42 H 8.764891 4.498127 2.587626 5.970626 5.889391 43 H 7.269937 2.557587 4.499282 5.745264 5.020561 44 H 3.696807 2.323800 6.411241 3.345480 2.051443 45 H 3.624914 3.890325 6.706632 2.569229 2.057731 46 H 4.223817 4.805361 5.409575 2.567401 5.213738 47 H 3.538350 4.576949 6.401307 3.903346 5.931483 48 H 4.648443 3.724820 4.678733 3.271906 5.180266 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850236 6.688090 0.000000 9 N 9.807030 12.012302 7.606813 0.000000 10 C 1.318932 1.355931 6.152112 10.863041 0.000000 11 C 2.201369 1.318663 5.760565 11.720573 2.082952 12 C 2.440316 3.587319 3.289184 9.910115 3.468046 13 C 3.198317 4.419683 2.953881 9.960648 4.224034 14 C 4.643580 5.818265 2.463256 10.008173 5.715102 15 C 5.691051 6.889042 3.133071 10.287420 6.726728 16 C 4.971793 6.463472 1.301538 8.865645 6.189118 17 C 6.463475 8.097450 2.300813 7.744382 7.715980 18 C 5.740873 7.617426 1.376349 6.843736 7.045148 19 C 8.882486 11.095725 6.465057 1.159414 9.992893 20 C 6.220524 8.289057 2.455744 5.377781 7.515858 21 C 7.229041 9.254630 3.729609 4.819514 8.482251 22 C 7.971851 10.079876 4.867802 3.501349 9.180997 23 C 7.830810 10.036757 5.070826 2.586423 9.011762 24 C 6.911007 9.155710 4.228669 3.501567 8.108653 25 C 6.047382 8.245417 2.849236 4.820622 7.316340 26 C 3.621332 4.165707 4.409947 11.310349 4.258593 27 C 4.000764 4.543384 5.167408 11.524346 4.470029 28 C 4.963076 4.962439 6.510096 12.848674 5.124615 29 C 5.550453 5.068357 7.178611 13.908597 5.572886 30 C 5.280120 4.722923 6.658384 13.739986 5.398766 31 C 4.366432 4.258687 5.336324 12.503034 4.761928 32 H 2.094531 2.144698 6.883036 10.891889 1.077440 33 H 3.224361 2.147003 6.088936 12.467850 3.140536 34 H 3.497415 5.417378 1.961278 8.143401 4.744682 35 H 5.063400 5.866736 3.314894 10.914412 6.005913 36 H 7.351041 8.954512 3.340556 7.705693 8.581958 37 H 7.624868 9.511932 4.075905 5.620154 8.858026 38 H 8.841447 10.899568 5.825723 3.483166 10.018437 39 H 7.088732 9.347380 4.861795 3.484089 8.221047 40 H 5.505087 7.690745 2.492029 5.631990 6.768385 41 H 3.954521 4.918921 4.919402 10.749310 4.542512 42 H 6.461819 5.754187 8.247084 14.916445 6.338673 43 H 6.035380 5.191683 7.413521 14.629809 6.057232 44 H 3.283762 3.899726 3.763674 10.633809 4.107086 45 H 2.618445 4.195366 2.695717 8.930938 3.814497 46 H 5.622670 7.074711 2.924623 9.531924 6.711147 47 H 6.651960 7.841407 3.442810 10.486293 7.718237 48 H 5.879931 6.795549 4.132800 11.228139 6.761133 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439241 1.547849 0.000000 14 C 4.696037 2.528893 1.560214 0.000000 15 C 5.866797 3.896903 2.549983 1.529059 0.000000 16 C 5.365695 2.892108 2.503805 1.499648 2.477765 17 C 7.054198 4.644500 4.772217 3.903888 4.682942 18 C 6.703057 4.263536 4.238387 3.656511 4.326006 19 C 10.730398 8.835990 8.881168 8.881420 9.192095 20 C 7.544447 5.242714 5.249817 4.912711 5.438174 21 C 8.531400 6.310030 6.508876 6.131033 6.725115 22 C 9.485501 7.381183 7.567849 7.321309 7.829397 23 C 9.564017 7.548659 7.585032 7.508313 7.869296 24 C 8.698348 6.686799 6.541387 6.558233 6.809030 25 C 7.652545 5.486625 5.287194 5.200068 5.508837 26 C 3.289630 2.527687 1.516853 2.516189 3.004256 27 C 4.022701 3.635865 2.525835 3.555045 3.567966 28 C 4.603218 4.771030 3.793507 4.696184 4.572075 29 C 4.614890 5.106170 4.334265 5.072567 5.081109 30 C 3.982034 4.384019 3.832056 4.406794 4.702389 31 C 3.266206 3.081925 2.546904 3.134059 3.707931 32 H 3.123155 4.454100 5.118993 6.635858 7.563652 33 H 1.077243 2.824361 3.702349 4.709062 5.898119 34 H 4.704697 2.636498 1.919519 2.479497 3.009344 35 H 4.634418 2.753571 2.157477 1.089607 2.153863 36 H 7.918809 5.584692 5.821959 4.936892 5.688621 37 H 8.707676 6.489558 6.815497 6.306821 7.009117 38 H 10.311838 8.253970 8.534816 8.253649 8.805267 39 H 9.001714 7.131021 6.869992 7.025344 7.144820 40 H 7.110019 4.979889 4.552393 4.566393 4.737558 41 H 4.531268 3.894751 2.722406 3.780360 3.654282 42 H 5.438278 6.153174 5.413617 6.115852 6.037357 43 H 4.437397 5.042186 4.676269 5.095388 5.453618 44 H 2.639243 1.086291 2.183264 2.663878 4.134559 45 H 3.272449 1.087349 2.157229 2.846453 4.213112 46 H 6.183633 4.175035 2.772082 2.157870 1.088363 47 H 6.752534 4.686160 3.498511 2.163459 1.088352 48 H 5.818360 4.236240 2.805425 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598181 5.684324 0.000000 20 C 3.586477 2.530805 1.466030 4.218368 0.000000 21 C 4.714141 3.015032 2.496365 3.708427 1.398899 22 C 5.964677 4.392367 3.763907 2.446755 2.417186 23 C 6.305754 5.195467 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835222 6.191999 5.722770 10.258226 6.734813 27 C 4.828112 7.187902 6.530268 10.534329 7.363068 28 C 6.071569 8.466900 7.874878 11.877201 8.739266 29 C 6.522916 8.911642 8.507846 12.898831 9.517891 30 C 5.829166 8.135091 7.910538 12.682289 9.047111 31 C 4.500105 6.782035 6.560221 11.426430 7.714712 32 H 7.059205 8.501304 7.732677 10.104642 8.038641 33 H 5.474140 7.182663 7.017656 11.440460 8.010816 34 H 2.470329 4.214139 3.203498 7.088261 3.802753 35 H 2.117634 4.259901 4.326778 9.774107 5.691212 36 H 3.478414 1.076108 2.207430 6.598736 2.934299 37 H 4.825389 2.718479 2.721971 4.570560 2.155810 38 H 6.851478 5.050246 4.634621 2.667538 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144398 41 H 4.847949 7.102622 6.268678 9.801396 6.920501 42 H 7.580109 9.971404 9.579853 13.921144 10.586343 43 H 6.474604 8.684664 8.601625 13.555080 9.809011 44 H 3.044635 4.662568 4.599641 9.535473 5.744073 45 H 2.631752 3.929817 3.455216 7.854393 4.314571 46 H 2.745173 4.782417 4.140485 8.473109 5.014398 47 H 2.699082 4.526500 4.395778 9.382174 5.560835 48 H 3.427878 5.713618 5.374970 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053878 8.999579 7.885045 6.674445 27 C 8.706643 9.618976 9.369379 8.139034 7.046750 28 C 10.083630 11.000460 10.732922 9.484233 8.412837 29 C 10.820402 11.833985 11.694230 10.505094 9.356403 30 C 10.279645 11.387086 11.407677 10.316511 9.085678 31 C 8.923661 10.050491 10.126503 9.084979 7.826001 32 H 8.965930 9.529616 9.243891 8.345803 7.704977 33 H 8.978280 10.028620 10.214786 9.380415 8.252652 34 H 5.149239 6.027623 5.844141 4.703380 3.517872 35 H 6.802481 8.064213 8.377846 7.511497 6.139665 36 H 2.909837 4.235140 5.267318 5.289057 4.294315 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286407 9.087079 8.705351 7.418589 6.423729 42 H 11.894961 12.899882 12.734361 11.525816 10.396841 43 H 10.990529 12.148182 12.253539 11.212332 9.951663 44 H 6.708035 7.877775 8.206709 7.445566 6.197729 45 H 5.310536 6.356059 6.568187 5.796731 4.630952 46 H 6.362726 7.338455 7.212618 6.061717 4.842015 47 H 6.749178 7.894629 8.044695 7.085097 5.784523 48 H 7.780692 8.868321 8.852744 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376693 1.387992 0.000000 31 C 1.390006 2.373276 2.711013 2.385958 1.380407 32 H 5.138715 5.137754 5.713016 6.259766 6.255312 33 H 3.393813 4.307396 4.737036 4.448410 3.557915 34 H 3.181744 3.591564 4.973217 5.854985 5.614908 35 H 2.709679 3.938218 4.876681 4.949824 4.038910 36 H 7.234983 8.256582 9.528847 9.938511 9.113528 37 H 8.326261 9.154249 10.513608 11.135769 10.472814 38 H 10.034508 10.646435 12.028828 12.830294 12.335256 39 H 8.101033 8.172761 9.469642 10.584640 10.536102 40 H 5.845619 6.097639 7.445839 8.444684 8.270168 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862811 3.370984 2.159103 1.079827 44 H 2.898886 4.197658 5.176224 5.237003 4.263439 45 H 3.443760 4.433348 5.668864 6.124766 5.451769 46 H 3.360015 3.611691 4.716574 5.485209 5.324310 47 H 3.995953 4.611061 5.522605 5.912988 5.448140 48 H 2.664149 3.038888 3.795286 4.214895 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.717691 0.000000 33 H 2.931957 4.152756 0.000000 34 H 4.416204 5.388294 5.246227 0.000000 35 H 2.804261 7.004609 4.399243 3.488741 0.000000 36 H 7.763667 9.348708 8.016733 5.250513 5.199778 37 H 9.098741 9.414777 9.050875 5.696795 6.828842 38 H 10.984113 10.350958 10.833018 7.057634 8.936638 39 H 9.377330 8.350051 9.752876 4.963915 8.038061 40 H 7.067248 7.169688 7.724688 2.690999 5.585010 41 H 3.358321 5.064734 5.006686 3.154348 4.414022 42 H 3.376736 6.943362 5.222181 6.904328 5.947161 43 H 2.129381 6.934032 3.785013 6.532442 4.530471 44 H 2.971955 5.153374 2.541310 3.533739 2.451193 45 H 4.130999 4.682263 3.705212 2.395470 3.255540 46 H 4.353250 7.438501 6.391904 2.552894 3.054030 47 H 4.500953 8.579709 6.691614 3.837256 2.508583 48 H 3.199555 7.595339 5.774866 3.652607 2.478175 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466011 0.000000 41 H 8.175876 8.844786 10.138235 7.348346 5.422623 42 H 10.993715 12.213773 13.900965 11.566648 9.466199 43 H 9.610343 11.099136 13.062676 11.485675 9.182397 44 H 5.522575 6.719539 8.685217 7.983155 5.777212 45 H 4.826430 5.503177 7.206649 6.318525 4.272267 46 H 5.800040 6.802149 8.358512 6.287309 3.970828 47 H 5.429678 6.936587 8.818290 7.499721 5.133066 48 H 6.718208 8.072398 9.857009 7.990512 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517402 0.000000 44 H 4.657634 6.246468 4.715559 0.000000 45 H 4.478337 7.181650 6.118508 1.767084 0.000000 46 H 3.371464 6.436872 6.187892 4.651643 4.331919 47 H 4.720197 6.816427 6.074742 4.766726 4.906388 48 H 3.315817 5.103984 4.705262 4.427655 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768917 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389081 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6485744115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6087223354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000009 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2367 627. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 -0.000000160 0.000005574 0.000002319 2 9 0.000003031 0.000004461 0.000001876 3 9 -0.000002221 -0.000002656 -0.000001729 4 8 -0.000000600 -0.000001937 -0.000000733 5 7 0.000004409 -0.000000532 -0.000000199 6 7 0.000004878 -0.000003742 -0.000000691 7 7 0.000007827 -0.000002795 0.000000335 8 7 -0.000002029 0.000001348 0.000000111 9 7 -0.000004008 -0.000007443 -0.000003559 10 6 0.000006239 -0.000004978 -0.000001697 11 6 0.000006054 -0.000001718 0.000000421 12 6 0.000002979 -0.000000126 0.000000625 13 6 -0.000000147 0.000001828 0.000000058 14 6 -0.000001248 0.000003017 0.000000842 15 6 -0.000004028 0.000003849 0.000001334 16 6 0.000000018 0.000002652 0.000001471 17 6 -0.000000625 0.000004139 0.000001430 18 6 -0.000000853 0.000001810 0.000000612 19 6 -0.000002624 -0.000005844 -0.000002421 20 6 -0.000001658 -0.000000217 -0.000000298 21 6 -0.000000859 0.000000004 -0.000000102 22 6 -0.000001334 -0.000001954 -0.000001161 23 6 -0.000002978 -0.000003969 -0.000001827 24 6 -0.000003597 -0.000004160 -0.000002066 25 6 -0.000002934 -0.000002514 -0.000001204 26 6 0.000000464 0.000000592 0.000000533 27 6 -0.000000917 -0.000001093 -0.000000346 28 6 -0.000002342 -0.000000351 0.000000264 29 6 0.000000307 0.000001012 0.000000037 30 6 0.000001430 0.000002653 0.000001309 31 6 0.000000932 0.000002827 0.000001209 32 1 0.000006621 -0.000006581 -0.000001821 33 1 0.000007005 0.000001059 0.000001243 34 1 -0.000001289 -0.000001093 -0.000000672 35 1 -0.000000229 0.000004640 0.000002004 36 1 0.000000233 0.000004789 0.000001990 37 1 0.000000174 0.000001627 0.000000663 38 1 -0.000000829 -0.000001685 -0.000000700 39 1 -0.000004403 -0.000005842 -0.000002826 40 1 -0.000003455 -0.000002451 -0.000001517 41 1 -0.000002299 -0.000002212 -0.000001183 42 1 -0.000000210 0.000001030 0.000000456 43 1 0.000002372 0.000004173 0.000001953 44 1 0.000003989 0.000002484 0.000001159 45 1 0.000003163 0.000000134 0.000000445 46 1 -0.000005065 0.000001702 0.000000061 47 1 -0.000005057 0.000005061 0.000001306 48 1 -0.000004127 0.000003428 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007827 RMS 0.000002814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000736 RMS 0.000000159 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -1.26D-10 DEPred=-8.97D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.28D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00204 0.00254 0.00352 0.00378 0.00700 Eigenvalues --- 0.00859 0.01113 0.01325 0.01679 0.01769 Eigenvalues --- 0.01839 0.01879 0.01934 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02240 Eigenvalues --- 0.02252 0.02258 0.02263 0.02271 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02321 0.02536 Eigenvalues --- 0.02548 0.02689 0.02697 0.03812 0.04602 Eigenvalues --- 0.04789 0.04980 0.05369 0.05506 0.05618 Eigenvalues --- 0.05696 0.05972 0.06025 0.06616 0.07035 Eigenvalues --- 0.07572 0.08358 0.08562 0.09607 0.12750 Eigenvalues --- 0.15369 0.15663 0.15880 0.15977 0.15987 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16046 0.16128 0.16291 0.16343 0.16959 Eigenvalues --- 0.19058 0.19779 0.20433 0.22033 0.22289 Eigenvalues --- 0.22723 0.23018 0.23171 0.23574 0.23948 Eigenvalues --- 0.24184 0.24540 0.24895 0.24991 0.25064 Eigenvalues --- 0.25176 0.25445 0.25810 0.26074 0.26570 Eigenvalues --- 0.29434 0.30020 0.30975 0.31258 0.32309 Eigenvalues --- 0.33638 0.34267 0.34706 0.34946 0.35027 Eigenvalues --- 0.35072 0.35136 0.35349 0.35834 0.35948 Eigenvalues --- 0.35964 0.35997 0.36035 0.36041 0.36203 Eigenvalues --- 0.36394 0.36468 0.36591 0.36984 0.38505 Eigenvalues --- 0.39173 0.40943 0.41515 0.42215 0.42931 Eigenvalues --- 0.43527 0.44137 0.46111 0.46222 0.46850 Eigenvalues --- 0.47182 0.47427 0.47652 0.47866 0.48301 Eigenvalues --- 0.48861 0.49506 0.50144 0.52583 0.52839 Eigenvalues --- 0.53735 0.54013 0.54799 0.56633 0.60188 Eigenvalues --- 0.64826 0.67456 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.43704757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03891807D-03 Quartic linear search produced a step of 0.15390. Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27141 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72583 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92782 -0.00000 -0.00000 -0.00000 -0.00000 1.92782 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90081 -0.00000 -0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 -0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.429434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103192 6.706990 2 9 0 -1.697899 11.030900 3.033311 3 9 0 2.321169 9.169549 -0.074200 4 8 0 1.177289 8.315298 4.492412 5 7 0 1.079645 11.286688 4.980754 6 7 0 2.365470 11.070325 5.325399 7 7 0 2.158540 13.025097 4.211850 8 7 0 -0.480521 7.326314 6.511777 9 7 0 3.577092 4.015047 12.028560 10 6 0 2.968306 12.140101 4.843997 11 6 0 0.977216 12.448398 4.315602 12 6 0 0.046913 10.313822 5.240872 13 6 0 0.063474 9.133617 4.239534 14 6 0 -1.258153 8.319296 4.395904 15 6 0 -1.262561 7.089628 3.487104 16 6 0 -1.427922 7.895406 5.824344 17 6 0 -2.170534 7.374850 8.072304 18 6 0 -0.877211 7.027838 7.795478 19 6 0 2.820754 4.525175 11.313045 20 6 0 0.069096 6.385303 8.712481 21 6 0 -0.209405 6.270641 10.078573 22 6 0 0.686339 5.659743 10.934048 23 6 0 1.889820 5.153208 10.432539 24 6 0 2.181410 5.264923 9.070376 25 6 0 1.275739 5.875563 8.223215 26 6 0 0.192778 9.629640 2.811920 27 6 0 1.221341 9.171542 1.995042 28 6 0 1.317733 9.627860 0.693658 29 6 0 0.424131 10.533335 0.153392 30 6 0 -0.604221 11.000348 0.960183 31 6 0 -0.697886 10.542421 2.259049 32 1 0 4.029010 12.289443 4.960102 33 1 0 0.037427 12.824321 3.946913 34 1 0 0.991746 7.853998 5.328314 35 1 0 -2.085143 8.975136 4.125340 36 1 0 -2.727363 7.232218 8.982032 37 1 0 -1.127644 6.672347 10.482490 38 1 0 0.464432 5.577780 11.987975 39 1 0 3.110744 4.872455 8.683974 40 1 0 1.494959 5.956823 7.169184 41 1 0 1.937646 8.464623 2.381735 42 1 0 0.534630 10.864760 -0.868146 43 1 0 -1.328740 11.713583 0.596321 44 1 0 -0.907551 10.831548 5.209472 45 1 0 0.199145 9.921069 6.243319 46 1 0 -0.412145 6.452199 3.721646 47 1 0 -2.178095 6.518176 3.627641 48 1 0 -1.197759 7.387463 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849608 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647024 4.215469 4.784575 0.000000 5 N 5.382639 3.401869 5.619272 3.012834 0.000000 6 N 6.202033 4.665425 5.724560 3.113810 1.348680 7 N 7.487723 4.498655 5.767315 4.819105 2.185702 8 N 2.551100 5.225485 7.390675 2.793610 4.523572 9 N 9.328367 12.568303 13.214502 9.002485 10.430033 10 C 7.364436 5.126635 5.782010 4.237981 2.077032 11 C 6.297025 3.287828 5.641580 4.141716 1.342568 12 C 3.966864 2.903773 5.893352 2.414962 1.442450 13 C 3.993458 2.856063 4.868961 1.405054 2.493536 14 C 2.844648 3.066404 5.789327 2.437356 3.822664 15 C 3.752959 3.991124 5.463706 2.909601 5.033113 16 C 1.731159 4.206433 7.104361 2.955922 4.301201 17 C 1.711866 6.243520 9.474274 4.990790 5.951791 18 C 2.538383 6.275051 8.760616 4.097409 5.467152 19 C 8.171580 11.458476 12.308093 7.974148 9.425891 20 C 3.975438 7.546974 9.488394 4.770948 6.242641 21 C 4.688188 8.631999 10.857545 6.108088 7.267058 22 C 6.059615 9.846602 11.669316 6.984817 8.201153 23 C 6.749030 10.107797 11.256493 6.766950 8.246085 24 C 6.283989 9.205525 9.944290 5.592029 7.362102 25 C 4.971899 7.896526 8.988347 4.458799 6.311282 26 C 5.204131 2.363726 3.615442 2.349641 2.869874 27 C 6.352221 3.613472 2.343371 2.640445 3.661747 28 C 7.503065 4.066514 1.344075 4.021577 4.602998 29 C 7.740955 3.611719 2.347437 4.930926 4.929570 30 C 6.833875 2.344125 3.602732 4.781205 4.368339 31 C 5.531254 1.355772 4.055061 3.669369 3.334850 32 H 8.283932 6.172029 6.163981 4.913744 3.115237 33 H 6.208932 2.657515 5.894250 4.682749 2.125879 34 H 4.138691 4.753308 5.717098 0.972603 3.451359 35 H 2.844897 2.359799 6.090116 3.348670 4.011344 36 H 2.442360 7.132817 10.547809 6.047814 6.851442 37 H 4.410463 8.649419 11.383059 6.625182 7.512214 38 H 6.753029 10.705055 12.721806 8.011593 9.059319 39 H 7.106787 9.642587 9.787444 5.758525 7.679947 40 H 4.915185 7.283272 7.966859 3.581679 5.776605 41 H 6.501265 4.497501 2.583724 2.248422 3.931299 42 H 8.764900 4.498127 2.587626 5.970624 5.889371 43 H 7.269954 2.557587 4.499282 5.745263 5.020538 44 H 3.696851 2.323805 6.411245 3.345482 2.051441 45 H 3.624980 3.890328 6.706625 2.569230 2.057733 46 H 4.223792 4.805358 5.409570 2.567395 5.213738 47 H 3.538300 4.576952 6.401311 3.903342 5.931482 48 H 4.648415 3.724817 4.678740 3.271908 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850234 6.688081 0.000000 9 N 9.807005 12.012254 7.606813 0.000000 10 C 1.318932 1.355931 6.152109 10.863014 0.000000 11 C 2.201369 1.318663 5.760549 11.720516 2.082952 12 C 2.440317 3.587320 3.289163 9.910068 3.468046 13 C 3.198300 4.419693 2.953872 9.960632 4.224024 14 C 4.643572 5.818267 2.463259 10.008176 5.715094 15 C 5.691035 6.889048 3.133091 10.287457 6.726714 16 C 4.971808 6.463480 1.301537 8.865645 6.189131 17 C 6.463540 8.097486 2.300814 7.744381 7.716040 18 C 5.740902 7.617432 1.376349 6.843735 7.045174 19 C 8.882464 11.095682 6.465057 1.159414 9.992870 20 C 6.220537 8.289048 2.455743 5.377781 7.515869 21 C 7.229081 9.254635 3.729609 4.819514 8.482288 22 C 7.971877 10.079869 4.867802 3.501348 9.181021 23 C 7.830798 10.036723 5.070826 2.586423 9.011749 24 C 6.910963 9.155658 4.228668 3.501567 8.108610 25 C 6.047346 8.245375 2.849236 4.820622 7.316306 26 C 3.621290 4.165711 4.409942 11.310336 4.258558 27 C 4.000710 4.543398 5.167407 11.524343 4.469986 28 C 4.963012 4.962444 6.510096 12.848673 5.124556 29 C 5.550388 5.068346 7.178610 13.908590 5.572818 30 C 5.280063 4.722901 6.658380 13.739971 5.398704 31 C 4.366386 4.258672 5.336317 12.503015 4.761881 32 H 2.094531 2.144697 6.883038 10.891876 1.077440 33 H 3.224362 2.147003 6.088914 12.467781 3.140536 34 H 3.497411 5.417394 1.961276 8.143394 4.744685 35 H 5.063389 5.866729 3.314892 10.914407 6.005899 36 H 7.351121 8.954559 3.340556 7.705691 8.582034 37 H 7.624935 9.511959 4.075905 5.620153 8.858090 38 H 8.841488 10.899570 5.825723 3.483164 10.018476 39 H 7.088656 9.347307 4.861795 3.484091 8.220973 40 H 5.505018 7.690686 2.492029 5.631990 6.768321 41 H 3.954475 4.918947 4.919404 10.749314 4.542482 42 H 6.461751 5.754172 8.247084 14.916440 6.338600 43 H 6.035324 5.191651 7.413517 14.629789 6.057167 44 H 3.283766 3.899721 3.763644 10.633752 4.107086 45 H 2.618459 4.195364 2.695694 8.930882 3.814507 46 H 5.622654 7.074722 2.924651 9.531975 6.711136 47 H 6.651948 7.841410 3.442831 10.486337 7.718226 48 H 5.879906 6.795554 4.132818 11.228179 6.761111 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439257 1.547849 0.000000 14 C 4.696042 2.528894 1.560214 0.000000 15 C 5.866807 3.896903 2.549982 1.529058 0.000000 16 C 5.365699 2.892113 2.503807 1.499648 2.477764 17 C 7.054221 4.644528 4.772230 3.903887 4.682930 18 C 6.703052 4.263532 4.238387 3.656512 4.326014 19 C 10.730345 8.835944 8.881153 8.881423 9.192129 20 C 7.544425 5.242692 5.249810 4.912713 5.438194 21 C 8.531389 6.310021 6.508876 6.131035 6.725128 22 C 9.485477 7.381163 7.567844 7.321311 7.829417 23 C 9.563972 7.548619 7.585018 7.508316 7.869327 24 C 8.698291 6.686745 6.541366 6.558237 6.809069 25 C 7.652497 5.486577 5.287174 5.200072 5.508872 26 C 3.289650 2.527685 1.516853 2.516189 3.004255 27 C 4.022733 3.635863 2.525834 3.555046 3.567966 28 C 4.603245 4.771026 3.793506 4.696185 4.572076 29 C 4.614906 5.106166 4.334264 5.072569 5.081111 30 C 3.982038 4.384016 3.832056 4.406796 4.702390 31 C 3.266210 3.081923 2.546904 3.134060 3.707931 32 H 3.123155 4.454100 5.118978 6.635848 7.563632 33 H 1.077243 2.824362 3.702378 4.709073 5.898143 34 H 4.704711 2.636492 1.919519 2.479503 3.009355 35 H 4.634414 2.753572 2.157478 1.089607 2.153863 36 H 7.918839 5.584727 5.821974 4.936891 5.688604 37 H 8.707681 6.489567 6.815505 6.306822 7.009119 38 H 10.311821 8.253957 8.534815 8.253650 8.805283 39 H 9.001640 7.130953 6.869963 7.025348 7.144867 40 H 7.109960 4.979826 4.552363 4.566397 4.737603 41 H 4.531306 3.894750 2.722406 3.780361 3.654282 42 H 5.438293 6.153170 5.413616 6.115854 6.037359 43 H 4.437390 5.042183 4.676269 5.095390 5.453619 44 H 2.639234 1.086291 2.183264 2.663874 4.134555 45 H 3.272442 1.087349 2.157230 2.846460 4.213118 46 H 6.183648 4.175034 2.772078 2.157870 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818373 4.236240 2.805426 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835223 6.192008 5.722770 10.258214 6.734808 27 C 4.828113 7.187909 6.530271 10.534326 7.363068 28 C 6.071570 8.466905 7.874880 11.877199 8.739267 29 C 6.522919 8.911649 8.507848 12.898823 9.517890 30 C 5.829169 8.135100 7.910538 12.682274 9.047106 31 C 4.500107 6.782045 6.560220 11.426413 7.714704 32 H 7.059220 8.501375 7.732713 10.104634 8.038665 33 H 5.474139 7.182665 7.017637 11.440395 8.010780 34 H 2.470335 4.214152 3.203503 7.088253 3.802753 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934299 37 H 4.825387 2.718478 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677033 4.580277 2.144398 41 H 4.847950 7.102628 6.268683 9.801399 6.920505 42 H 7.580111 9.971410 9.579855 13.921139 10.586343 43 H 6.474607 8.684673 8.601624 13.555061 9.809004 44 H 3.044632 4.662585 4.599626 9.535418 5.744041 45 H 2.631767 3.929860 3.455217 7.854338 4.314547 46 H 2.745175 4.782409 4.140501 8.473157 5.014429 47 H 2.699078 4.526475 4.395784 9.382216 5.560856 48 H 3.427877 5.713606 5.374979 10.150578 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053875 8.999569 7.885029 6.674430 27 C 8.706649 9.618980 9.369377 8.139026 7.046742 28 C 10.083636 11.000464 10.732922 9.484227 8.412831 29 C 10.820405 11.833985 11.694224 10.505084 9.356395 30 C 10.279643 11.387080 11.407665 10.316495 9.085665 31 C 8.923658 10.050484 10.126488 9.084960 7.825984 32 H 8.965985 9.529659 9.243893 8.345769 7.704951 33 H 8.978246 10.028575 10.214728 9.380353 8.252600 34 H 5.149247 6.027626 5.844135 4.703364 3.517856 35 H 6.802476 8.064208 8.377841 7.511494 6.139663 36 H 2.909836 4.235139 5.267317 5.289056 4.294315 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286417 9.087089 8.705355 7.418586 6.423725 42 H 11.894964 12.899883 12.734357 11.525808 10.396834 43 H 10.990525 12.148173 12.253523 11.212313 9.951648 44 H 6.708013 7.877742 8.206660 7.445507 6.197676 45 H 5.310529 6.356036 6.568139 5.796665 4.630892 46 H 6.362750 7.338487 7.212662 6.061770 4.842064 47 H 6.749188 7.894648 8.044731 7.085146 5.784567 48 H 7.780705 8.868342 8.852776 7.736768 6.467222 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138669 5.137693 5.712933 6.259675 6.255234 33 H 3.393866 4.307464 4.737110 4.448478 3.557969 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709681 3.938220 4.876685 4.949829 4.038915 36 H 7.234995 8.256590 9.528854 9.938520 9.113540 37 H 8.326268 9.154260 10.513618 11.135776 10.472817 38 H 10.034508 10.646442 12.028835 12.830296 12.335253 39 H 8.101010 8.172747 9.469631 10.584625 10.536080 40 H 5.845598 6.097624 7.445828 8.444671 8.270151 41 H 2.141703 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862811 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176228 5.237008 4.263444 45 H 3.443758 4.433343 5.668858 6.124761 5.451767 46 H 3.360010 3.611684 4.716568 5.485204 5.324306 47 H 3.995954 4.611063 5.522609 5.912994 5.448145 48 H 2.664150 3.038893 3.795291 4.214898 3.949860 31 32 33 34 35 31 C 0.000000 32 H 5.717633 0.000000 33 H 2.932002 4.152756 0.000000 34 H 4.416204 5.388296 5.246246 0.000000 35 H 2.804265 7.004594 4.399246 3.488745 0.000000 36 H 7.763680 9.348799 8.016739 5.250527 5.199776 37 H 9.098744 9.414862 9.050853 5.696810 6.828836 38 H 10.984108 10.351021 10.832976 7.057642 8.936632 39 H 9.377304 8.349979 9.752804 4.963890 8.038058 40 H 7.067227 7.169626 7.724633 2.690966 5.585009 41 H 3.358322 5.064685 5.006753 3.154350 4.414025 42 H 3.376736 6.943262 5.222248 6.904329 5.947166 43 H 2.129381 6.933952 3.785051 6.532443 4.530476 44 H 2.971960 5.153376 2.541295 3.533731 2.451190 45 H 4.130998 4.682277 3.705199 2.395461 3.255548 46 H 4.353246 7.438484 6.391932 2.552906 3.054030 47 H 4.500956 8.579693 6.691632 3.837265 2.508584 48 H 3.199554 7.595308 5.774900 3.652620 2.478173 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175883 8.844800 10.138248 7.348336 5.422610 42 H 10.993724 12.213779 13.900968 11.566636 9.466189 43 H 9.610356 11.099137 13.062669 11.485651 9.182379 44 H 5.522600 6.719532 8.685190 7.983085 5.777151 45 H 4.826481 5.503193 7.206636 6.318442 4.272190 46 H 5.800028 6.802162 8.358540 6.287371 3.970888 47 H 5.429646 6.936581 8.818303 7.499781 5.133124 48 H 6.718191 8.072402 9.857026 7.990561 5.625165 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517402 0.000000 44 H 4.657637 6.246473 4.715564 0.000000 45 H 4.478332 7.181645 6.118506 1.767084 0.000000 46 H 3.371458 6.436867 6.187889 4.651639 4.331924 47 H 4.720198 6.816433 6.074748 4.766723 4.906395 48 H 3.315824 5.103988 4.705261 4.427653 4.776978 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768917 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389078 0.0704140 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6490343260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6091822467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000048 -0.000018 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000018 0.000005811 0.000002339 2 9 0.000002866 0.000004357 0.000002017 3 9 -0.000002498 -0.000002531 -0.000001518 4 8 -0.000000735 -0.000001640 -0.000000613 5 7 0.000004143 -0.000000801 0.000000209 6 7 0.000005204 -0.000004519 -0.000001981 7 7 0.000007751 -0.000003954 -0.000001502 8 7 -0.000001920 0.000001635 0.000000239 9 7 -0.000003783 -0.000007483 -0.000003475 10 6 0.000005895 -0.000003669 0.000000398 11 6 0.000006245 -0.000000954 0.000000969 12 6 0.000003191 0.000000108 0.000000619 13 6 -0.000000141 0.000001515 0.000000260 14 6 -0.000000997 0.000003125 0.000000956 15 6 -0.000004144 0.000003566 0.000001034 16 6 -0.000000447 0.000002697 0.000001193 17 6 -0.000000325 0.000004141 0.000001538 18 6 -0.000001116 0.000001418 0.000000649 19 6 -0.000002979 -0.000005869 -0.000002432 20 6 -0.000001758 -0.000000187 -0.000000246 21 6 -0.000000821 -0.000000022 -0.000000122 22 6 -0.000001471 -0.000001814 -0.000001009 23 6 -0.000002751 -0.000004029 -0.000001827 24 6 -0.000003596 -0.000004141 -0.000002228 25 6 -0.000002750 -0.000002481 -0.000001282 26 6 0.000000495 0.000000620 0.000000323 27 6 -0.000001110 -0.000000977 -0.000000401 28 6 -0.000001983 -0.000000441 -0.000000111 29 6 0.000000224 0.000000896 0.000000209 30 6 0.000001364 0.000002712 0.000001310 31 6 0.000001354 0.000002770 0.000001115 32 1 0.000006623 -0.000006675 -0.000001786 33 1 0.000007020 0.000001106 0.000001294 34 1 -0.000001431 -0.000000991 -0.000000704 35 1 -0.000000169 0.000004644 0.000001925 36 1 0.000000227 0.000004815 0.000001997 37 1 0.000000173 0.000001598 0.000000650 38 1 -0.000000804 -0.000001698 -0.000000699 39 1 -0.000004390 -0.000005881 -0.000002817 40 1 -0.000003497 -0.000002542 -0.000001395 41 1 -0.000002371 -0.000002159 -0.000001159 42 1 -0.000000180 0.000001035 0.000000414 43 1 0.000002358 0.000004192 0.000001925 44 1 0.000004083 0.000002365 0.000001249 45 1 0.000003172 0.000000107 0.000000389 46 1 -0.000005111 0.000001750 0.000000077 47 1 -0.000005013 0.000005086 0.000001265 48 1 -0.000004114 0.000003389 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007751 RMS 0.000002817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000874 RMS 0.000000133 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= -6.82D-11 DEPred=-4.43D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.53D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00208 0.00256 0.00342 0.00360 0.00675 Eigenvalues --- 0.00852 0.01107 0.01321 0.01678 0.01769 Eigenvalues --- 0.01840 0.01874 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02257 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02546 Eigenvalues --- 0.02570 0.02659 0.03029 0.03793 0.04625 Eigenvalues --- 0.04799 0.04980 0.05369 0.05510 0.05624 Eigenvalues --- 0.05696 0.05973 0.06012 0.06580 0.06918 Eigenvalues --- 0.07510 0.08424 0.08621 0.09610 0.12742 Eigenvalues --- 0.15387 0.15680 0.15880 0.15976 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16048 0.16128 0.16305 0.16435 0.16958 Eigenvalues --- 0.19061 0.19631 0.20405 0.22034 0.22284 Eigenvalues --- 0.22714 0.23030 0.23143 0.23576 0.23963 Eigenvalues --- 0.24138 0.24549 0.24909 0.24992 0.25068 Eigenvalues --- 0.25191 0.25456 0.25811 0.26068 0.26510 Eigenvalues --- 0.29403 0.30023 0.30976 0.31233 0.32366 Eigenvalues --- 0.33583 0.34230 0.34682 0.34943 0.35029 Eigenvalues --- 0.35080 0.35118 0.35332 0.35835 0.35948 Eigenvalues --- 0.35967 0.35997 0.36033 0.36041 0.36207 Eigenvalues --- 0.36396 0.36467 0.36598 0.36943 0.38474 Eigenvalues --- 0.39022 0.40823 0.41343 0.42209 0.42934 Eigenvalues --- 0.43475 0.44013 0.46109 0.46228 0.46835 Eigenvalues --- 0.47200 0.47488 0.47674 0.47878 0.48315 Eigenvalues --- 0.48864 0.49527 0.50132 0.52523 0.52926 Eigenvalues --- 0.53672 0.53844 0.54592 0.56345 0.60162 Eigenvalues --- 0.64813 0.67124 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.54076778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07870779D-03 Quartic linear search produced a step of -0.12810. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 0.00000 -0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 -0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 -0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 -0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 -0.00000 0.00000 0.00000 1.91360 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90081 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 -0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 -0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 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-0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 -0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 -0.00000 0.00000 0.00000 2.04481 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 -0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 -0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 -0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00644 0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07606 0.00000 0.00000 0.00001 0.00001 3.07607 D10 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00818 D11 -3.13726 -0.00000 -0.00000 -0.00001 -0.00001 -3.13727 D12 -3.07201 0.00000 0.00000 0.00001 0.00001 -3.07200 D13 0.08210 0.00000 -0.00000 -0.00001 -0.00001 0.08209 D14 -1.34740 0.00000 -0.00000 0.00004 0.00004 -1.34736 D15 2.79719 0.00000 -0.00000 0.00005 0.00004 2.79723 D16 0.75022 0.00000 -0.00000 0.00005 0.00004 0.75026 D17 1.70798 0.00000 -0.00000 0.00004 0.00004 1.70802 D18 -0.43062 0.00000 -0.00000 0.00004 0.00004 -0.43058 D19 -2.47758 -0.00000 -0.00000 0.00004 0.00004 -2.47754 D20 -0.00286 -0.00000 -0.00000 -0.00002 -0.00003 -0.00289 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00181 0.00000 0.00000 0.00003 0.00003 -0.00178 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 -0.00000 -0.00002 -0.00002 0.00587 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 -0.00000 0.00000 0.00000 -3.13867 D28 0.01063 -0.00000 -0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13837 D30 1.25013 0.00000 -0.00000 0.00002 0.00002 1.25015 D31 -2.92184 -0.00000 -0.00000 0.00002 0.00002 -2.92182 D32 -0.81062 0.00000 -0.00000 0.00002 0.00002 -0.81061 D33 -2.92533 -0.00000 -0.00000 0.00001 0.00001 -2.92531 D34 -0.81412 -0.00000 -0.00000 0.00001 0.00001 -0.81410 D35 1.29710 0.00000 -0.00000 0.00001 0.00001 1.29711 D36 -0.84152 0.00000 -0.00000 0.00001 0.00001 -0.84151 D37 1.26969 -0.00000 -0.00000 0.00001 0.00001 1.26971 D38 -2.90228 0.00000 -0.00000 0.00001 0.00001 -2.90227 D39 -0.98074 0.00000 -0.00000 0.00000 0.00000 -0.98073 D40 1.14419 -0.00000 -0.00000 0.00000 0.00000 1.14419 D41 -3.07582 -0.00000 -0.00000 0.00000 0.00000 -3.07582 D42 -3.08322 0.00000 0.00000 -0.00000 0.00000 -3.08322 D43 -0.95829 0.00000 0.00000 0.00000 0.00000 -0.95829 D44 1.10488 0.00000 0.00000 -0.00000 0.00000 1.10488 D45 1.07364 0.00000 0.00000 0.00000 0.00000 1.07364 D46 -3.08462 -0.00000 0.00000 0.00000 0.00000 -3.08461 D47 -1.02145 -0.00000 0.00000 0.00000 0.00000 -1.02144 D48 0.08550 -0.00000 0.00000 -0.00001 -0.00001 0.08549 D49 -3.06278 0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17401 -0.00000 0.00000 -0.00000 -0.00000 2.17400 D51 -0.97428 -0.00000 -0.00000 0.00000 0.00000 -0.97428 D52 -2.00618 -0.00000 0.00000 -0.00001 -0.00001 -2.00618 D53 1.12873 0.00000 -0.00000 -0.00000 -0.00000 1.12873 D54 1.02059 0.00000 0.00000 0.00001 0.00001 1.02059 D55 3.11467 0.00000 0.00000 0.00001 0.00001 3.11468 D56 -1.07338 0.00000 0.00000 0.00001 0.00001 -1.07337 D57 -1.10459 -0.00000 0.00000 0.00001 0.00001 -1.10458 D58 0.98950 -0.00000 0.00000 0.00001 0.00001 0.98950 D59 3.08463 0.00000 0.00000 0.00001 0.00001 3.08464 D60 3.09658 0.00000 0.00000 0.00001 0.00001 3.09658 D61 -1.09253 0.00000 0.00000 0.00001 0.00001 -1.09252 D62 1.00261 0.00000 0.00000 0.00001 0.00001 1.00262 D63 2.29998 -0.00000 -0.00001 0.00001 0.00000 2.29999 D64 -0.85169 -0.00000 -0.00000 0.00001 0.00001 -0.85168 D65 -1.84296 -0.00000 -0.00001 0.00001 0.00001 -1.84295 D66 1.28856 -0.00000 -0.00000 0.00001 0.00001 1.28857 D67 0.24783 -0.00000 -0.00001 0.00001 0.00001 0.24784 D68 -2.90384 -0.00000 -0.00000 0.00001 0.00001 -2.90383 D69 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D70 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D71 3.11469 0.00000 -0.00000 -0.00000 -0.00000 3.11469 D72 -0.01888 -0.00000 -0.00000 -0.00000 -0.00000 -0.01888 D73 2.95026 -0.00000 -0.00000 -0.00002 -0.00002 2.95024 D74 -0.19017 -0.00000 -0.00000 -0.00002 -0.00002 -0.19018 D75 -0.19976 -0.00000 0.00000 -0.00002 -0.00002 -0.19978 D76 2.94300 -0.00000 -0.00000 -0.00002 -0.00002 2.94299 D77 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D78 -0.01744 -0.00000 0.00000 -0.00000 -0.00000 -0.01744 D79 -0.00490 -0.00000 0.00000 -0.00000 -0.00000 -0.00490 D80 3.12299 -0.00000 0.00000 -0.00000 -0.00000 3.12299 D81 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14056 D82 -0.00588 0.00000 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0.00000 0.00537 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00913 -0.00000 -0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11943 0.00000 -0.00000 0.00000 0.00000 -3.11943 D108 0.00118 0.00000 -0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.377512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103184 6.706985 2 9 0 -1.697891 11.030897 3.033321 3 9 0 2.321178 9.169567 -0.074200 4 8 0 1.177292 8.315282 4.492406 5 7 0 1.079644 11.286684 4.980745 6 7 0 2.365483 11.070314 5.325335 7 7 0 2.158510 13.025113 4.211843 8 7 0 -0.480518 7.326310 6.511778 9 7 0 3.577081 4.015048 12.028576 10 6 0 2.968298 12.140112 4.843953 11 6 0 0.977189 12.448414 4.315630 12 6 0 0.046924 10.313810 5.240874 13 6 0 0.063481 9.133606 4.239533 14 6 0 -1.258149 8.319289 4.395902 15 6 0 -1.262563 7.089624 3.487099 16 6 0 -1.427920 7.895399 5.824342 17 6 0 -2.170535 7.374843 8.072301 18 6 0 -0.877210 7.027834 7.795477 19 6 0 2.820746 4.525176 11.313057 20 6 0 0.069095 6.385300 8.712483 21 6 0 -0.209401 6.270657 10.078578 22 6 0 0.686341 5.659761 10.934056 23 6 0 1.889814 5.153208 10.432548 24 6 0 2.181400 5.264905 9.070382 25 6 0 1.275730 5.875544 8.223218 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171545 1.995042 28 6 0 1.317742 9.627872 0.693660 29 6 0 0.424140 10.533351 0.153400 30 6 0 -0.604212 11.000359 0.960194 31 6 0 -0.697878 10.542423 2.259057 32 1 0 4.029005 12.289453 4.960024 33 1 0 0.037387 12.824342 3.946980 34 1 0 0.991752 7.853988 5.328311 35 1 0 -2.085137 8.975133 4.125339 36 1 0 -2.727366 7.232210 8.982028 37 1 0 -1.127634 6.672378 10.482494 38 1 0 0.464438 5.577813 11.987985 39 1 0 3.110728 4.872422 8.683980 40 1 0 1.494946 5.956789 7.169185 41 1 0 1.937654 8.464624 2.381730 42 1 0 0.534640 10.864783 -0.868135 43 1 0 -1.328730 11.713597 0.596337 44 1 0 -0.907544 10.831529 5.209483 45 1 0 0.199167 9.921056 6.243319 46 1 0 -0.412153 6.452187 3.721644 47 1 0 -2.178103 6.518179 3.627630 48 1 0 -1.197754 7.387461 2.442128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849600 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382642 3.401851 5.619258 3.012846 0.000000 6 N 6.202055 4.665392 5.724490 3.113802 1.348680 7 N 7.487719 4.498626 5.767310 4.819130 2.185702 8 N 2.551100 5.225477 7.390684 2.793611 4.523575 9 N 9.328367 12.568296 13.214520 9.002492 10.430044 10 C 7.364448 5.126603 5.781966 4.237996 2.077032 11 C 6.297011 3.287814 5.641609 4.141747 1.342568 12 C 3.966866 2.903770 5.893347 2.414964 1.442451 13 C 3.993459 2.856062 4.868961 1.405053 2.493537 14 C 2.844648 3.066401 5.789332 2.437356 3.822663 15 C 3.752957 3.991122 5.463718 2.909601 5.033114 16 C 1.731159 4.206426 7.104367 2.955923 4.301203 17 C 1.711866 6.243511 9.474281 4.990793 5.951797 18 C 2.538383 6.275042 8.760624 4.097412 5.467157 19 C 8.171579 11.458468 12.308109 7.974154 9.425901 20 C 3.975438 7.546965 9.488405 4.770952 6.242647 21 C 4.688188 8.631983 10.857551 6.108087 7.267054 22 C 6.059615 9.846586 11.669325 6.984818 8.201150 23 C 6.749029 10.107789 11.256508 6.766955 8.246094 24 C 6.283989 9.205523 9.944310 5.592039 7.362121 25 C 4.971899 7.896526 8.988365 4.458809 6.311302 26 C 5.204131 2.363726 3.615442 2.349641 2.869864 27 C 6.352224 3.613472 2.343371 2.640446 3.661737 28 C 7.503067 4.066514 1.344075 4.021577 4.602982 29 C 7.740954 3.611719 2.347437 4.930927 4.929549 30 C 6.833872 2.344126 3.602732 4.781204 4.368316 31 C 5.531251 1.355772 4.055061 3.669368 3.334830 32 H 8.283952 6.171992 6.163909 4.913753 3.115238 33 H 6.208903 2.657519 5.894317 4.682787 2.125879 34 H 4.138696 4.753305 5.717102 0.972602 3.451367 35 H 2.844896 2.359794 6.090119 3.348669 4.011338 36 H 2.442360 7.132808 10.547816 6.047818 6.851449 37 H 4.410462 8.649396 11.383060 6.625177 7.512200 38 H 6.753029 10.705036 12.721812 8.011592 9.059311 39 H 7.106787 9.642591 9.787470 5.758538 7.679975 40 H 4.915185 7.283278 7.966883 3.581695 5.776637 41 H 6.501270 4.497501 2.583723 2.248423 3.931296 42 H 8.764900 4.498127 2.587626 5.970624 5.889349 43 H 7.269949 2.557588 4.499282 5.745263 5.020513 44 H 3.696839 2.323806 6.411246 3.345481 2.051440 45 H 3.624996 3.890328 6.706617 2.569228 2.057735 46 H 4.223786 4.805361 5.409592 2.567398 5.213747 47 H 3.538299 4.576945 6.401323 3.903344 5.931482 48 H 4.648415 3.724818 4.678749 3.271901 5.180257 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688088 0.000000 9 N 9.807048 12.012282 7.606815 0.000000 10 C 1.318932 1.355930 6.152126 10.863060 0.000000 11 C 2.201369 1.318663 5.760548 11.720522 2.082952 12 C 2.440317 3.587320 3.289156 9.910061 3.468047 13 C 3.198283 4.419699 2.953871 9.960633 4.224021 14 C 4.643564 5.818266 2.463260 10.008179 5.715093 15 C 5.691021 6.889051 3.133097 10.287468 6.726713 16 C 4.971819 6.463481 1.301537 8.865646 6.189141 17 C 6.463573 8.097488 2.300813 7.744380 7.716062 18 C 5.740932 7.617440 1.376349 6.843735 7.045198 19 C 8.882505 11.095707 6.465058 1.159414 9.992913 20 C 6.220572 8.289061 2.455744 5.377781 7.515900 21 C 7.229111 9.254634 3.729607 4.819513 8.482309 22 C 7.971910 10.079873 4.867801 3.501347 9.181047 23 C 7.830838 10.036745 5.070827 2.586423 9.011789 24 C 6.911008 9.155695 4.228671 3.501568 8.108661 25 C 6.047390 8.245409 2.849239 4.820623 7.316353 26 C 3.621245 4.165707 4.409942 11.310340 4.258533 27 C 4.000652 4.543398 5.167412 11.524354 4.469957 28 C 4.962944 4.962434 6.510101 12.848686 5.124511 29 C 5.550320 5.068321 7.178613 13.908599 5.572764 30 C 5.280003 4.722868 6.658380 13.739973 5.398652 31 C 4.366338 4.258647 5.336315 12.503015 4.761842 32 H 2.094531 2.144697 6.883061 10.891944 1.077440 33 H 3.224362 2.147003 6.088905 12.467770 3.140537 34 H 3.497413 5.417413 1.961279 8.143398 4.744702 35 H 5.063377 5.866716 3.314892 10.914408 6.005889 36 H 7.351159 8.954561 3.340556 7.705688 8.582059 37 H 7.624958 9.511942 4.075901 5.620153 8.858099 38 H 8.841518 10.899566 5.825722 3.483163 10.018496 39 H 7.088705 9.347358 4.861798 3.484092 8.221034 40 H 5.505066 7.690734 2.492034 5.631991 6.768378 41 H 3.954424 4.918959 4.919412 10.749330 4.542465 42 H 6.461679 5.754143 8.247087 14.916450 6.338542 43 H 6.035267 5.191609 7.413514 14.629789 6.057112 44 H 3.283770 3.899716 3.763626 10.633735 4.107085 45 H 2.618475 4.195365 2.695691 8.930870 3.814514 46 H 5.622649 7.074741 2.924656 9.531986 6.711148 47 H 6.651939 7.841410 3.442844 10.486357 7.718226 48 H 5.879876 6.795551 4.132822 11.228188 6.761097 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866820 3.896904 2.549984 1.529058 0.000000 16 C 5.365696 2.892111 2.503807 1.499648 2.477765 17 C 7.054209 4.644527 4.772231 3.903887 4.682931 18 C 6.703046 4.263527 4.238386 3.656513 4.326019 19 C 10.730348 8.835937 8.881153 8.881425 9.192139 20 C 7.544421 5.242685 5.249810 4.912715 5.438201 21 C 8.531368 6.310005 6.508870 6.131034 6.725136 22 C 9.485461 7.381148 7.567840 7.321311 7.829426 23 C 9.563974 7.548611 7.585018 7.508318 7.869336 24 C 8.698310 6.686745 6.541371 6.558241 6.809077 25 C 7.652515 5.486579 5.287180 5.200076 5.508879 26 C 3.289670 2.527682 1.516853 2.516191 3.004259 27 C 4.022762 3.635859 2.525834 3.555050 3.567976 28 C 4.603270 4.771021 3.793505 4.696189 4.572087 29 C 4.614919 5.106161 4.334264 5.072572 5.081120 30 C 3.982040 4.384010 3.832055 4.406797 4.702396 31 C 3.266212 3.081919 2.546903 3.134060 3.707934 32 H 3.123155 4.454101 5.118970 6.635845 7.563626 33 H 1.077243 2.824362 3.702404 4.709081 5.898165 34 H 4.704730 2.636488 1.919518 2.479505 3.009361 35 H 4.634407 2.753571 2.157478 1.089607 2.153862 36 H 7.918824 5.584727 5.821975 4.936891 5.688605 37 H 8.707645 6.489545 6.815494 6.306818 7.009126 38 H 10.311794 8.253938 8.534808 8.253649 8.805292 39 H 9.001673 7.130959 6.869972 7.025354 7.144875 40 H 7.109996 4.979838 4.552375 4.566403 4.737608 41 H 4.531341 3.894747 2.722406 3.780366 3.654293 42 H 5.438304 6.153164 5.413616 6.115857 6.037369 43 H 4.437382 5.042177 4.676268 5.095390 5.453624 44 H 2.639225 1.086291 2.183262 2.663867 4.134550 45 H 3.272436 1.087350 2.157231 2.846467 4.213124 46 H 6.183674 4.175038 2.772083 2.157870 1.088363 47 H 6.752547 4.686162 3.498512 2.163459 1.088352 48 H 5.818387 4.236239 2.805424 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598180 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305754 5.195465 4.257322 1.427009 2.791360 24 C 5.521183 4.938354 3.753451 2.446539 2.417687 25 C 4.140549 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192009 5.722771 10.258217 6.734809 27 C 4.828117 7.187913 6.530276 10.534335 7.363075 28 C 6.071574 8.466909 7.874885 11.877210 8.739274 29 C 6.522921 8.911650 8.507850 12.898830 9.517893 30 C 5.829168 8.135097 7.910536 12.682275 9.047104 31 C 4.500105 6.782041 6.560217 11.426411 7.714701 32 H 7.059234 8.501409 7.732748 10.104697 8.038710 33 H 5.474129 7.182634 7.017615 11.440381 8.010760 34 H 2.470338 4.214157 3.203507 7.088257 3.802757 35 H 2.117633 4.259898 4.326774 9.774103 5.691207 36 H 3.478414 1.076108 2.207430 6.598732 2.934298 37 H 4.825384 2.718479 2.721970 4.570560 2.155809 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157536 5.876053 4.619404 2.667717 3.397226 40 H 3.756322 4.032648 2.677033 4.580277 2.144398 41 H 4.847956 7.102636 6.268691 9.801413 6.920516 42 H 7.580113 9.971411 9.579858 13.921147 10.586347 43 H 6.474605 8.684668 8.601620 13.555059 9.809001 44 H 3.044618 4.662569 4.599607 9.535400 5.744022 45 H 2.631775 3.929868 3.455216 7.854326 4.314541 46 H 2.745174 4.782407 4.140503 8.473167 5.014434 47 H 2.699083 4.526481 4.395795 9.382235 5.560871 48 H 3.427878 5.713607 5.374982 10.150586 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053872 8.999571 7.885037 6.674438 27 C 8.706650 9.618983 9.369385 8.139040 7.046756 28 C 10.083637 11.000467 10.732931 9.484242 8.412846 29 C 10.820402 11.833984 11.694230 10.505096 9.356406 30 C 10.279635 11.387073 11.407665 10.316502 9.085672 31 C 8.923648 10.050475 10.126486 9.084964 7.825989 32 H 8.966024 9.529705 9.243952 8.345835 7.705011 33 H 8.978206 10.028539 10.214713 9.380359 8.252606 34 H 5.149247 6.027627 5.844139 4.703372 3.517865 35 H 6.802472 8.064205 8.377841 7.511496 6.139666 36 H 2.909837 4.235138 5.267315 5.289052 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286423 9.087097 8.705368 7.418604 6.423742 42 H 11.894962 12.899883 12.734363 11.525822 10.396847 43 H 10.990514 12.148164 12.253521 11.212318 9.951653 44 H 6.707984 7.877715 8.206641 7.445497 6.197667 45 H 5.310514 6.356020 6.568128 5.796661 4.630892 46 H 6.362756 7.338495 7.212671 6.061778 4.842070 47 H 6.749206 7.894667 8.044749 7.085161 5.784580 48 H 7.780711 8.868348 8.852783 7.736774 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380408 32 H 5.138633 5.137646 5.712865 6.259599 6.255166 33 H 3.393913 4.307524 4.737174 4.448535 3.558013 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938223 4.876687 4.949830 4.038914 36 H 7.234995 8.256594 9.528858 9.938521 9.113537 37 H 8.326258 9.154256 10.513614 11.135767 10.472802 38 H 10.034502 10.646443 12.028835 12.830292 12.335242 39 H 8.101023 8.172766 9.469652 10.584643 10.536093 40 H 5.845612 6.097644 7.445849 8.444689 8.270165 41 H 2.141703 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862811 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668851 6.124755 5.451763 46 H 3.360020 3.611702 4.716587 5.485221 5.324318 47 H 3.995956 4.611070 5.522617 5.912999 5.448146 48 H 2.664151 3.038898 3.795299 4.214907 3.949868 31 32 33 34 35 31 C 0.000000 32 H 5.717583 0.000000 33 H 2.932039 4.152756 0.000000 34 H 4.416203 5.388311 5.246266 0.000000 35 H 2.804264 7.004581 4.399242 3.488747 0.000000 36 H 7.763676 9.348838 8.016702 5.250532 5.199775 37 H 9.098728 9.414889 9.050794 5.696806 6.828829 38 H 10.984096 10.351062 10.832927 7.057641 8.936628 39 H 9.377314 8.350056 9.752826 4.963901 8.038063 40 H 7.067239 7.169692 7.724660 2.690982 5.585015 41 H 3.358322 5.064649 5.006812 3.154354 4.414028 42 H 3.376736 6.943177 5.222305 6.904331 5.947167 43 H 2.129381 6.933881 3.785082 6.532442 4.530474 44 H 2.971961 5.153377 2.541281 3.533723 2.451183 45 H 4.130996 4.682287 3.705187 2.395455 3.255557 46 H 4.353255 7.438491 6.391965 2.552914 3.054030 47 H 4.500955 8.579689 6.691642 3.837275 2.508582 48 H 3.199559 7.595284 5.774931 3.652620 2.478175 36 37 38 39 40 36 H 0.000000 37 H 2.263614 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844802 10.138254 7.348359 5.422633 42 H 10.993724 12.213770 13.900964 11.566656 9.466208 43 H 9.610350 11.099118 13.062655 11.485662 9.182392 44 H 5.522585 6.719496 8.685158 7.983082 5.777152 45 H 4.826491 5.503173 7.206617 6.318443 4.272199 46 H 5.800024 6.802168 8.358549 6.287379 3.970892 47 H 5.429650 6.936600 8.818324 7.499795 5.133133 48 H 6.718192 8.072406 9.857033 7.990566 5.625168 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517402 0.000000 44 H 4.657637 6.246474 4.715565 0.000000 45 H 4.478326 7.181639 6.118503 1.767084 0.000000 46 H 3.371478 6.436885 6.187899 4.651636 4.331929 47 H 4.720208 6.816439 6.074747 4.766715 4.906405 48 H 3.315827 5.103998 4.705269 4.427650 4.776980 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768917 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492606161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094085274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000027 -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 503. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 -0.000000058 0.000005699 0.000002421 2 9 0.000002920 0.000004394 0.000001946 3 9 -0.000002549 -0.000002523 -0.000001473 4 8 -0.000000642 -0.000001783 -0.000000459 5 7 0.000004212 -0.000001057 0.000000078 6 7 0.000004683 -0.000003139 0.000000631 7 7 0.000007225 -0.000002122 0.000001777 8 7 -0.000001778 0.000001374 -0.000000060 9 7 -0.000003708 -0.000007441 -0.000003511 10 6 0.000006387 -0.000005627 -0.000003437 11 6 0.000006671 -0.000002138 -0.000000933 12 6 0.000003346 0.000000343 0.000000694 13 6 -0.000000590 0.000001467 0.000000169 14 6 -0.000000754 0.000003409 0.000000972 15 6 -0.000004159 0.000003596 0.000001084 16 6 -0.000000407 0.000002744 0.000001436 17 6 -0.000000470 0.000004200 0.000001534 18 6 -0.000001058 0.000001657 0.000000605 19 6 -0.000003214 -0.000005869 -0.000002454 20 6 -0.000001744 -0.000000232 -0.000000323 21 6 -0.000000836 -0.000000035 -0.000000006 22 6 -0.000001500 -0.000001856 -0.000001002 23 6 -0.000002578 -0.000004056 -0.000001821 24 6 -0.000003620 -0.000004099 -0.000002176 25 6 -0.000002737 -0.000002486 -0.000001329 26 6 0.000000458 0.000000645 0.000000346 27 6 -0.000001136 -0.000001083 -0.000000298 28 6 -0.000001858 -0.000000450 -0.000000419 29 6 0.000000227 0.000000940 0.000000272 30 6 0.000001248 0.000002748 0.000001473 31 6 0.000001218 0.000002784 0.000000882 32 1 0.000006597 -0.000006688 -0.000001711 33 1 0.000006977 0.000001191 0.000001265 34 1 -0.000001405 -0.000001104 -0.000000755 35 1 -0.000000173 0.000004592 0.000001882 36 1 0.000000191 0.000004818 0.000002004 37 1 0.000000171 0.000001568 0.000000649 38 1 -0.000000813 -0.000001695 -0.000000713 39 1 -0.000004390 -0.000005853 -0.000002829 40 1 -0.000003484 -0.000002507 -0.000001436 41 1 -0.000002359 -0.000002191 -0.000001132 42 1 -0.000000162 0.000001027 0.000000395 43 1 0.000002394 0.000004172 0.000001924 44 1 0.000004166 0.000002407 0.000001369 45 1 0.000003184 -0.000000003 0.000000364 46 1 -0.000005012 0.000001729 0.000000088 47 1 -0.000004979 0.000005128 0.000001318 48 1 -0.000004101 0.000003404 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001262 RMS 0.000000168 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 20 23 DE= 6.41D-11 DEPred=-4.38D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.26D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00161 0.00249 0.00331 0.00347 0.00678 Eigenvalues --- 0.00845 0.01108 0.01319 0.01679 0.01761 Eigenvalues --- 0.01836 0.01877 0.01934 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02240 Eigenvalues --- 0.02252 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02553 Eigenvalues --- 0.02613 0.02721 0.03800 0.04005 0.04646 Eigenvalues --- 0.04836 0.04967 0.05374 0.05507 0.05633 Eigenvalues --- 0.05696 0.05958 0.06013 0.06565 0.06909 Eigenvalues --- 0.07513 0.08512 0.08571 0.09618 0.12746 Eigenvalues --- 0.15485 0.15677 0.15880 0.15976 0.15985 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16051 0.16127 0.16339 0.16563 0.16953 Eigenvalues --- 0.19073 0.19523 0.20552 0.22033 0.22260 Eigenvalues --- 0.22769 0.23027 0.23084 0.23593 0.23974 Eigenvalues --- 0.24113 0.24563 0.24929 0.24992 0.25076 Eigenvalues --- 0.25200 0.25477 0.25813 0.26115 0.26456 Eigenvalues --- 0.29391 0.30033 0.30959 0.31105 0.32538 Eigenvalues --- 0.33527 0.34187 0.34685 0.34949 0.35028 Eigenvalues --- 0.35101 0.35133 0.35341 0.35837 0.35949 Eigenvalues --- 0.35973 0.35996 0.36030 0.36046 0.36217 Eigenvalues --- 0.36395 0.36465 0.36596 0.36934 0.38447 Eigenvalues --- 0.38925 0.40655 0.41264 0.42212 0.42932 Eigenvalues --- 0.43417 0.44136 0.46110 0.46248 0.46850 Eigenvalues --- 0.47247 0.47554 0.47837 0.47926 0.48409 Eigenvalues --- 0.48867 0.49768 0.50205 0.52519 0.53068 Eigenvalues --- 0.53610 0.53917 0.54554 0.56142 0.60150 Eigenvalues --- 0.64784 0.67068 1.28625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.55251185D-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= 1.60840211D-03 Quartic linear search produced a step of -0.79286. Iteration 1 RMS(Cart)= 0.00006832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00001 1.87802 A17 1.88560 0.00000 -0.00000 -0.00001 -0.00001 1.88559 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 -0.00000 -0.00000 -0.00001 1.91359 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92782 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90081 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00001 1.93954 A26 1.91475 0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00001 2.15096 A41 2.14633 -0.00000 -0.00000 -0.00000 -0.00001 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10523 0.00000 -0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 -0.00000 0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 -0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 -0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 -0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 -0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00001 0.00002 0.00003 1.24386 D6 -0.85099 0.00000 0.00001 0.00003 0.00003 -0.85095 D7 -2.93425 0.00000 0.00001 0.00003 0.00004 -2.93422 D8 0.00645 -0.00000 -0.00001 0.00001 0.00000 0.00645 D9 3.07607 -0.00000 -0.00001 0.00000 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-0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.426792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103270 6.707018 2 9 0 -1.697934 11.030875 3.033275 3 9 0 2.321186 9.169560 -0.074188 4 8 0 1.177295 8.315344 4.492428 5 7 0 1.079615 11.286709 4.980767 6 7 0 2.365419 11.070368 5.325507 7 7 0 2.158556 13.025081 4.211845 8 7 0 -0.480522 7.326303 6.511772 9 7 0 3.577082 4.014968 12.028518 10 6 0 2.968281 12.140130 4.844105 11 6 0 0.977226 12.448386 4.315551 12 6 0 0.046873 10.313848 5.240860 13 6 0 0.063464 9.133636 4.239532 14 6 0 -1.258148 8.319288 4.395902 15 6 0 -1.262522 7.089609 3.487119 16 6 0 -1.427917 7.895415 5.824347 17 6 0 -2.170503 7.374924 8.072331 18 6 0 -0.877198 7.027861 7.795484 19 6 0 2.820748 4.525117 11.313012 20 6 0 0.069104 6.385306 8.712478 21 6 0 -0.209373 6.270676 10.078578 22 6 0 0.686367 5.659759 10.934043 23 6 0 1.889819 5.153171 10.432517 24 6 0 2.181385 5.264855 9.070346 25 6 0 1.275718 5.875516 8.223195 26 6 0 0.192769 9.629646 2.811913 27 6 0 1.221347 9.171557 1.995048 28 6 0 1.317738 9.627861 0.693659 29 6 0 0.424123 10.533314 0.153376 30 6 0 -0.604243 11.000317 0.960155 31 6 0 -0.697908 10.542404 2.259026 32 1 0 4.028976 12.289484 4.960275 33 1 0 0.037460 12.824287 3.946782 34 1 0 0.991747 7.854032 5.328322 35 1 0 -2.085150 8.975108 4.125323 36 1 0 -2.727320 7.232325 8.982072 37 1 0 -1.127589 6.672422 10.482508 38 1 0 0.464480 5.577820 11.987976 39 1 0 3.110696 4.872347 8.683930 40 1 0 1.494919 5.956752 7.169157 41 1 0 1.937663 8.464657 2.381754 42 1 0 0.534622 10.864727 -0.868165 43 1 0 -1.328773 11.713534 0.596280 44 1 0 -0.907590 10.831573 5.209431 45 1 0 0.199080 9.921100 6.243313 46 1 0 -0.412104 6.452192 3.721690 47 1 0 -2.178052 6.518148 3.627646 48 1 0 -1.197699 7.387428 2.442144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849578 0.000000 3 F 8.626086 5.410559 0.000000 4 O 4.647007 4.215469 4.784575 0.000000 5 N 5.382566 3.401904 5.619287 3.012810 0.000000 6 N 6.201930 4.665482 5.724660 3.113811 1.348681 7 N 7.487663 4.498710 5.767284 4.819049 2.185702 8 N 2.551100 5.225504 7.390672 2.793619 4.523585 9 N 9.328368 12.568339 13.214484 9.002492 10.430070 10 C 7.364344 5.126706 5.782095 4.237959 2.077033 11 C 6.296980 3.287864 5.641519 4.141660 1.342568 12 C 3.966797 2.903776 5.893355 2.414958 1.442450 13 C 3.993431 2.856063 4.868961 1.405054 2.493534 14 C 2.844652 3.066409 5.789326 2.437358 3.822667 15 C 3.753001 3.991133 5.463705 2.909601 5.033114 16 C 1.731159 4.206436 7.104360 2.955922 4.301187 17 C 1.711866 6.243507 9.474268 4.990776 5.951730 18 C 2.538384 6.275059 8.760610 4.097406 5.467132 19 C 8.171580 11.458509 12.308077 7.974154 9.425922 20 C 3.975439 7.546992 9.488385 4.770949 6.242639 21 C 4.688190 8.632011 10.857528 6.108076 7.267032 22 C 6.059617 9.846620 11.669297 6.984809 8.201141 23 C 6.749030 10.107826 11.256478 6.766955 8.246108 24 C 6.283988 9.205559 9.944283 5.592048 7.362151 25 C 4.971898 7.896557 8.988342 4.458819 6.311324 26 C 5.204112 2.363727 3.615442 2.349641 2.869891 27 C 6.352211 3.613472 2.343371 2.640445 3.661757 28 C 7.503057 4.066513 1.344075 4.021576 4.603018 29 C 7.740944 3.611719 2.347437 4.930926 4.929602 30 C 6.833859 2.344125 3.602732 4.781205 4.368377 31 C 5.531233 1.355772 4.055061 3.669369 3.334884 32 H 8.283828 6.172109 6.164113 4.913732 3.115238 33 H 6.208919 2.657520 5.894119 4.682683 2.125878 34 H 4.138674 4.753310 5.717092 0.972602 3.451345 35 H 2.844895 2.359806 6.090115 3.348671 4.011361 36 H 2.442361 7.132798 10.547802 6.047797 6.851366 37 H 4.410466 8.649421 11.383040 6.625160 7.512160 38 H 6.753032 10.705070 12.721783 8.011578 9.059293 39 H 7.106786 9.642630 9.787441 5.758555 7.680023 40 H 4.915182 7.283307 7.966863 3.581720 5.776675 41 H 6.501258 4.497501 2.583724 2.248421 3.931296 42 H 8.764892 4.498127 2.587625 5.970623 5.889405 43 H 7.269935 2.557586 4.499282 5.745263 5.020581 44 H 3.696802 2.323794 6.411234 3.345482 2.051444 45 H 3.624880 3.890322 6.706636 2.569232 2.057729 46 H 4.223821 4.805373 5.409589 2.567403 5.213736 47 H 3.538371 4.576953 6.401305 3.903347 5.931484 48 H 4.648458 3.724833 4.678726 3.271894 5.180266 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850219 6.688084 0.000000 9 N 9.806995 12.012275 7.606811 0.000000 10 C 1.318932 1.355930 6.152096 10.862996 0.000000 11 C 2.201369 1.318663 5.760568 11.720565 2.082952 12 C 2.440316 3.587320 3.289192 9.910124 3.468046 13 C 3.198323 4.419675 2.953887 9.960651 4.224036 14 C 4.643581 5.818267 2.463256 10.008169 5.715104 15 C 5.691052 6.889038 3.133061 10.287404 6.726729 16 C 4.971776 6.463468 1.301537 8.865643 6.189106 17 C 6.463430 8.097430 2.300813 7.744382 7.715940 18 C 5.740837 7.617409 1.376349 6.843735 7.045115 19 C 8.882447 11.095697 6.465055 1.159414 9.992845 20 C 6.220485 8.289036 2.455743 5.377781 7.515819 21 C 7.228989 9.254601 3.729608 4.819514 8.482198 22 C 7.971799 10.079845 4.867801 3.501349 9.180942 23 C 7.830770 10.036730 5.070824 2.586423 9.011716 24 C 6.910981 9.155690 4.228666 3.501567 8.108620 25 C 6.047357 8.245400 2.849234 4.820622 7.316312 26 C 3.621359 4.165705 4.409951 11.310349 4.258614 27 C 4.000792 4.543368 5.167409 11.524340 4.470048 28 C 4.963112 4.962430 6.510096 12.848667 5.124646 29 C 5.550496 5.068366 7.178614 13.908594 5.572930 30 C 5.280161 4.722945 6.658389 13.739987 5.398812 31 C 4.366466 4.258706 5.336329 12.503037 4.761965 32 H 2.094531 2.144697 6.883014 10.891826 1.077440 33 H 3.224362 2.147003 6.088950 12.467858 3.140536 34 H 3.497399 5.417353 1.961282 8.143402 4.744659 35 H 5.063410 5.866754 3.314895 10.914410 6.005928 36 H 7.350988 8.954489 3.340556 7.705693 8.581911 37 H 7.624808 9.511901 4.075905 5.620154 8.857967 38 H 8.841388 10.899533 5.825722 3.483166 10.018375 39 H 7.088717 9.347363 4.861792 3.484090 8.221023 40 H 5.505078 7.690735 2.492026 5.631990 6.768370 41 H 3.954540 4.918892 4.919402 10.749302 4.542516 42 H 6.461864 5.754198 8.247086 14.916441 6.338721 43 H 6.035421 5.191717 7.413526 14.629812 6.057283 44 H 3.283761 3.899732 3.763694 10.633830 4.107087 45 H 2.618436 4.195367 2.695719 8.930951 3.814492 46 H 5.622669 7.074702 2.924604 9.531897 6.711144 47 H 6.651960 7.841405 3.442805 10.486283 7.718238 48 H 5.879936 6.795545 4.132790 11.228116 6.761139 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696041 2.528893 1.560215 0.000000 15 C 5.866793 3.896902 2.549983 1.529058 0.000000 16 C 5.365698 2.892106 2.503806 1.499648 2.477764 17 C 7.054191 4.644487 4.772213 3.903889 4.682947 18 C 6.703052 4.263534 4.238387 3.656511 4.326003 19 C 10.730388 8.835996 8.881170 8.881416 9.192079 20 C 7.544441 5.242715 5.249818 4.912710 5.438166 21 C 8.531389 6.310025 6.508874 6.131032 6.725110 22 C 9.485489 7.381181 7.567847 7.321307 7.829388 23 C 9.564008 7.548664 7.585033 7.508310 7.869282 24 C 8.698344 6.686810 6.541392 6.558229 6.809012 25 C 7.652542 5.486636 5.287199 5.200065 5.508820 26 C 3.289618 2.527686 1.516853 2.516191 3.004259 27 C 4.022677 3.635864 2.525834 3.555046 3.567968 28 C 4.603196 4.771029 3.793505 4.696185 4.572077 29 C 4.614881 5.106171 4.334264 5.072570 5.081114 30 C 3.982039 4.384020 3.832056 4.406798 4.702396 31 C 3.266212 3.081927 2.546904 3.134062 3.707937 32 H 3.123155 4.454100 5.118997 6.635861 7.563653 33 H 1.077243 2.824364 3.702335 4.709068 5.898117 34 H 4.704679 2.636500 1.919520 2.479495 3.009336 35 H 4.634435 2.753574 2.157479 1.089607 2.153863 36 H 7.918799 5.584675 5.821953 4.936893 5.688629 37 H 8.707662 6.489547 6.815492 6.306822 7.009117 38 H 10.311823 8.253965 8.534813 8.253647 8.805261 39 H 9.001711 7.131036 6.869999 7.025339 7.144798 40 H 7.110020 4.979905 4.552401 4.566388 4.737536 41 H 4.531236 3.894750 2.722406 3.780361 3.654282 42 H 5.438270 6.153174 5.413616 6.115855 6.037363 43 H 4.437411 5.042187 4.676269 5.095392 5.453625 44 H 2.639250 1.086291 2.183264 2.663887 4.134566 45 H 3.272453 1.087349 2.157227 2.846444 4.213102 46 H 6.183627 4.175035 2.772087 2.157869 1.088363 47 H 6.752534 4.686159 3.498511 2.163457 1.088352 48 H 5.818355 4.236238 2.805420 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598182 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015034 2.496365 3.708428 1.398899 22 C 5.964676 4.392369 3.763907 2.446756 2.417185 23 C 6.305752 5.195467 4.257321 1.427009 2.791360 24 C 5.521179 4.938356 3.753451 2.446539 2.417687 25 C 4.140545 3.761307 2.479090 3.709133 1.398285 26 C 3.835223 6.191996 5.722770 10.258225 6.734813 27 C 4.828112 7.187899 6.530267 10.534323 7.363065 28 C 6.071569 8.466897 7.874876 11.877193 8.739263 29 C 6.522919 8.911641 8.507847 12.898827 9.517890 30 C 5.829170 8.135090 7.910540 12.682289 9.047112 31 C 4.500108 6.782033 6.560223 11.426432 7.714714 32 H 7.059188 8.501255 7.732634 10.104577 8.038590 33 H 5.474154 7.182674 7.017668 11.440466 8.010826 34 H 2.470329 4.214137 3.203499 7.088261 3.802754 35 H 2.117634 4.259900 4.326778 9.774106 5.691211 36 H 3.478414 1.076108 2.207430 6.598736 2.934299 37 H 4.825389 2.718481 2.721972 4.570560 2.155810 38 H 6.851477 5.050248 4.634621 2.667539 3.396652 39 H 6.157530 5.876055 4.619403 2.667717 3.397226 40 H 3.756315 4.032648 2.677032 4.580277 2.144398 41 H 4.847949 7.102620 6.268676 9.801388 6.920497 42 H 7.580111 9.971404 9.579854 13.921139 10.586342 43 H 6.474608 8.684663 8.601627 13.555081 9.809014 44 H 3.044648 4.662570 4.599654 9.535492 5.744089 45 H 2.631739 3.929790 3.455205 7.854402 4.314570 46 H 2.745166 4.782413 4.140472 8.473083 5.014380 47 H 2.699086 4.526516 4.395783 9.382166 5.560835 48 H 3.427878 5.713625 5.374966 10.150520 6.475039 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053875 8.999578 7.885047 6.674447 27 C 8.706637 9.618969 9.369373 8.139031 7.046748 28 C 10.083624 11.000452 10.732916 9.484229 8.412835 29 C 10.820399 11.833981 11.694227 10.505093 9.356403 30 C 10.279644 11.387085 11.407678 10.316513 9.085681 31 C 8.923661 10.050491 10.126505 9.084983 7.826005 32 H 8.965862 9.529544 9.243829 8.345758 7.704938 33 H 8.978289 10.028627 10.214793 9.380422 8.252661 34 H 5.149237 6.027620 5.844141 4.703383 3.517877 35 H 6.802481 8.064213 8.377844 7.511494 6.139663 36 H 2.909838 4.235141 5.267318 5.289056 4.294315 37 H 1.080592 2.125983 3.378664 3.863257 3.393441 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286400 9.087071 8.705344 7.418584 6.423726 42 H 11.894958 12.899878 12.734357 11.525814 10.396840 43 H 10.990530 12.148183 12.253540 11.212335 9.951667 44 H 6.708046 7.877788 8.206727 7.445587 6.197751 45 H 5.310527 6.356055 6.568194 5.796746 4.630965 46 H 6.362710 7.338435 7.212593 6.061689 4.841988 47 H 6.749183 7.894630 8.044688 7.085084 5.784512 48 H 7.780685 8.868309 8.852725 7.736704 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817439 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138743 5.137784 5.713061 6.259823 6.255369 33 H 3.393785 4.307353 4.736989 4.448371 3.557892 34 H 3.181742 3.591560 4.973213 5.854982 5.614907 35 H 2.709683 3.938221 4.876684 4.949830 4.038916 36 H 7.234979 8.256579 9.528845 9.938510 9.113527 37 H 8.326257 9.154243 10.513602 11.135766 10.472812 38 H 10.034503 10.646427 12.028820 12.830289 12.335254 39 H 8.101036 8.172759 9.469639 10.584639 10.536105 40 H 5.845624 6.097641 7.445839 8.444686 8.270172 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896828 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862811 3.370984 2.159104 1.079827 44 H 2.898881 4.197652 5.176216 5.236995 4.263431 45 H 3.443760 4.433350 5.668866 6.124768 5.451770 46 H 3.360027 3.611703 4.716588 5.485225 5.324325 47 H 3.995953 4.611060 5.522603 5.912987 5.448140 48 H 2.664147 3.038881 3.795282 4.214898 3.949868 31 32 33 34 35 31 C 0.000000 32 H 5.717733 0.000000 33 H 2.931942 4.152756 0.000000 34 H 4.416204 5.388270 5.246213 0.000000 35 H 2.804268 7.004625 4.399265 3.488741 0.000000 36 H 7.763664 9.348649 8.016745 5.250511 5.199778 37 H 9.098739 9.414702 9.050884 5.696791 6.828843 38 H 10.984112 10.350877 10.833025 7.057631 8.936638 39 H 9.377335 8.350016 9.752882 4.963920 8.038057 40 H 7.067254 7.169666 7.724696 2.691009 5.585006 41 H 3.358322 5.064747 5.006641 3.154343 4.414024 42 H 3.376736 6.943426 5.222142 6.904325 5.947166 43 H 2.129381 6.934094 3.785001 6.532442 4.530477 44 H 2.971948 5.153375 2.541321 3.533747 2.451204 45 H 4.130998 4.682257 3.705222 2.395475 3.255532 46 H 4.353263 7.438499 6.391899 2.552884 3.054031 47 H 4.500953 8.579710 6.691617 3.837254 2.508578 48 H 3.199562 7.595346 5.774859 3.652591 2.478182 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686196 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466011 0.000000 41 H 8.175873 8.844778 10.138225 7.348342 5.422623 42 H 10.993715 12.213769 13.900960 11.566646 9.466200 43 H 9.610342 11.099135 13.062675 11.485679 9.182402 44 H 5.522574 6.719545 8.685227 7.983179 5.777236 45 H 4.826400 5.503158 7.206642 6.318547 4.272288 46 H 5.800039 6.802138 8.358494 6.287278 3.970797 47 H 5.429698 6.936600 8.818295 7.499703 5.133049 48 H 6.718218 8.072398 9.856999 7.990482 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517403 0.000000 44 H 4.657630 6.246459 4.715550 0.000000 45 H 4.478340 7.181653 6.118507 1.767086 0.000000 46 H 3.371475 6.436888 6.187907 4.651651 4.331911 47 H 4.720196 6.816426 6.074742 4.766734 4.906379 48 H 3.315805 5.103988 4.705273 4.427661 4.776963 46 47 48 46 H 0.000000 47 H 1.769680 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389079 0.0704138 0.0657440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6487663211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6089142476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000060 0.000025 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000086 0.000027 -0.000021 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 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 0.000000049 0.000005548 0.000002162 2 9 0.000002937 0.000004299 0.000001907 3 9 -0.000002629 -0.000002476 -0.000001358 4 8 -0.000001200 -0.000001529 -0.000000713 5 7 0.000005053 -0.000001322 -0.000000175 6 7 0.000004417 -0.000003313 0.000000010 7 7 0.000007205 -0.000002099 0.000001280 8 7 -0.000001449 0.000001420 0.000000311 9 7 -0.000003585 -0.000007485 -0.000003280 10 6 0.000006359 -0.000005695 -0.000002934 11 6 0.000006424 -0.000001366 0.000000029 12 6 0.000003212 0.000000491 0.000000796 13 6 0.000000321 0.000000751 0.000000330 14 6 -0.000001169 0.000003268 0.000001057 15 6 -0.000004094 0.000003445 0.000000828 16 6 -0.000000694 0.000003169 0.000001167 17 6 -0.000000349 0.000004030 0.000001535 18 6 -0.000001069 0.000001723 0.000000496 19 6 -0.000003382 -0.000005800 -0.000002797 20 6 -0.000001630 -0.000000292 -0.000000315 21 6 -0.000000859 0.000000028 -0.000000060 22 6 -0.000001284 -0.000001965 -0.000000881 23 6 -0.000002661 -0.000003996 -0.000001846 24 6 -0.000003419 -0.000004235 -0.000001948 25 6 -0.000002966 -0.000002409 -0.000001284 26 6 0.000000155 0.000000879 0.000000332 27 6 -0.000001272 -0.000000844 -0.000000451 28 6 -0.000001496 -0.000000694 -0.000000332 29 6 -0.000000016 0.000001030 0.000000338 30 6 0.000001343 0.000002757 0.000001266 31 6 0.000001416 0.000002614 0.000001232 32 1 0.000006572 -0.000006690 -0.000001741 33 1 0.000006864 0.000000913 0.000001115 34 1 -0.000001286 -0.000001157 -0.000000502 35 1 -0.000000098 0.000004763 0.000001852 36 1 0.000000129 0.000004858 0.000001913 37 1 0.000000166 0.000001584 0.000000605 38 1 -0.000000795 -0.000001698 -0.000000778 39 1 -0.000004469 -0.000005832 -0.000002800 40 1 -0.000003518 -0.000002502 -0.000001437 41 1 -0.000002307 -0.000002276 -0.000001178 42 1 -0.000000195 0.000001058 0.000000377 43 1 0.000002428 0.000004168 0.000001898 44 1 0.000004093 0.000002267 0.000001240 45 1 0.000003033 0.000000288 0.000000494 46 1 -0.000005056 0.000001740 0.000000100 47 1 -0.000005015 0.000005076 0.000001306 48 1 -0.000004218 0.000003510 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007485 RMS 0.000002811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001032 RMS 0.000000124 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= 5.23D-11 DEPred=-2.43D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 3.30D-04 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00187 0.00242 0.00327 0.00353 0.00677 Eigenvalues --- 0.00846 0.01118 0.01315 0.01683 0.01756 Eigenvalues --- 0.01836 0.01891 0.01935 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02241 Eigenvalues --- 0.02249 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02307 0.02314 0.02321 0.02551 Eigenvalues --- 0.02621 0.02660 0.03543 0.03864 0.04646 Eigenvalues --- 0.04810 0.04970 0.05407 0.05495 0.05612 Eigenvalues --- 0.05697 0.05977 0.06049 0.06587 0.07018 Eigenvalues --- 0.07489 0.08396 0.08542 0.09601 0.12750 Eigenvalues --- 0.15415 0.15676 0.15877 0.15948 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16047 0.16084 0.16137 0.16337 0.16955 Eigenvalues --- 0.19083 0.19378 0.20544 0.22038 0.22262 Eigenvalues --- 0.22750 0.23028 0.23056 0.23588 0.23977 Eigenvalues --- 0.24127 0.24554 0.24913 0.24990 0.25078 Eigenvalues --- 0.25203 0.25424 0.25804 0.26148 0.26301 Eigenvalues --- 0.29373 0.30002 0.30718 0.31096 0.32433 Eigenvalues --- 0.33544 0.34315 0.34690 0.34949 0.35021 Eigenvalues --- 0.35083 0.35135 0.35352 0.35837 0.35949 Eigenvalues --- 0.35964 0.35995 0.36028 0.36047 0.36214 Eigenvalues --- 0.36400 0.36466 0.36584 0.36962 0.38522 Eigenvalues --- 0.39017 0.40415 0.41245 0.42216 0.42927 Eigenvalues --- 0.43288 0.43886 0.46105 0.46240 0.46839 Eigenvalues --- 0.47125 0.47415 0.47613 0.47882 0.48309 Eigenvalues --- 0.48853 0.49327 0.50138 0.52620 0.52744 Eigenvalues --- 0.53569 0.53965 0.54539 0.55983 0.60184 Eigenvalues --- 0.64195 0.67290 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.90505290D-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: 0.16730 0.83270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 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2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 -0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00001 1.87802 A17 1.88559 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.893617D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103203 6.706990 2 9 0 -1.697898 11.030896 3.033316 3 9 0 2.321179 9.169575 -0.074201 4 8 0 1.177289 8.315286 4.492403 5 7 0 1.079638 11.286683 4.980749 6 7 0 2.365473 11.070312 5.325356 7 7 0 2.158514 13.025110 4.211858 8 7 0 -0.480521 7.326305 6.511776 9 7 0 3.577082 4.015041 12.028568 10 6 0 2.968298 12.140098 4.843960 11 6 0 0.977193 12.448408 4.315625 12 6 0 0.046915 10.313809 5.240872 13 6 0 0.063476 9.133608 4.239530 14 6 0 -1.258150 8.319283 4.395899 15 6 0 -1.262552 7.089614 3.487103 16 6 0 -1.427919 7.895399 5.824341 17 6 0 -2.170529 7.374863 8.072307 18 6 0 -0.877210 7.027839 7.795478 19 6 0 2.820746 4.525172 11.313052 20 6 0 0.069095 6.385303 8.712483 21 6 0 -0.209400 6.270659 10.078578 22 6 0 0.686342 5.659761 10.934055 23 6 0 1.889814 5.153206 10.432544 24 6 0 2.181398 5.264903 9.070378 25 6 0 1.275729 5.875544 8.223216 26 6 0 0.192781 9.629639 2.811918 27 6 0 1.221348 9.171550 1.995040 28 6 0 1.317740 9.627878 0.693659 29 6 0 0.424138 10.533355 0.153397 30 6 0 -0.604217 11.000360 0.960190 31 6 0 -0.697883 10.542423 2.259053 32 1 0 4.029004 12.289439 4.960041 33 1 0 0.037395 12.824340 3.946970 34 1 0 0.991749 7.853991 5.328308 35 1 0 -2.085142 8.975120 4.125332 36 1 0 -2.727356 7.232240 8.982038 37 1 0 -1.127631 6.672382 10.482496 38 1 0 0.464441 5.577813 11.987984 39 1 0 3.110726 4.872420 8.683975 40 1 0 1.494944 5.956791 7.169182 41 1 0 1.937654 8.464631 2.381729 42 1 0 0.534638 10.864786 -0.868138 43 1 0 -1.328737 11.713596 0.596332 44 1 0 -0.907552 10.831530 5.209477 45 1 0 0.199155 9.921054 6.243317 46 1 0 -0.412150 6.452174 3.721669 47 1 0 -2.178097 6.518175 3.627619 48 1 0 -1.197718 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647022 4.215469 4.784576 0.000000 5 N 5.382622 3.401857 5.619260 3.012842 0.000000 6 N 6.202029 4.665403 5.724506 3.113801 1.348681 7 N 7.487700 4.498641 5.767314 4.819123 2.185702 8 N 2.551100 5.225484 7.390687 2.793614 4.523575 9 N 9.328367 12.568301 13.214520 9.002494 10.430041 10 C 7.364425 5.126612 5.781961 4.237982 2.077032 11 C 6.296997 3.287822 5.641597 4.141737 1.342568 12 C 3.966848 2.903772 5.893347 2.414963 1.442451 13 C 3.993452 2.856062 4.868961 1.405054 2.493536 14 C 2.844649 3.066407 5.789333 2.437353 3.822664 15 C 3.752968 3.991134 5.463721 2.909592 5.033112 16 C 1.731160 4.206429 7.104369 2.955922 4.301197 17 C 1.711866 6.243508 9.474282 4.990791 5.951777 18 C 2.538383 6.275045 8.760626 4.097413 5.467148 19 C 8.171580 11.458474 12.308110 7.974156 9.425897 20 C 3.975438 7.546969 9.488407 4.770954 6.242641 21 C 4.688188 8.631987 10.857553 6.108089 7.267047 22 C 6.059615 9.846591 11.669326 6.984820 8.201145 23 C 6.749029 10.107794 11.256509 6.766958 8.246090 24 C 6.283988 9.205527 9.944311 5.592041 7.362117 25 C 4.971898 7.896529 8.988367 4.458811 6.311297 26 C 5.204126 2.363727 3.615442 2.349641 2.869867 27 C 6.352222 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021577 4.602985 29 C 7.740953 3.611719 2.347437 4.930927 4.929555 30 C 6.833869 2.344125 3.602732 4.781205 4.368323 31 C 5.531246 1.355772 4.055061 3.669369 3.334837 32 H 8.283927 6.172003 6.163912 4.913742 3.115238 33 H 6.208895 2.657527 5.894301 4.682780 2.125879 34 H 4.138691 4.753306 5.717101 0.972602 3.451361 35 H 2.844894 2.359803 6.090119 3.348668 4.011346 36 H 2.442361 7.132802 10.547817 6.047815 6.851425 37 H 4.410463 8.649401 11.383063 6.625180 7.512192 38 H 6.753029 10.705041 12.721813 8.011594 9.059305 39 H 7.106787 9.642595 9.787470 5.758539 7.679972 40 H 4.915184 7.283281 7.966885 3.581697 5.776631 41 H 6.501269 4.497502 2.583723 2.248423 3.931295 42 H 8.764899 4.498127 2.587625 5.970624 5.889355 43 H 7.269945 2.557586 4.499282 5.745263 5.020522 44 H 3.696823 2.323806 6.411244 3.345481 2.051440 45 H 3.624971 3.890330 6.706619 2.569228 2.057734 46 H 4.223783 4.805380 5.409620 2.567399 5.213751 47 H 3.538324 4.576946 6.401318 3.903342 5.931481 48 H 4.648433 3.724838 4.678734 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850243 6.688086 0.000000 9 N 9.807033 12.012270 7.606813 0.000000 10 C 1.318932 1.355930 6.152119 10.863046 0.000000 11 C 2.201369 1.318663 5.760550 11.720520 2.082952 12 C 2.440316 3.587321 3.289159 9.910064 3.468047 13 C 3.198286 4.419699 2.953875 9.960636 4.224015 14 C 4.643564 5.818270 2.463259 10.008177 5.715089 15 C 5.691019 6.889055 3.133088 10.287453 6.726703 16 C 4.971809 6.463477 1.301537 8.865644 6.189131 17 C 6.463544 8.097467 2.300814 7.744381 7.716038 18 C 5.740914 7.617428 1.376349 6.843735 7.045182 19 C 8.882491 11.095695 6.465057 1.159414 9.992899 20 C 6.220554 8.289049 2.455743 5.377781 7.515885 21 C 7.229091 9.254621 3.729608 4.819514 8.482294 22 C 7.971891 10.079860 4.867801 3.501348 9.181032 23 C 7.830822 10.036733 5.070826 2.586423 9.011774 24 C 6.910995 9.155684 4.228669 3.501568 8.108645 25 C 6.047376 8.245398 2.849237 4.820623 7.316338 26 C 3.621257 4.165713 4.409947 11.310342 4.258532 27 C 4.000666 4.543401 5.167416 11.524355 4.469951 28 C 4.962961 4.962441 6.510104 12.848686 5.124509 29 C 5.550339 5.068334 7.178617 13.908600 5.572769 30 C 5.280021 4.722885 6.658384 13.739976 5.398660 31 C 4.366352 4.258661 5.336320 12.503018 4.761848 32 H 2.094532 2.144696 6.883051 10.891922 1.077440 33 H 3.224362 2.147003 6.088912 12.467773 3.140536 34 H 3.497406 5.417404 1.961282 8.143400 4.744687 35 H 5.063384 5.866730 3.314893 10.914408 6.005894 36 H 7.351125 8.954534 3.340556 7.705689 8.582030 37 H 7.624937 9.511929 4.075903 5.620153 8.858084 38 H 8.841498 10.899552 5.825722 3.483164 10.018481 39 H 7.088695 9.347346 4.861795 3.484091 8.221019 40 H 5.505054 7.690724 2.492030 5.631991 6.768362 41 H 3.954434 4.918956 4.919415 10.749330 4.542452 42 H 6.461700 5.754158 8.247091 14.916451 6.338547 43 H 6.035285 5.191630 7.413519 14.629792 6.057124 44 H 3.283769 3.899718 3.763633 10.633741 4.107087 45 H 2.618469 4.195363 2.695691 8.930874 3.814513 46 H 5.622651 7.074750 2.924632 9.531955 6.711144 47 H 6.651939 7.841412 3.442848 10.486359 7.718218 48 H 5.879867 6.795550 4.132809 11.228160 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696048 2.528894 1.560215 0.000000 15 C 5.866820 3.896902 2.549982 1.529057 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477764 17 C 7.054195 4.644512 4.772227 3.903888 4.682936 18 C 6.703041 4.263522 4.238387 3.656513 4.326015 19 C 10.730346 8.835940 8.881157 8.881423 9.192125 20 C 7.544418 5.242684 5.249812 4.912714 5.438192 21 C 8.531366 6.310005 6.508873 6.131034 6.725129 22 C 9.485458 7.381149 7.567843 7.321311 7.829416 23 C 9.563971 7.548613 7.585021 7.508316 7.869323 24 C 8.698305 6.686747 6.541374 6.558238 6.809062 25 C 7.652511 5.486580 5.287182 5.200073 5.508866 26 C 3.289665 2.527683 1.516852 2.516193 3.004263 27 C 4.022751 3.635859 2.525834 3.555051 3.567978 28 C 4.603260 4.771021 3.793505 4.696191 4.572091 29 C 4.614915 5.106163 4.334264 5.072575 5.081128 30 C 3.982041 4.384012 3.832055 4.406801 4.702407 31 C 3.266213 3.081921 2.546903 3.134064 3.707944 32 H 3.123155 4.454101 5.118967 6.635842 7.563617 33 H 1.077243 2.824365 3.702401 4.709088 5.898171 34 H 4.704721 2.636486 1.919518 2.479502 3.009349 35 H 4.634418 2.753577 2.157480 1.089607 2.153862 36 H 7.918807 5.584709 5.821970 4.936892 5.688612 37 H 8.707643 6.489544 6.815497 6.306821 7.009123 38 H 10.311793 8.253939 8.534811 8.253650 8.805284 39 H 9.001668 7.130961 6.869975 7.025350 7.144857 40 H 7.109989 4.979837 4.552377 4.566399 4.737592 41 H 4.531327 3.894747 2.722407 3.780366 3.654291 42 H 5.438301 6.153166 5.413616 6.115861 6.037378 43 H 4.437387 5.042179 4.676268 5.095395 5.453636 44 H 2.639229 1.086291 2.183262 2.663872 4.134554 45 H 3.272438 1.087350 2.157230 2.846464 4.213117 46 H 6.183679 4.175039 2.772092 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818382 4.236233 2.805413 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708428 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722772 10.258219 6.734811 27 C 4.828117 7.187912 6.530278 10.534337 7.363077 28 C 6.071575 8.466909 7.874887 11.877211 8.739276 29 C 6.522923 8.911650 8.507852 12.898833 9.517896 30 C 5.829171 8.135095 7.910538 12.682278 9.047107 31 C 4.500107 6.782038 6.560218 11.426415 7.714704 32 H 7.059222 8.501381 7.732728 10.104676 8.038690 33 H 5.474133 7.182627 7.017617 11.440385 8.010763 34 H 2.470335 4.214154 3.203508 7.088260 3.802759 35 H 2.117633 4.259897 4.326775 9.774103 5.691208 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144398 41 H 4.847957 7.102636 6.268693 9.801414 6.920518 42 H 7.580116 9.971411 9.579860 13.921149 10.586349 43 H 6.474607 8.684665 8.601622 13.555063 9.809003 44 H 3.044619 4.662558 4.599607 9.535407 5.744025 45 H 2.631765 3.929847 3.455208 7.854330 4.314538 46 H 2.745162 4.782395 4.140482 8.473137 5.014408 47 H 2.699092 4.526503 4.395807 9.382238 5.560879 48 H 3.427878 5.713615 5.374976 10.150561 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999573 7.885039 6.674440 27 C 8.706652 9.618985 9.369387 8.139041 7.046757 28 C 10.083639 11.000469 10.732933 9.484243 8.412847 29 C 10.820405 11.833987 11.694232 10.505098 9.356409 30 C 10.279638 11.387077 11.407668 10.316505 9.085675 31 C 8.923651 10.050479 10.126490 9.084967 7.825992 32 H 8.966002 9.529683 9.243930 8.345815 7.704991 33 H 8.978210 10.028543 10.214716 9.380360 8.252607 34 H 5.149249 6.027629 5.844141 4.703374 3.517867 35 H 6.802474 8.064207 8.377842 7.511495 6.139664 36 H 2.909835 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862681 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386426 3.862166 3.383963 2.136463 1.079650 41 H 8.286425 9.087098 8.705369 7.418605 6.423744 42 H 11.894964 12.899885 12.734366 11.525823 10.396849 43 H 10.990517 12.148167 12.253524 11.212321 9.951656 44 H 6.707988 7.877720 8.206646 7.445502 6.197671 45 H 5.310511 6.356020 6.568130 5.796663 4.630892 46 H 6.362731 7.338468 7.212642 6.061748 4.842041 47 H 6.749216 7.894675 8.044753 7.085162 5.784583 48 H 7.780700 8.868333 8.852761 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817439 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380408 32 H 5.138636 5.137646 5.712870 6.259611 6.255180 33 H 3.393906 4.307511 4.737160 4.448525 3.558008 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709683 3.938223 4.876687 4.949833 4.038918 36 H 7.234992 8.256593 9.528857 9.938520 9.113534 37 H 8.326261 9.154259 10.513616 11.135770 10.472806 38 H 10.034504 10.646444 12.028837 12.830295 12.335246 39 H 8.101024 8.172767 9.469653 10.584644 10.536095 40 H 5.845614 6.097645 7.445850 8.444691 8.270167 41 H 2.141703 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237008 4.263445 45 H 3.443757 4.433339 5.668852 6.124757 5.451765 46 H 3.360041 3.611727 4.716616 5.485251 5.324346 47 H 3.995953 4.611066 5.522612 5.912995 5.448143 48 H 2.664145 3.038881 3.795290 4.214911 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932038 4.152756 0.000000 34 H 4.416203 5.388297 5.246261 0.000000 35 H 2.804269 7.004587 4.399258 3.488745 0.000000 36 H 7.763672 9.348804 8.016692 5.250530 5.199776 37 H 9.098732 9.414868 9.050800 5.696809 6.828833 38 H 10.984100 10.351039 10.832933 7.057643 8.936630 39 H 9.377316 8.350035 9.752826 4.963903 8.038060 40 H 7.067240 7.169673 7.724658 2.690984 5.585011 41 H 3.358322 5.064643 5.006798 3.154354 4.414027 42 H 3.376736 6.943191 5.222295 6.904330 5.947169 43 H 2.129381 6.933898 3.785081 6.532442 4.530479 44 H 2.971960 5.153378 2.541288 3.533724 2.451193 45 H 4.130997 4.682285 3.705192 2.395453 3.255559 46 H 4.353278 7.438487 6.391976 2.552903 3.054031 47 H 4.500953 8.579683 6.691645 3.837274 2.508573 48 H 3.199569 7.595265 5.774936 3.652595 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686193 2.449341 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844804 10.138255 7.348359 5.422635 42 H 10.993724 12.213774 13.900967 11.566656 9.466209 43 H 9.610346 11.099122 13.062658 11.485664 9.182393 44 H 5.522571 6.719499 8.685163 7.983087 5.777154 45 H 4.826467 5.503169 7.206616 6.318446 4.272199 46 H 5.800014 6.802146 8.358521 6.287349 3.970864 47 H 5.429676 6.936613 8.818333 7.499793 5.133133 48 H 6.718204 8.072403 9.857020 7.990535 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651640 4.331920 47 H 4.720205 6.816435 6.074744 4.766717 4.906403 48 H 3.315801 5.104003 4.705288 4.427655 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494944311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096423389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000070 -0.000021 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1338 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 60. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975832 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 0.000005715 0.000002245 2 9 0.000002917 0.000004213 0.000002076 3 9 -0.000002808 -0.000002432 -0.000001220 4 8 -0.000000550 -0.000001350 -0.000000755 5 7 0.000004642 -0.000001343 0.000000481 6 7 0.000005147 -0.000004771 -0.000002365 7 7 0.000007755 -0.000004447 -0.000002404 8 7 -0.000001396 0.000001059 0.000000273 9 7 -0.000003506 -0.000007573 -0.000003255 10 6 0.000005512 -0.000002949 0.000001378 11 6 0.000006291 -0.000000433 0.000001199 12 6 0.000003210 0.000000866 0.000000568 13 6 -0.000000197 0.000000663 0.000000508 14 6 -0.000000701 0.000003650 0.000001041 15 6 -0.000004255 0.000003181 0.000000756 16 6 -0.000001363 0.000003169 0.000001304 17 6 -0.000000220 0.000003992 0.000001429 18 6 -0.000001116 0.000001877 0.000000594 19 6 -0.000003597 -0.000005630 -0.000002927 20 6 -0.000001659 -0.000000188 -0.000000324 21 6 -0.000000854 -0.000000048 0.000000059 22 6 -0.000001432 -0.000001847 -0.000000868 23 6 -0.000002469 -0.000004120 -0.000001780 24 6 -0.000003492 -0.000004208 -0.000002061 25 6 -0.000002738 -0.000002463 -0.000001324 26 6 0.000000203 0.000000867 0.000000364 27 6 -0.000001248 -0.000000955 -0.000000405 28 6 -0.000001384 -0.000000598 -0.000000789 29 6 0.000000052 0.000000910 0.000000477 30 6 0.000001289 0.000002760 0.000001385 31 6 0.000001336 0.000002734 0.000000927 32 1 0.000006602 -0.000006858 -0.000001844 33 1 0.000006922 0.000001071 0.000001230 34 1 -0.000001370 -0.000001316 -0.000000513 35 1 -0.000000158 0.000004777 0.000001806 36 1 0.000000138 0.000004873 0.000001895 37 1 0.000000169 0.000001551 0.000000613 38 1 -0.000000816 -0.000001687 -0.000000768 39 1 -0.000004442 -0.000005860 -0.000002827 40 1 -0.000003508 -0.000002561 -0.000001399 41 1 -0.000002328 -0.000002268 -0.000001087 42 1 -0.000000171 0.000001043 0.000000383 43 1 0.000002436 0.000004154 0.000001905 44 1 0.000004110 0.000002322 0.000001443 45 1 0.000003150 0.000000072 0.000000350 46 1 -0.000005027 0.000001784 0.000000072 47 1 -0.000004946 0.000005118 0.000001357 48 1 -0.000004215 0.000003483 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007755 RMS 0.000002830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001445 RMS 0.000000172 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 20 25 DE= -2.77D-11 DEPred=-1.89D-10 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.86D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00245 0.00301 0.00348 0.00687 Eigenvalues --- 0.00848 0.01106 0.01320 0.01678 0.01757 Eigenvalues --- 0.01830 0.01875 0.01941 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02247 0.02256 0.02261 0.02274 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02564 Eigenvalues --- 0.02589 0.02620 0.03808 0.04484 0.04695 Eigenvalues --- 0.04835 0.04986 0.05366 0.05498 0.05630 Eigenvalues --- 0.05696 0.05958 0.05979 0.06563 0.06829 Eigenvalues --- 0.07484 0.08323 0.08580 0.09599 0.12738 Eigenvalues --- 0.15473 0.15688 0.15878 0.15930 0.15981 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16056 0.16114 0.16167 0.16351 0.17034 Eigenvalues --- 0.19094 0.19403 0.20626 0.22037 0.22231 Eigenvalues --- 0.22722 0.23003 0.23030 0.23584 0.23990 Eigenvalues --- 0.24096 0.24565 0.24927 0.24992 0.25089 Eigenvalues --- 0.25201 0.25483 0.25803 0.26083 0.26244 Eigenvalues --- 0.29332 0.30033 0.30585 0.31058 0.32453 Eigenvalues --- 0.33503 0.34260 0.34676 0.34949 0.35019 Eigenvalues --- 0.35079 0.35143 0.35343 0.35837 0.35949 Eigenvalues --- 0.35965 0.35994 0.36025 0.36049 0.36201 Eigenvalues --- 0.36397 0.36465 0.36566 0.36951 0.38465 Eigenvalues --- 0.38916 0.40311 0.41276 0.42229 0.42925 Eigenvalues --- 0.43295 0.44000 0.46111 0.46249 0.46835 Eigenvalues --- 0.47232 0.47555 0.47683 0.47888 0.48313 Eigenvalues --- 0.48859 0.49381 0.50160 0.52594 0.52865 Eigenvalues --- 0.53453 0.53945 0.54526 0.55897 0.60160 Eigenvalues --- 0.64120 0.67160 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.62921577D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86709 0.13291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.850184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103217 6.706997 2 9 0 -1.697904 11.030886 3.033308 3 9 0 2.321190 9.169573 -0.074192 4 8 0 1.177294 8.315297 4.492413 5 7 0 1.079630 11.286694 4.980748 6 7 0 2.365463 11.070333 5.325366 7 7 0 2.158504 13.025116 4.211843 8 7 0 -0.480520 7.326304 6.511776 9 7 0 3.577077 4.015014 12.028555 10 6 0 2.968284 12.140124 4.843977 11 6 0 0.977184 12.448413 4.315613 12 6 0 0.046909 10.313819 5.240871 13 6 0 0.063478 9.133613 4.239534 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262544 7.089614 3.487108 16 6 0 -1.427917 7.895403 5.824343 17 6 0 -2.170523 7.374875 8.072312 18 6 0 -0.877207 7.027843 7.795481 19 6 0 2.820742 4.525150 11.313042 20 6 0 0.069097 6.385301 8.712482 21 6 0 -0.209387 6.270675 10.078581 22 6 0 0.686353 5.659770 10.934055 23 6 0 1.889812 5.153191 10.432537 24 6 0 2.181385 5.264872 9.070368 25 6 0 1.275718 5.875519 8.223209 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995046 28 6 0 1.317748 9.627874 0.693664 29 6 0 0.424142 10.533344 0.153396 30 6 0 -0.604217 11.000348 0.960184 31 6 0 -0.697884 10.542415 2.259049 32 1 0 4.028989 12.289471 4.960066 33 1 0 0.037388 12.824334 3.946942 34 1 0 0.991752 7.853999 5.328316 35 1 0 -2.085139 8.975120 4.125331 36 1 0 -2.727349 7.232255 8.982045 37 1 0 -1.127609 6.672416 10.482504 38 1 0 0.464461 5.577835 11.987987 39 1 0 3.110703 4.872370 8.683960 40 1 0 1.494924 5.956753 7.169172 41 1 0 1.937663 8.464637 2.381740 42 1 0 0.534643 10.864772 -0.868140 43 1 0 -1.328740 11.713578 0.596322 44 1 0 -0.907560 10.831536 5.209470 45 1 0 0.199145 9.921069 6.243318 46 1 0 -0.412138 6.452179 3.721673 47 1 0 -2.178086 6.518171 3.627626 48 1 0 -1.197714 7.387443 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382612 3.401861 5.619261 3.012841 0.000000 6 N 6.202018 4.665409 5.724515 3.113804 1.348681 7 N 7.487691 4.498643 5.767302 4.819117 2.185702 8 N 2.551100 5.225485 7.390683 2.793615 4.523583 9 N 9.328367 12.568307 13.214508 9.002490 10.430060 10 C 7.364413 5.126621 5.781980 4.237988 2.077032 11 C 6.296988 3.287824 5.641589 4.141732 1.342568 12 C 3.966839 2.903772 5.893347 2.414963 1.442451 13 C 3.993448 2.856062 4.868961 1.405054 2.493536 14 C 2.844650 3.066402 5.789333 2.437355 3.822664 15 C 3.752974 3.991127 5.463720 2.909596 5.033113 16 C 1.731159 4.206426 7.104367 2.955922 4.301198 17 C 1.711866 6.243505 9.474279 4.990787 5.951773 18 C 2.538383 6.275044 8.760622 4.097410 5.467151 19 C 8.171579 11.458479 12.308099 7.974152 9.425916 20 C 3.975438 7.546971 9.488400 4.770951 6.242650 21 C 4.688189 8.631985 10.857543 6.108080 7.267044 22 C 6.059616 9.846592 11.669315 6.984812 8.201147 23 C 6.749029 10.107799 11.256499 6.766954 8.246106 24 C 6.283988 9.205536 9.944305 5.592044 7.362146 25 C 4.971897 7.896537 8.988362 4.458816 6.311324 26 C 5.204123 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343371 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021577 4.602986 29 C 7.740951 3.611719 2.347437 4.930927 4.929556 30 C 6.833866 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283914 6.172012 6.163934 4.913748 3.115238 33 H 6.208889 2.657522 5.894281 4.682771 2.125879 34 H 4.138689 4.753307 5.717100 0.972602 3.451366 35 H 2.844896 2.359797 6.090119 3.348669 4.011344 36 H 2.442361 7.132799 10.547814 6.047810 6.851419 37 H 4.410464 8.649394 11.383050 6.625166 7.512176 38 H 6.753031 10.705039 12.721800 8.011583 9.059300 39 H 7.106786 9.642607 9.787466 5.758548 7.680012 40 H 4.915182 7.283292 7.966884 3.581711 5.776673 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020525 44 H 3.696816 2.323804 6.411242 3.345481 2.051440 45 H 3.624958 3.890328 6.706620 2.569231 2.057734 46 H 4.223792 4.805372 5.409613 2.567401 5.213750 47 H 3.538332 4.576941 6.401318 3.903344 5.931481 48 H 4.648437 3.724829 4.678737 3.271883 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807052 12.012297 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863066 0.000000 11 C 2.201369 1.318663 5.760558 11.720543 2.082952 12 C 2.440317 3.587320 3.289168 9.910080 3.468047 13 C 3.198289 4.419694 2.953876 9.960637 4.224022 14 C 4.643567 5.818266 2.463258 10.008174 5.715094 15 C 5.691024 6.889049 3.133082 10.287440 6.726712 16 C 4.971810 6.463477 1.301537 8.865643 6.189133 17 C 6.463536 8.097465 2.300814 7.744381 7.716028 18 C 5.740914 7.617433 1.376349 6.843734 7.045182 19 C 8.882508 11.095720 6.465056 1.159414 9.992917 20 C 6.220561 8.289060 2.455743 5.377781 7.515891 21 C 7.229082 9.254621 3.729607 4.819514 8.482283 22 C 7.971888 10.079866 4.867800 3.501348 9.181027 23 C 7.830837 10.036754 5.070825 2.586423 9.011789 24 C 6.911027 9.155718 4.228668 3.501567 8.108680 25 C 6.047406 8.245429 2.849237 4.820622 7.316370 26 C 3.621263 4.165706 4.409946 11.310341 4.258544 27 C 4.000674 4.543391 5.167413 11.524348 4.469966 28 C 4.962969 4.962430 6.510102 12.848678 5.124527 29 C 5.550348 5.068326 7.178615 13.908595 5.572786 30 C 5.280029 4.722880 6.658383 13.739976 5.398676 31 C 4.366360 4.258657 5.336320 12.503020 4.761861 32 H 2.094531 2.144697 6.883059 10.891943 1.077440 33 H 3.224362 2.147003 6.088919 12.467798 3.140536 34 H 3.497413 5.417405 1.961282 8.143397 4.744696 35 H 5.063385 5.866725 3.314893 10.914407 6.005897 36 H 7.351114 8.954531 3.340556 7.705689 8.582018 37 H 7.624913 9.511915 4.075901 5.620153 8.858056 38 H 8.841485 10.899551 5.825720 3.483164 10.018466 39 H 7.088743 9.347394 4.861796 3.484090 8.221071 40 H 5.505103 7.690767 2.492031 5.631991 6.768413 41 H 3.954441 4.918945 4.919412 10.749319 4.542466 42 H 6.461708 5.754149 8.247089 14.916445 6.338565 43 H 6.035293 5.191627 7.413518 14.629794 6.057138 44 H 3.283768 3.899718 3.763644 10.633761 4.107086 45 H 2.618469 4.195365 2.695703 8.930895 3.814511 46 H 5.622655 7.074742 2.924628 9.531941 6.711151 47 H 6.651943 7.841407 3.442837 10.486338 7.718225 48 H 5.879875 6.795544 4.132805 11.228150 6.761092 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503806 1.499648 2.477764 17 C 7.054193 4.644509 4.772223 3.903888 4.682938 18 C 6.703045 4.263526 4.238386 3.656512 4.326012 19 C 10.730368 8.835955 8.881157 8.881420 9.192113 20 C 7.544429 5.242693 5.249812 4.912712 5.438186 21 C 8.531366 6.310004 6.508867 6.131032 6.725127 22 C 9.485464 7.381152 7.567838 7.321308 7.829411 23 C 9.563990 7.548627 7.585021 7.508313 7.869312 24 C 8.698336 6.686771 6.541380 6.558236 6.809047 25 C 7.652539 5.486603 5.287189 5.200071 5.508852 26 C 3.289659 2.527683 1.516852 2.516192 3.004261 27 C 4.022744 3.635859 2.525834 3.555050 3.567977 28 C 4.603253 4.771021 3.793505 4.696190 4.572089 29 C 4.614909 5.106162 4.334264 5.072573 5.081124 30 C 3.982037 4.384012 3.832055 4.406798 4.702401 31 C 3.266211 3.081920 2.546903 3.134061 3.707938 32 H 3.123155 4.454101 5.118973 6.635846 7.563626 33 H 1.077243 2.824364 3.702393 4.709080 5.898159 34 H 4.704723 2.636492 1.919519 2.479502 3.009349 35 H 4.634414 2.753575 2.157480 1.089607 2.153863 36 H 7.918804 5.584705 5.821966 4.936892 5.688615 37 H 8.707631 6.489532 6.815486 6.306818 7.009125 38 H 10.311792 8.253937 8.534804 8.253647 8.805281 39 H 9.001710 7.130993 6.869985 7.025348 7.144839 40 H 7.110028 4.979871 4.552390 4.566397 4.737573 41 H 4.531319 3.894747 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115858 6.037373 43 H 4.437385 5.042179 4.676268 5.095391 5.453629 44 H 2.639229 1.086291 2.183262 2.663871 4.134553 45 H 3.272439 1.087350 2.157231 2.846464 4.213118 46 H 6.183672 4.175039 2.772090 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818377 4.236234 2.805415 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496365 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835223 6.192003 5.722770 10.258218 6.734810 27 C 4.828116 7.187909 6.530274 10.534330 7.363072 28 C 6.071574 8.466906 7.874883 11.877204 8.739271 29 C 6.522921 8.911647 8.507849 12.898828 9.517892 30 C 5.829168 8.135093 7.910537 12.682278 9.047106 31 C 4.500105 6.782036 6.560217 11.426416 7.714704 32 H 7.059224 8.501370 7.732727 10.104694 8.038694 33 H 5.474132 7.182629 7.017624 11.440408 8.010776 34 H 2.470336 4.214151 3.203505 7.088256 3.802756 35 H 2.117633 4.259898 4.326775 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851476 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032646 2.677032 4.580277 2.144398 41 H 4.847956 7.102633 6.268689 9.801405 6.920511 42 H 7.580114 9.971409 9.579857 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555065 9.809003 44 H 3.044622 4.662559 4.599615 9.535425 5.744037 45 H 2.631766 3.929841 3.455213 7.854349 4.314550 46 H 2.745164 4.782400 4.140481 8.473124 5.014403 47 H 2.699090 4.526504 4.395801 9.382218 5.560867 48 H 3.427878 5.713616 5.374974 10.150551 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618976 9.369381 8.139040 7.046757 28 C 10.083631 11.000460 10.732926 9.484241 8.412846 29 C 10.820398 11.833980 11.694228 10.505098 9.356409 30 C 10.279633 11.387073 11.407668 10.316508 9.085678 31 C 8.923647 10.050476 10.126491 9.084972 7.825997 32 H 8.965988 9.529675 9.243945 8.345850 7.705023 33 H 8.978216 10.028554 10.214737 9.380389 8.252633 34 H 5.149240 6.027621 5.844138 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286414 9.087087 8.705360 7.418601 6.423742 42 H 11.894957 12.899878 12.734361 11.525822 10.396848 43 H 10.990514 12.148165 12.253525 11.212326 9.951660 44 H 6.707992 7.877728 8.206664 7.445527 6.197695 45 H 5.310510 6.356025 6.568148 5.796694 4.630923 46 H 6.362730 7.338463 7.212631 6.061732 4.842026 47 H 6.749211 7.894666 8.044736 7.085138 5.784560 48 H 7.780698 8.868329 8.852752 7.736736 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380408 32 H 5.138648 5.137663 5.712890 6.259630 6.255197 33 H 3.393891 4.307493 4.737140 4.448505 3.557992 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938223 4.876686 4.949831 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326251 9.154247 10.513605 11.135760 10.472798 38 H 10.034497 10.646433 12.028826 12.830286 12.335240 39 H 8.101031 8.172769 9.469653 10.584647 10.536102 40 H 5.845623 6.097651 7.445853 8.444695 8.270173 41 H 2.141703 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862811 3.370984 2.159104 1.079827 44 H 2.898888 4.197659 5.176224 5.237005 4.263442 45 H 3.443757 4.433340 5.668853 6.124757 5.451764 46 H 3.360035 3.611720 4.716607 5.485242 5.324336 47 H 3.995952 4.611067 5.522612 5.912993 5.448139 48 H 2.664145 3.038885 3.795290 4.214907 3.949873 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932023 4.152756 0.000000 34 H 4.416204 5.388305 5.246260 0.000000 35 H 2.804265 7.004589 4.399250 3.488746 0.000000 36 H 7.763669 9.348789 8.016694 5.250525 5.199777 37 H 9.098723 9.414836 9.050795 5.696796 6.828832 38 H 10.984095 10.351020 10.832938 7.057633 8.936630 39 H 9.377325 8.350091 9.752863 4.963910 8.038061 40 H 7.067249 7.169725 7.724691 2.690999 5.585012 41 H 3.358322 5.064658 5.006782 3.154352 4.414028 42 H 3.376736 6.943213 5.222275 6.904330 5.947167 43 H 2.129381 6.933914 3.785067 6.532442 4.530475 44 H 2.971958 5.153377 2.541288 3.533729 2.451190 45 H 4.130996 4.682283 3.705194 2.395461 3.255556 46 H 4.353270 7.438495 6.391963 2.552902 3.054031 47 H 4.500950 8.579690 6.691636 3.837272 2.508575 48 H 3.199563 7.595280 5.774920 3.652598 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942308 2.466011 0.000000 41 H 8.175887 8.844791 10.138241 7.348359 5.422638 42 H 10.993721 12.213764 13.900958 11.566658 9.466212 43 H 9.610344 11.099115 13.062655 11.485672 9.182400 44 H 5.522570 6.719494 8.685166 7.983118 5.777186 45 H 4.826459 5.503155 7.206615 6.318486 4.272242 46 H 5.800020 6.802149 8.358520 6.287328 3.970841 47 H 5.429678 6.936616 8.818328 7.499763 5.133102 48 H 6.718205 8.072404 9.857017 7.990520 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517402 0.000000 44 H 4.657634 6.246470 4.715562 0.000000 45 H 4.478328 7.181641 6.118504 1.767085 0.000000 46 H 3.371494 6.436906 6.187916 4.651640 4.331923 47 H 4.720207 6.816433 6.074739 4.766717 4.906402 48 H 3.315808 5.103998 4.705278 4.427653 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494367495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095846551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000005 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000097 0.000005669 0.000002266 2 9 0.000002886 0.000004381 0.000002005 3 9 -0.000002682 -0.000002465 -0.000001352 4 8 -0.000000782 -0.000001410 -0.000000560 5 7 0.000004647 -0.000001115 0.000000040 6 7 0.000004594 -0.000003434 -0.000000094 7 7 0.000007122 -0.000002502 0.000000797 8 7 -0.000001560 0.000001460 0.000000172 9 7 -0.000003672 -0.000007458 -0.000003381 10 6 0.000006405 -0.000005323 -0.000002317 11 6 0.000006494 -0.000001581 -0.000000277 12 6 0.000003264 0.000000504 0.000000602 13 6 -0.000000270 0.000000926 0.000000247 14 6 -0.000000814 0.000003458 0.000001097 15 6 -0.000004200 0.000003385 0.000000872 16 6 -0.000000888 0.000002949 0.000001220 17 6 -0.000000318 0.000004095 0.000001537 18 6 -0.000001113 0.000001584 0.000000615 19 6 -0.000003175 -0.000005899 -0.000002584 20 6 -0.000001697 -0.000000223 -0.000000299 21 6 -0.000000869 -0.000000045 -0.000000059 22 6 -0.000001520 -0.000001817 -0.000000932 23 6 -0.000002606 -0.000004043 -0.000001847 24 6 -0.000003508 -0.000004167 -0.000002151 25 6 -0.000002800 -0.000002403 -0.000001306 26 6 0.000000392 0.000000719 0.000000299 27 6 -0.000001251 -0.000000936 -0.000000352 28 6 -0.000001550 -0.000000632 -0.000000438 29 6 0.000000087 0.000000959 0.000000320 30 6 0.000001265 0.000002784 0.000001366 31 6 0.000001379 0.000002679 0.000001003 32 1 0.000006646 -0.000006696 -0.000001739 33 1 0.000006990 0.000001053 0.000001288 34 1 -0.000001437 -0.000001153 -0.000000673 35 1 -0.000000105 0.000004690 0.000001859 36 1 0.000000152 0.000004875 0.000001953 37 1 0.000000171 0.000001551 0.000000635 38 1 -0.000000807 -0.000001705 -0.000000718 39 1 -0.000004414 -0.000005851 -0.000002818 40 1 -0.000003495 -0.000002537 -0.000001395 41 1 -0.000002359 -0.000002212 -0.000001156 42 1 -0.000000176 0.000001054 0.000000372 43 1 0.000002419 0.000004172 0.000001906 44 1 0.000004083 0.000002349 0.000001405 45 1 0.000003179 0.000000019 0.000000379 46 1 -0.000005028 0.000001762 0.000000076 47 1 -0.000004974 0.000005088 0.000001339 48 1 -0.000004199 0.000003445 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007458 RMS 0.000002810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000705 RMS 0.000000093 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= -5.41D-11 DEPred=-6.85D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 6.68D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00242 0.00324 0.00339 0.00689 Eigenvalues --- 0.00847 0.01115 0.01325 0.01683 0.01755 Eigenvalues --- 0.01833 0.01883 0.01940 0.02114 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02231 0.02241 Eigenvalues --- 0.02249 0.02256 0.02261 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02564 Eigenvalues --- 0.02620 0.02651 0.03813 0.04600 0.04666 Eigenvalues --- 0.04858 0.04981 0.05423 0.05475 0.05614 Eigenvalues --- 0.05697 0.05962 0.06002 0.06596 0.07080 Eigenvalues --- 0.07507 0.08325 0.08598 0.09610 0.12748 Eigenvalues --- 0.15549 0.15675 0.15851 0.15901 0.15979 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16055 0.16067 0.16134 0.16372 0.17004 Eigenvalues --- 0.19084 0.19395 0.20513 0.22039 0.22265 Eigenvalues --- 0.22774 0.22991 0.23040 0.23583 0.23989 Eigenvalues --- 0.24123 0.24574 0.24938 0.24995 0.25087 Eigenvalues --- 0.25231 0.25463 0.25801 0.26167 0.26374 Eigenvalues --- 0.29405 0.30010 0.30506 0.31094 0.32558 Eigenvalues --- 0.33531 0.34253 0.34696 0.34953 0.35020 Eigenvalues --- 0.35085 0.35151 0.35353 0.35838 0.35949 Eigenvalues --- 0.35967 0.35995 0.36026 0.36053 0.36210 Eigenvalues --- 0.36400 0.36466 0.36572 0.36977 0.38492 Eigenvalues --- 0.38959 0.40217 0.41330 0.42243 0.42923 Eigenvalues --- 0.43228 0.43892 0.46108 0.46251 0.46831 Eigenvalues --- 0.47218 0.47533 0.47634 0.47895 0.48332 Eigenvalues --- 0.48851 0.49372 0.50156 0.52680 0.52758 Eigenvalues --- 0.53525 0.53925 0.54555 0.55925 0.60175 Eigenvalues --- 0.64041 0.67204 1.28639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.87685578D-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= 1.75191231D-03 Quartic linear search produced a step of -0.22377. Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 -0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 0.00000 -0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 -0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 -0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 -0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 -0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 -0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 -0.00000 0.00001 0.00001 1.24384 D6 -0.85098 0.00000 -0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 0.00000 -0.00000 0.00001 0.00001 -2.93424 D8 0.00645 -0.00000 -0.00000 0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 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3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.152990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103227 6.707001 2 9 0 -1.697908 11.030885 3.033300 3 9 0 2.321195 9.169570 -0.074187 4 8 0 1.177295 8.315308 4.492420 5 7 0 1.079623 11.286700 4.980752 6 7 0 2.365453 11.070344 5.325386 7 7 0 2.158502 13.025119 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015003 12.028546 10 6 0 2.968277 12.140132 4.843992 11 6 0 0.977182 12.448413 4.315606 12 6 0 0.046901 10.313825 5.240870 13 6 0 0.063476 9.133618 4.239535 14 6 0 -1.258145 8.319286 4.395901 15 6 0 -1.262535 7.089612 3.487111 16 6 0 -1.427918 7.895404 5.824344 17 6 0 -2.170520 7.374883 8.072316 18 6 0 -0.877206 7.027845 7.795481 19 6 0 2.820743 4.525142 11.313034 20 6 0 0.069097 6.385299 8.712480 21 6 0 -0.209378 6.270687 10.078582 22 6 0 0.686362 5.659780 10.934054 23 6 0 1.889813 5.153185 10.432532 24 6 0 2.181377 5.264851 9.070359 25 6 0 1.275709 5.875501 8.223202 26 6 0 0.192783 9.629641 2.811920 27 6 0 1.221356 9.171552 1.995049 28 6 0 1.317750 9.627871 0.693665 29 6 0 0.424144 10.533339 0.153394 30 6 0 -0.604217 11.000343 0.960179 31 6 0 -0.697886 10.542414 2.259045 32 1 0 4.028981 12.289481 4.960092 33 1 0 0.037389 12.824332 3.946924 34 1 0 0.991749 7.854003 5.328318 35 1 0 -2.085140 8.975116 4.125328 36 1 0 -2.727343 7.232267 8.982050 37 1 0 -1.127592 6.672442 10.482508 38 1 0 0.464477 5.577856 11.987989 39 1 0 3.110687 4.872337 8.683947 40 1 0 1.494908 5.956723 7.169162 41 1 0 1.937665 8.464641 2.381747 42 1 0 0.534646 10.864764 -0.868143 43 1 0 -1.328740 11.713571 0.596313 44 1 0 -0.907568 10.831542 5.209465 45 1 0 0.199134 9.921075 6.243318 46 1 0 -0.412124 6.452184 3.721676 47 1 0 -2.178072 6.518161 3.627634 48 1 0 -1.197710 7.387437 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647016 4.215469 4.784576 0.000000 5 N 5.382602 3.401865 5.619266 3.012836 0.000000 6 N 6.202003 4.665417 5.724535 3.113804 1.348681 7 N 7.487683 4.498648 5.767306 4.819108 2.185702 8 N 2.551100 5.225490 7.390680 2.793615 4.523587 9 N 9.328367 12.568314 13.214497 9.002487 10.430065 10 C 7.364401 5.126628 5.781993 4.237982 2.077032 11 C 6.296982 3.287826 5.641583 4.141722 1.342568 12 C 3.966830 2.903773 5.893349 2.414962 1.442450 13 C 3.993445 2.856062 4.868961 1.405054 2.493536 14 C 2.844651 3.066405 5.789331 2.437356 3.822664 15 C 3.752981 3.991131 5.463716 2.909596 5.033112 16 C 1.731159 4.206430 7.104366 2.955922 4.301197 17 C 1.711866 6.243508 9.474276 4.990784 5.951766 18 C 2.538383 6.275049 8.760618 4.097408 5.467150 19 C 8.171579 11.458486 12.308090 7.974150 9.425920 20 C 3.975438 7.546977 9.488395 4.770948 6.242651 21 C 4.688189 8.631987 10.857534 6.108072 7.267034 22 C 6.059616 9.846594 11.669305 6.984805 8.201140 23 C 6.749029 10.107805 11.256491 6.766952 8.246110 24 C 6.283987 9.205546 9.944300 5.592047 7.362161 25 C 4.971897 7.896547 8.988359 4.458820 6.311340 26 C 5.204122 2.363727 3.615442 2.349641 2.869871 27 C 6.352218 3.613472 2.343372 2.640446 3.661742 28 C 7.503063 4.066513 1.344075 4.021577 4.602991 29 C 7.740951 3.611719 2.347437 4.930927 4.929563 30 C 6.833866 2.344125 3.602732 4.781205 4.368332 31 C 5.531242 1.355772 4.055061 3.669369 3.334845 32 H 8.283900 6.172021 6.163956 4.913744 3.115238 33 H 6.208888 2.657521 5.894267 4.682761 2.125879 34 H 4.138684 4.753307 5.717097 0.972602 3.451367 35 H 2.844897 2.359801 6.090117 3.348670 4.011347 36 H 2.442362 7.132802 10.547811 6.047807 6.851410 37 H 4.410464 8.649392 11.383040 6.625155 7.512157 38 H 6.753031 10.705040 12.721788 8.011573 9.059287 39 H 7.106785 9.642620 9.787463 5.758555 7.680035 40 H 4.915181 7.283306 7.966884 3.581725 5.776699 41 H 6.501265 4.497501 2.583724 2.248422 3.931295 42 H 8.764898 4.498127 2.587625 5.970624 5.889363 43 H 7.269943 2.557587 4.499282 5.745263 5.020531 44 H 3.696809 2.323805 6.411244 3.345481 2.051440 45 H 3.624944 3.890329 6.706622 2.569228 2.057734 46 H 4.223801 4.805372 5.409602 2.567398 5.213744 47 H 3.538341 4.576949 6.401316 3.903342 5.931481 48 H 4.648442 3.724833 4.678736 3.271888 5.180257 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688096 0.000000 9 N 9.807049 12.012299 7.606811 0.000000 10 C 1.318932 1.355930 6.152127 10.863064 0.000000 11 C 2.201369 1.318663 5.760562 11.720550 2.082952 12 C 2.440317 3.587320 3.289174 9.910088 3.468047 13 C 3.198293 4.419692 2.953879 9.960638 4.224022 14 C 4.643568 5.818266 2.463257 10.008171 5.715094 15 C 5.691027 6.889048 3.133075 10.287428 6.726712 16 C 4.971807 6.463476 1.301537 8.865643 6.189130 17 C 6.463521 8.097457 2.300814 7.744381 7.716016 18 C 5.740906 7.617431 1.376349 6.843734 7.045176 19 C 8.882505 11.095722 6.465055 1.159414 9.992914 20 C 6.220555 8.289060 2.455743 5.377780 7.515886 21 C 7.229061 9.254609 3.729606 4.819514 8.482264 22 C 7.971869 10.079855 4.867799 3.501348 9.181010 23 C 7.830833 10.036755 5.070824 2.586423 9.011786 24 C 6.911039 9.155732 4.228668 3.501567 8.108691 25 C 6.047419 8.245443 2.849237 4.820622 7.316382 26 C 3.621275 4.165707 4.409947 11.310340 4.258550 27 C 4.000689 4.543392 5.167411 11.524342 4.469975 28 C 4.962988 4.962435 6.510100 12.848672 5.124540 29 C 5.550366 5.068333 7.178615 13.908591 5.572801 30 C 5.280045 4.722889 6.658385 13.739976 5.398689 31 C 4.366372 4.258663 5.336322 12.503022 4.761871 32 H 2.094531 2.144697 6.883057 10.891935 1.077440 33 H 3.224362 2.147002 6.088926 12.467810 3.140536 34 H 3.497416 5.417403 1.961280 8.143396 4.744695 35 H 5.063388 5.866729 3.314893 10.914407 6.005900 36 H 7.351095 8.954522 3.340556 7.705689 8.582002 37 H 7.624881 9.511893 4.075900 5.620154 8.858026 38 H 8.841459 10.899533 5.825719 3.483165 10.018441 39 H 7.088766 9.347417 4.861796 3.484089 8.221093 40 H 5.505132 7.690792 2.492033 5.631990 6.768439 41 H 3.954454 4.918943 4.919408 10.749311 4.542472 42 H 6.461727 5.754158 8.247088 14.916440 6.338581 43 H 6.035307 5.191637 7.413521 14.629796 6.057152 44 H 3.283767 3.899719 3.763653 10.633772 4.107086 45 H 2.618464 4.195365 2.695709 8.930904 3.814509 46 H 5.622653 7.074734 2.924621 9.531929 6.711144 47 H 6.651944 7.841408 3.442824 10.486318 7.718225 48 H 5.879886 6.795549 4.132801 11.228140 6.761099 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439260 1.547848 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866812 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644504 4.772221 3.903889 4.682939 18 C 6.703047 4.263528 4.238386 3.656511 4.326008 19 C 10.730375 8.835962 8.881158 8.881418 9.192102 20 C 7.544433 5.242698 5.249812 4.912711 5.438179 21 C 8.531361 6.310000 6.508863 6.131030 6.725123 22 C 9.485461 7.381151 7.567835 7.321306 7.829405 23 C 9.563997 7.548634 7.585023 7.508311 7.869303 24 C 8.698352 6.686786 6.541386 6.558234 6.809034 25 C 7.652555 5.486619 5.287196 5.200070 5.508839 26 C 3.289654 2.527684 1.516853 2.516191 3.004261 27 C 4.022737 3.635861 2.525834 3.555049 3.567974 28 C 4.603248 4.771023 3.793505 4.696188 4.572086 29 C 4.614907 5.106164 4.334264 5.072573 5.081123 30 C 3.982037 4.384014 3.832055 4.406799 4.702402 31 C 3.266210 3.081922 2.546904 3.134062 3.707940 32 H 3.123155 4.454101 5.118975 6.635847 7.563627 33 H 1.077243 2.824364 3.702387 4.709080 5.898156 34 H 4.704721 2.636495 1.919519 2.479498 3.009341 35 H 4.634417 2.753575 2.157479 1.089607 2.153863 36 H 7.918800 5.584699 5.821964 4.936893 5.688618 37 H 8.707617 6.489520 6.815478 6.306815 7.009124 38 H 10.311783 8.253931 8.534798 8.253645 8.805277 39 H 9.001732 7.131014 6.869995 7.025347 7.144823 40 H 7.110053 4.979896 4.552404 4.566397 4.737556 41 H 4.531311 3.894748 2.722406 3.780364 3.654287 42 H 5.438293 6.153167 5.413616 6.115858 6.037373 43 H 4.437387 5.042181 4.676268 5.095393 5.453631 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846461 4.213115 46 H 6.183662 4.175036 2.772086 2.157869 1.088363 47 H 6.752542 4.686160 3.498510 2.163458 1.088352 48 H 5.818377 4.236237 2.805419 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734810 27 C 4.828115 7.187907 6.530271 10.534325 7.363069 28 C 6.071573 8.466904 7.874881 11.877198 8.739268 29 C 6.522921 8.911647 8.507849 12.898825 9.517891 30 C 5.829170 8.135094 7.910538 12.682279 9.047107 31 C 4.500107 6.782037 6.560219 11.426419 7.714707 32 H 7.059220 8.501354 7.732717 10.104686 8.038685 33 H 5.474135 7.182633 7.017631 11.440419 8.010785 34 H 2.470332 4.214146 3.203501 7.088256 3.802753 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718483 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144399 41 H 4.847954 7.102629 6.268684 9.801397 6.920506 42 H 7.580114 9.971409 9.579856 13.921139 10.586344 43 H 6.474607 8.684666 8.601623 13.555067 9.809006 44 H 3.044625 4.662558 4.599620 9.535436 5.744045 45 H 2.631763 3.929833 3.455213 7.854359 4.314554 46 H 2.745166 4.782405 4.140479 8.473113 5.014397 47 H 2.699086 4.526503 4.395791 9.382199 5.560853 48 H 3.427878 5.713618 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999572 7.885046 6.674449 27 C 8.706636 9.618969 9.369377 8.139039 7.046757 28 C 10.083624 11.000453 10.732921 9.484239 8.412845 29 C 10.820393 11.833975 11.694226 10.505098 9.356410 30 C 10.279631 11.387071 11.407669 10.316512 9.085682 31 C 8.923646 10.050475 10.126493 9.084978 7.826003 32 H 8.965964 9.529652 9.243937 8.345859 7.705033 33 H 8.978217 10.028557 10.214748 9.380406 8.252651 34 H 5.149234 6.027616 5.844137 4.703381 3.517877 35 H 6.802474 8.064207 8.377842 7.511496 6.139665 36 H 2.909840 4.235141 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286405 9.087077 8.705353 7.418597 6.423739 42 H 11.894953 12.899873 12.734357 11.525822 10.396849 43 H 10.990513 12.148165 12.253528 11.212331 9.951666 44 H 6.707992 7.877731 8.206674 7.445544 6.197713 45 H 5.310505 6.356023 6.568157 5.796712 4.630942 46 H 6.362728 7.338458 7.212621 6.061717 4.842012 47 H 6.749203 7.894655 8.044718 7.085114 5.784536 48 H 7.780696 8.868324 8.852745 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817439 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138658 5.137677 5.712910 6.259651 6.255214 33 H 3.393881 4.307481 4.737127 4.448494 3.557983 34 H 3.181744 3.591564 4.973217 5.854985 5.614908 35 H 2.709682 3.938222 4.876686 4.949831 4.038916 36 H 7.234987 8.256587 9.528852 9.938517 9.113533 37 H 8.326244 9.154237 10.513596 11.135754 10.472793 38 H 10.034491 10.646424 12.028817 12.830279 12.335236 39 H 8.101038 8.172771 9.469654 10.584649 10.536108 40 H 5.845632 6.097655 7.445856 8.444700 8.270181 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197660 5.176226 5.237007 4.263443 45 H 3.443757 4.433340 5.668855 6.124759 5.451766 46 H 3.360030 3.611711 4.716599 5.485235 5.324332 47 H 3.995954 4.611065 5.522612 5.912996 5.448145 48 H 2.664148 3.038887 3.795292 4.214908 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717619 0.000000 33 H 2.932016 4.152755 0.000000 34 H 4.416204 5.388305 5.246258 0.000000 35 H 2.804267 7.004593 4.399253 3.488742 0.000000 36 H 7.763670 9.348769 8.016697 5.250520 5.199779 37 H 9.098719 9.414800 9.050790 5.696786 6.828832 38 H 10.984092 10.350987 10.832938 7.057625 8.936630 39 H 9.377333 8.350114 9.752886 4.963919 8.038062 40 H 7.067260 7.169752 7.724716 2.691013 5.585013 41 H 3.358322 5.064669 5.006769 3.154349 4.414026 42 H 3.376736 6.943235 5.222264 6.904328 5.947168 43 H 2.129381 6.933932 3.785061 6.532442 4.530477 44 H 2.971960 5.153376 2.541293 3.533732 2.451193 45 H 4.130998 4.682280 3.705198 2.395464 3.255554 46 H 4.353267 7.438489 6.391953 2.552891 3.054031 47 H 4.500955 8.579690 6.691637 3.837260 2.508578 48 H 3.199566 7.595290 5.774918 3.652595 2.478182 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175883 8.844779 10.138229 7.348358 5.422641 42 H 10.993722 12.213758 13.900951 11.566659 9.466216 43 H 9.610347 11.099112 13.062653 11.485679 9.182409 44 H 5.522568 6.719487 8.685165 7.983140 5.777210 45 H 4.826449 5.503140 7.206608 6.318510 4.272271 46 H 5.800027 6.802151 8.358517 6.287309 3.970820 47 H 5.429680 6.936614 8.818320 7.499735 5.133071 48 H 6.718208 8.072403 9.857014 7.990508 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940923 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478328 7.181643 6.118505 1.767085 0.000000 46 H 3.371483 6.436899 6.187913 4.651640 4.331918 47 H 4.720202 6.816436 6.074747 4.766720 4.906397 48 H 3.315809 5.104000 4.705281 4.427656 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389084 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493028188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094507291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000003 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3088 784. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000021 0.000005648 0.000002246 2 9 0.000002937 0.000004277 0.000002002 3 9 -0.000002717 -0.000002444 -0.000001291 4 8 -0.000001029 -0.000001487 -0.000000675 5 7 0.000004624 -0.000001191 0.000000086 6 7 0.000004741 -0.000003707 -0.000000777 7 7 0.000007403 -0.000003003 -0.000000062 8 7 -0.000001448 0.000001321 0.000000348 9 7 -0.000003658 -0.000007461 -0.000003327 10 6 0.000006233 -0.000004829 -0.000001351 11 6 0.000006506 -0.000000971 0.000000326 12 6 0.000003130 0.000000475 0.000000618 13 6 0.000000154 0.000000866 0.000000316 14 6 -0.000001127 0.000003172 0.000001014 15 6 -0.000004079 0.000003394 0.000000808 16 6 -0.000000757 0.000003168 0.000001146 17 6 -0.000000196 0.000004118 0.000001506 18 6 -0.000001154 0.000001636 0.000000584 19 6 -0.000003108 -0.000005968 -0.000002593 20 6 -0.000001656 -0.000000221 -0.000000331 21 6 -0.000000901 -0.000000061 -0.000000170 22 6 -0.000001462 -0.000001851 -0.000000858 23 6 -0.000002714 -0.000003975 -0.000001883 24 6 -0.000003425 -0.000004207 -0.000002138 25 6 -0.000002938 -0.000002284 -0.000001249 26 6 0.000000155 0.000000829 0.000000372 27 6 -0.000001225 -0.000000892 -0.000000504 28 6 -0.000001435 -0.000000689 -0.000000458 29 6 -0.000000062 0.000001012 0.000000398 30 6 0.000001388 0.000002730 0.000001226 31 6 0.000001375 0.000002718 0.000001173 32 1 0.000006582 -0.000006715 -0.000001778 33 1 0.000006866 0.000000933 0.000001221 34 1 -0.000001297 -0.000001143 -0.000000584 35 1 -0.000000133 0.000004777 0.000001852 36 1 0.000000141 0.000004866 0.000001881 37 1 0.000000168 0.000001548 0.000000632 38 1 -0.000000788 -0.000001719 -0.000000745 39 1 -0.000004428 -0.000005851 -0.000002798 40 1 -0.000003513 -0.000002523 -0.000001402 41 1 -0.000002295 -0.000002286 -0.000001151 42 1 -0.000000190 0.000001048 0.000000396 43 1 0.000002429 0.000004163 0.000001909 44 1 0.000004074 0.000002348 0.000001383 45 1 0.000003140 0.000000093 0.000000444 46 1 -0.000005086 0.000001753 0.000000095 47 1 -0.000005034 0.000005078 0.000001313 48 1 -0.000004215 0.000003510 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002802 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 0.000000041 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -7.28D-12 DEPred=-2.15D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 5.40D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00241 0.00328 0.00363 0.00683 Eigenvalues --- 0.00847 0.01120 0.01320 0.01682 0.01763 Eigenvalues --- 0.01831 0.01885 0.01940 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02242 Eigenvalues --- 0.02249 0.02256 0.02261 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02562 Eigenvalues --- 0.02630 0.02665 0.03826 0.04557 0.04679 Eigenvalues --- 0.04821 0.04971 0.05392 0.05473 0.05611 Eigenvalues --- 0.05697 0.05974 0.06038 0.06604 0.06975 Eigenvalues --- 0.07513 0.08299 0.08556 0.09618 0.12746 Eigenvalues --- 0.15460 0.15677 0.15782 0.15901 0.15979 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16027 0.16061 0.16134 0.16356 0.16988 Eigenvalues --- 0.19088 0.19368 0.20581 0.22042 0.22254 Eigenvalues --- 0.22749 0.23002 0.23052 0.23582 0.23984 Eigenvalues --- 0.24164 0.24573 0.24933 0.24992 0.25097 Eigenvalues --- 0.25229 0.25484 0.25816 0.26182 0.26326 Eigenvalues --- 0.29398 0.30019 0.30485 0.31127 0.32581 Eigenvalues --- 0.33556 0.34291 0.34706 0.34950 0.35020 Eigenvalues --- 0.35082 0.35141 0.35342 0.35838 0.35949 Eigenvalues --- 0.35969 0.35994 0.36028 0.36056 0.36211 Eigenvalues --- 0.36399 0.36473 0.36584 0.36999 0.38511 Eigenvalues --- 0.39047 0.40299 0.41305 0.42254 0.42920 Eigenvalues --- 0.43265 0.43938 0.46111 0.46272 0.46829 Eigenvalues --- 0.47200 0.47495 0.47613 0.47898 0.48321 Eigenvalues --- 0.48851 0.49372 0.50160 0.52688 0.52771 Eigenvalues --- 0.53550 0.53964 0.54527 0.55934 0.60165 Eigenvalues --- 0.64002 0.67265 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.92419063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64005782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53994 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.303450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902605 8.103174 6.706979 2 9 0 -1.697878 11.030909 3.033341 3 9 0 2.321163 9.169571 -0.074212 4 8 0 1.177290 8.315260 4.492392 5 7 0 1.079658 11.286671 4.980739 6 7 0 2.365507 11.070286 5.325281 7 7 0 2.158506 13.025113 4.211843 8 7 0 -0.480522 7.326308 6.511779 9 7 0 3.577083 4.015082 12.028594 10 6 0 2.968312 12.140088 4.843895 11 6 0 0.977186 12.448414 4.315651 12 6 0 0.046942 10.313794 5.240879 13 6 0 0.063484 9.133597 4.239530 14 6 0 -1.258149 8.319286 4.395901 15 6 0 -1.262569 7.089621 3.487098 16 6 0 -1.427921 7.895395 5.824340 17 6 0 -2.170544 7.374832 8.072296 18 6 0 -0.877217 7.027827 7.795476 19 6 0 2.820746 4.525203 11.313073 20 6 0 0.069088 6.385299 8.712486 21 6 0 -0.209427 6.270625 10.078574 22 6 0 0.686316 5.659737 10.934056 23 6 0 1.889812 5.153225 10.432559 24 6 0 2.181416 5.264952 9.070400 25 6 0 1.275745 5.875582 8.223232 26 6 0 0.192786 9.629636 2.811921 27 6 0 1.221343 9.171541 1.995034 28 6 0 1.317734 9.627879 0.693656 29 6 0 0.424138 10.533370 0.153407 30 6 0 -0.604207 11.000380 0.960208 31 6 0 -0.697872 10.542433 2.259068 32 1 0 4.029025 12.289421 4.959932 33 1 0 0.037374 12.824361 3.947046 34 1 0 0.991751 7.853968 5.328299 35 1 0 -2.085136 8.975133 4.125339 36 1 0 -2.727377 7.232198 8.982021 37 1 0 -1.127678 6.672313 10.482483 38 1 0 0.464398 5.577764 11.987980 39 1 0 3.110762 4.872502 8.684007 40 1 0 1.494977 5.956851 7.169203 41 1 0 1.937644 8.464612 2.381714 42 1 0 0.534637 10.864809 -0.868126 43 1 0 -1.328721 11.713627 0.596360 44 1 0 -0.907526 10.831514 5.209504 45 1 0 0.199199 9.921034 6.243319 46 1 0 -0.412172 6.452172 3.721656 47 1 0 -2.178119 6.518190 3.627616 48 1 0 -1.197739 7.387456 2.442128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849600 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647033 4.215468 4.784577 0.000000 5 N 5.382655 3.401835 5.619251 3.012855 0.000000 6 N 6.202084 4.665366 5.724440 3.113796 1.348681 7 N 7.487725 4.498602 5.767316 4.819150 2.185702 8 N 2.551100 5.225472 7.390693 2.793616 4.523574 9 N 9.328368 12.568279 13.214538 9.002493 10.430024 10 C 7.364470 5.126570 5.781916 4.237997 2.077032 11 C 6.297011 3.287798 5.641630 4.141768 1.342568 12 C 3.966878 2.903769 5.893346 2.414965 1.442451 13 C 3.993464 2.856061 4.868962 1.405054 2.493537 14 C 2.844648 3.066403 5.789333 2.437353 3.822663 15 C 3.752950 3.991132 5.463723 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301205 17 C 1.711866 6.243507 9.474287 4.990802 5.951808 18 C 2.538384 6.275036 8.760634 4.097420 5.467162 19 C 8.171580 11.458453 12.308128 7.974156 9.425884 20 C 3.975438 7.546956 9.488418 4.770959 6.242646 21 C 4.688187 8.631981 10.857571 6.108105 7.267076 22 C 6.059614 9.846582 11.669346 6.984833 8.201164 23 C 6.749030 10.107775 11.256525 6.766959 8.246081 24 C 6.283990 9.205502 9.944321 5.592030 7.362085 25 C 4.971900 7.896505 8.988373 4.458799 6.311268 26 C 5.204133 2.363726 3.615442 2.349641 2.869856 27 C 6.352226 3.613472 2.343372 2.640446 3.661732 28 C 7.503068 4.066513 1.344076 4.021578 4.602971 29 C 7.740955 3.611719 2.347437 4.930927 4.929533 30 C 6.833872 2.344126 3.602732 4.781205 4.368298 31 C 5.531252 1.355772 4.055061 3.669369 3.334815 32 H 8.283980 6.171955 6.163835 4.913750 3.115238 33 H 6.208890 2.657523 5.894378 4.682819 2.125880 34 H 4.138704 4.753303 5.717104 0.972602 3.451373 35 H 2.844896 2.359797 6.090116 3.348668 4.011338 36 H 2.442360 7.132803 10.547822 6.047827 6.851462 37 H 4.410460 8.649405 11.383085 6.625205 7.512245 38 H 6.753027 10.705036 12.721837 8.011613 9.059337 39 H 7.106789 9.642563 9.787475 5.758518 7.679918 40 H 4.915188 7.283251 7.966883 3.581667 5.776577 41 H 6.501274 4.497501 2.583724 2.248424 3.931296 42 H 8.764900 4.498128 2.587626 5.970624 5.889332 43 H 7.269948 2.557587 4.499282 5.745263 5.020493 44 H 3.696838 2.323812 6.411252 3.345481 2.051439 45 H 3.625022 3.890332 6.706611 2.569225 2.057737 46 H 4.223768 4.805377 5.409621 2.567396 5.213754 47 H 3.538294 4.576945 6.401320 3.903340 5.931480 48 H 4.648416 3.724838 4.678736 3.271875 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688090 0.000000 9 N 9.807050 12.012269 7.606814 0.000000 10 C 1.318932 1.355930 6.152135 10.863067 0.000000 11 C 2.201369 1.318663 5.760544 11.720497 2.082952 12 C 2.440317 3.587320 3.289146 9.910033 3.468047 13 C 3.198270 4.419704 2.953870 9.960627 4.224011 14 C 4.643558 5.818266 2.463261 10.008180 5.715085 15 C 5.691005 6.889054 3.133099 10.287477 6.726698 16 C 4.971830 6.463483 1.301537 8.865645 6.189148 17 C 6.463608 8.097496 2.300813 7.744381 7.716092 18 C 5.740958 7.617446 1.376349 6.843736 7.045221 19 C 8.882511 11.095697 6.465058 1.159414 9.992923 20 C 6.220594 8.289064 2.455744 5.377782 7.515922 21 C 7.229165 9.254661 3.729610 4.819514 8.482364 22 C 7.971956 10.079894 4.867803 3.501348 9.181096 23 C 7.830849 10.036739 5.070827 2.586423 9.011803 24 C 6.910984 9.155664 4.228669 3.501568 8.108639 25 C 6.047367 8.245381 2.849237 4.820623 7.316334 26 C 3.621211 4.165705 4.409944 11.310338 4.258501 27 C 4.000611 4.543405 5.167418 11.524362 4.469919 28 C 4.962894 4.962433 6.510108 12.848695 5.124459 29 C 5.550268 5.068305 7.178618 13.908602 5.572705 30 C 5.279957 4.722844 6.658381 13.739969 5.398597 31 C 4.366301 4.258629 5.336315 12.503007 4.761800 32 H 2.094531 2.144697 6.883076 10.891965 1.077440 33 H 3.224362 2.147002 6.088896 12.467732 3.140536 34 H 3.497416 5.417429 1.961285 8.143399 4.744709 35 H 5.063373 5.866713 3.314891 10.914406 6.005880 36 H 7.351200 8.954569 3.340556 7.705690 8.582095 37 H 7.625040 9.511992 4.075906 5.620153 8.858181 38 H 8.841582 10.899601 5.825724 3.483165 10.018564 39 H 7.088650 9.347305 4.861795 3.484091 8.220982 40 H 5.505005 7.690681 2.492030 5.631990 6.768322 41 H 3.954389 4.918976 4.919421 10.749343 4.542437 42 H 6.461625 5.754125 8.247092 14.916455 6.338477 43 H 6.035222 5.191576 7.413514 14.629780 6.057055 44 H 3.283773 3.899712 3.763605 10.633695 4.107086 45 H 2.618485 4.195364 2.695681 8.930833 3.814521 46 H 5.622641 7.074760 2.924649 9.531988 6.711146 47 H 6.651930 7.841408 3.442860 10.486388 7.718213 48 H 5.879841 6.795546 4.132820 11.228186 6.761063 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439282 1.547849 0.000000 14 C 4.696048 2.528895 1.560214 0.000000 15 C 5.866828 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503808 1.499649 2.477764 17 C 7.054206 4.644530 4.772235 3.903888 4.682927 18 C 6.703041 4.263521 4.238388 3.656514 4.326019 19 C 10.730326 8.835911 8.881148 8.881426 9.192148 20 C 7.544412 5.242672 5.249810 4.912715 5.438203 21 C 8.531378 6.310011 6.508880 6.131037 6.725133 22 C 9.485464 7.381146 7.567846 7.321313 7.829426 23 C 9.563955 7.548589 7.585014 7.508319 7.869343 24 C 8.698272 6.686704 6.541357 6.558240 6.809090 25 C 7.652480 5.486539 5.287165 5.200075 5.508892 26 C 3.289681 2.527682 1.516852 2.516191 3.004263 27 C 4.022782 3.635858 2.525835 3.555050 3.567978 28 C 4.603286 4.771019 3.793505 4.696190 4.572093 29 C 4.614926 5.106159 4.334264 5.072574 5.081130 30 C 3.982036 4.384009 3.832055 4.406800 4.702408 31 C 3.266209 3.081918 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118957 6.635835 7.563605 33 H 1.077243 2.824366 3.702427 4.709092 5.898190 34 H 4.704743 2.636485 1.919518 2.479504 3.009353 35 H 4.634406 2.753579 2.157479 1.089607 2.153862 36 H 7.918820 5.584732 5.821979 4.936891 5.688600 37 H 8.707675 6.489571 6.815515 6.306824 7.009119 38 H 10.311809 8.253946 8.534820 8.253653 8.805289 39 H 9.001618 7.130903 6.869949 7.025351 7.144893 40 H 7.109941 4.979778 4.552348 4.566400 4.737629 41 H 4.531366 3.894747 2.722407 3.780365 3.654290 42 H 5.438309 6.153162 5.413615 6.115860 6.037381 43 H 4.437370 5.042175 4.676267 5.095393 5.453638 44 H 2.639220 1.086291 2.183262 2.663865 4.134550 45 H 3.272433 1.087350 2.157231 2.846474 4.213125 46 H 6.183694 4.175039 2.772090 2.157870 1.088363 47 H 6.752548 4.686162 3.498510 2.163458 1.088352 48 H 5.818393 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684325 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015030 2.496364 3.708427 1.398899 22 C 5.964676 4.392365 3.763906 2.446755 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192011 5.722773 10.258216 6.734811 27 C 4.828119 7.187918 6.530283 10.534344 7.363083 28 C 6.071576 8.466913 7.874892 11.877220 8.739283 29 C 6.522923 8.911652 8.507854 12.898835 9.517898 30 C 5.829169 8.135096 7.910537 12.682272 9.047104 31 C 4.500105 6.782041 6.560216 11.426405 7.714699 32 H 7.059244 8.501449 7.732780 10.104722 8.038744 33 H 5.474124 7.182614 7.017599 11.440347 8.010739 34 H 2.470342 4.214167 3.203516 7.088259 3.802764 35 H 2.117633 4.259897 4.326774 9.774102 5.691206 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718474 2.721971 4.570559 2.155810 38 H 6.851477 5.050243 4.634620 2.667538 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032653 2.677034 4.580277 2.144399 41 H 4.847960 7.102644 6.268702 9.801428 6.920528 42 H 7.580116 9.971413 9.579862 13.921153 10.586352 43 H 6.474605 8.684665 8.601619 13.555052 9.808998 44 H 3.044607 4.662557 4.599587 9.535362 5.743995 45 H 2.631782 3.929883 3.455215 7.854292 4.314526 46 H 2.745164 4.782389 4.140490 8.473168 5.014426 47 H 2.699090 4.526485 4.395808 9.382264 5.560890 48 H 3.427878 5.713607 5.374980 10.150585 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015546 9.053880 8.999571 7.885028 6.674429 27 C 8.706666 9.618999 9.369394 8.139040 7.046755 28 C 10.083653 11.000483 10.732941 9.484245 8.412848 29 C 10.820414 11.833995 11.694235 10.505095 9.356404 30 C 10.279641 11.387078 11.407663 10.316493 9.085664 31 C 8.923654 10.050479 10.126482 9.084952 7.825977 32 H 8.966096 9.529773 9.243980 8.345822 7.704999 33 H 8.978196 10.028523 10.214682 9.380316 8.252567 34 H 5.149264 6.027641 5.844142 4.703363 3.517855 35 H 6.802474 8.064206 8.377840 7.511493 6.139663 36 H 2.909831 4.235135 5.267316 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286444 9.087118 8.705382 7.418609 6.423747 42 H 11.894974 12.899895 12.734370 11.525822 10.396846 43 H 10.990517 12.148165 12.253515 11.212306 9.951642 44 H 6.707973 7.877697 8.206606 7.445448 6.197620 45 H 5.310522 6.356017 6.568098 5.796608 4.630841 46 H 6.362741 7.338484 7.212670 6.061786 4.842076 47 H 6.749214 7.894681 8.044777 7.085199 5.784617 48 H 7.780706 8.868344 8.852782 7.736776 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138593 5.137594 5.712794 6.259522 6.255099 33 H 3.393955 4.307577 4.737231 4.448587 3.558052 34 H 3.181745 3.591569 4.973222 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234998 8.256599 9.528861 9.938522 9.113535 37 H 8.326277 9.154279 10.513635 11.135785 10.472817 38 H 10.034515 10.646463 12.028855 12.830307 12.335251 39 H 8.101006 8.172759 9.469649 10.584635 10.536078 40 H 5.845593 6.097634 7.445842 8.444680 8.270149 41 H 2.141703 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443754 4.433333 5.668846 6.124752 5.451762 46 H 3.360040 3.611726 4.716616 5.485253 5.324347 47 H 3.995953 4.611067 5.522614 5.912998 5.448145 48 H 2.664146 3.038883 3.795293 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717533 0.000000 33 H 2.932073 4.152755 0.000000 34 H 4.416203 5.388318 5.246285 0.000000 35 H 2.804265 7.004571 4.399249 3.488747 0.000000 36 H 7.763675 9.348886 8.016677 5.250543 5.199775 37 H 9.098742 9.414991 9.050800 5.696833 6.828834 38 H 10.984104 10.351152 10.832919 7.057660 8.936630 39 H 9.377294 8.350007 9.752772 4.963881 8.038058 40 H 7.067218 7.169638 7.724609 2.690951 5.585010 41 H 3.358322 5.064608 5.006866 3.154356 4.414025 42 H 3.376736 6.943093 5.222355 6.904332 5.947166 43 H 2.129381 6.933812 3.785108 6.532442 4.530475 44 H 2.971968 5.153379 2.541274 3.533716 2.451189 45 H 4.130996 4.682297 3.705181 2.395447 3.255573 46 H 4.353278 7.438483 6.392002 2.552907 3.054030 47 H 4.500954 8.579674 6.691654 3.837277 2.508574 48 H 3.199572 7.595239 5.774965 3.652599 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.263601 0.000000 38 H 4.686188 2.449340 0.000000 39 H 6.304033 4.943501 4.291489 0.000000 40 H 4.768762 4.285793 4.942308 2.466009 0.000000 41 H 8.175899 8.844829 10.138279 7.348357 5.422626 42 H 10.993725 12.213788 13.900980 11.566650 9.466201 43 H 9.610346 11.099130 13.062660 11.485644 9.182374 44 H 5.522574 6.719503 8.685148 7.983021 5.777091 45 H 4.826508 5.503208 7.206626 6.318372 4.272124 46 H 5.800005 6.802146 8.358533 6.287395 3.970912 47 H 5.429654 6.936596 8.818332 7.499842 5.133183 48 H 6.718192 8.072400 9.857027 7.990571 5.625175 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657641 6.246481 4.715572 0.000000 45 H 4.478320 7.181635 6.118502 1.767085 0.000000 46 H 3.371497 6.436918 6.187927 4.651635 4.331924 47 H 4.720205 6.816439 6.074747 4.766711 4.906413 48 H 3.315801 5.104007 4.705291 4.427655 4.776977 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497766690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099245645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000019 -0.000025 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2917 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3379 1021. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 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 0.000000158 0.000005709 0.000002227 2 9 0.000002873 0.000004337 0.000002054 3 9 -0.000002818 -0.000002404 -0.000001244 4 8 -0.000000950 -0.000001426 -0.000000554 5 7 0.000004422 -0.000001352 0.000000295 6 7 0.000004631 -0.000003755 -0.000000907 7 7 0.000007448 -0.000003232 -0.000000380 8 7 -0.000001503 0.000001279 0.000000188 9 7 -0.000003669 -0.000007475 -0.000003391 10 6 0.000006240 -0.000004483 -0.000000960 11 6 0.000006520 -0.000001093 0.000000207 12 6 0.000003268 0.000000700 0.000000605 13 6 -0.000000005 0.000000952 0.000000332 14 6 -0.000000904 0.000003317 0.000001106 15 6 -0.000004150 0.000003334 0.000000833 16 6 -0.000001036 0.000003094 0.000001148 17 6 -0.000000255 0.000004100 0.000001605 18 6 -0.000001135 0.000001668 0.000000507 19 6 -0.000003177 -0.000005919 -0.000002569 20 6 -0.000001643 -0.000000205 -0.000000265 21 6 -0.000000823 -0.000000075 -0.000000051 22 6 -0.000001480 -0.000001791 -0.000000911 23 6 -0.000002682 -0.000003994 -0.000001867 24 6 -0.000003544 -0.000004196 -0.000002183 25 6 -0.000002809 -0.000002419 -0.000001275 26 6 0.000000259 0.000000788 0.000000262 27 6 -0.000001347 -0.000000876 -0.000000352 28 6 -0.000001342 -0.000000713 -0.000000653 29 6 -0.000000002 0.000000983 0.000000412 30 6 0.000001274 0.000002748 0.000001368 31 6 0.000001539 0.000002552 0.000001033 32 1 0.000006615 -0.000006733 -0.000001761 33 1 0.000006913 0.000000968 0.000001205 34 1 -0.000001379 -0.000001106 -0.000000721 35 1 -0.000000091 0.000004736 0.000001855 36 1 0.000000135 0.000004848 0.000001937 37 1 0.000000170 0.000001611 0.000000638 38 1 -0.000000769 -0.000001690 -0.000000742 39 1 -0.000004423 -0.000005893 -0.000002806 40 1 -0.000003528 -0.000002567 -0.000001386 41 1 -0.000002317 -0.000002234 -0.000001120 42 1 -0.000000169 0.000001045 0.000000372 43 1 0.000002409 0.000004178 0.000001889 44 1 0.000004163 0.000002347 0.000001448 45 1 0.000003172 0.000000006 0.000000336 46 1 -0.000005065 0.000001772 0.000000067 47 1 -0.000004989 0.000005091 0.000001348 48 1 -0.000004207 0.000003469 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000063 Search for a local minimum. Step number 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 20 28 DE= -2.50D-11 DEPred=-4.30D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 2.11D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00240 0.00290 0.00350 0.00696 Eigenvalues --- 0.00844 0.01112 0.01317 0.01680 0.01751 Eigenvalues --- 0.01827 0.01877 0.01942 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02249 0.02256 0.02262 0.02275 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02567 Eigenvalues --- 0.02624 0.02640 0.03818 0.04515 0.04693 Eigenvalues --- 0.04839 0.04980 0.05385 0.05466 0.05612 Eigenvalues --- 0.05696 0.05964 0.05986 0.06579 0.06878 Eigenvalues --- 0.07489 0.08301 0.08573 0.09610 0.12729 Eigenvalues --- 0.15479 0.15701 0.15753 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16051 0.16062 0.16132 0.16365 0.17028 Eigenvalues --- 0.19091 0.19391 0.20574 0.22043 0.22248 Eigenvalues --- 0.22744 0.22935 0.23055 0.23588 0.23995 Eigenvalues --- 0.24124 0.24574 0.24936 0.24993 0.25093 Eigenvalues --- 0.25225 0.25525 0.25814 0.26157 0.26279 Eigenvalues --- 0.29382 0.30051 0.30421 0.31114 0.32599 Eigenvalues --- 0.33533 0.34190 0.34692 0.34952 0.35019 Eigenvalues --- 0.35078 0.35150 0.35339 0.35837 0.35949 Eigenvalues --- 0.35972 0.35994 0.36027 0.36060 0.36199 Eigenvalues --- 0.36398 0.36468 0.36555 0.36985 0.38505 Eigenvalues --- 0.39028 0.40203 0.41294 0.42255 0.42917 Eigenvalues --- 0.43216 0.43896 0.46108 0.46249 0.46838 Eigenvalues --- 0.47233 0.47586 0.47658 0.47906 0.48332 Eigenvalues --- 0.48854 0.49376 0.50166 0.52593 0.52767 Eigenvalues --- 0.53472 0.53987 0.54550 0.55890 0.60162 Eigenvalues --- 0.63935 0.67297 1.28604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.47219665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42198 0.57802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53994 -0.00000 -0.00000 0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 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-3.14050 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.681434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103207 6.706992 2 9 0 -1.697896 11.030894 3.033318 3 9 0 2.321181 9.169573 -0.074199 4 8 0 1.177293 8.315287 4.492406 5 7 0 1.079638 11.286687 4.980747 6 7 0 2.365475 11.070318 5.325343 7 7 0 2.158504 13.025114 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015036 12.028566 10 6 0 2.968292 12.140111 4.843952 11 6 0 0.977185 12.448412 4.315624 12 6 0 0.046918 10.313810 5.240874 13 6 0 0.063479 9.133609 4.239532 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262549 7.089614 3.487105 16 6 0 -1.427919 7.895400 5.824342 17 6 0 -2.170529 7.374865 8.072308 18 6 0 -0.877211 7.027839 7.795479 19 6 0 2.820744 4.525168 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209400 6.270660 10.078579 22 6 0 0.686342 5.659761 10.934055 23 6 0 1.889812 5.153202 10.432544 24 6 0 2.181394 5.264896 9.070377 25 6 0 1.275725 5.875538 8.223215 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221350 9.171548 1.995042 28 6 0 1.317742 9.627876 0.693661 29 6 0 0.424140 10.533354 0.153399 30 6 0 -0.604214 11.000359 0.960192 31 6 0 -0.697881 10.542422 2.259054 32 1 0 4.029000 12.289454 4.960026 33 1 0 0.037384 12.824343 3.946975 34 1 0 0.991751 7.853988 5.328309 35 1 0 -2.085139 8.975121 4.125332 36 1 0 -2.727356 7.232243 8.982040 37 1 0 -1.127630 6.672385 10.482497 38 1 0 0.464442 5.577815 11.987985 39 1 0 3.110720 4.872410 8.683973 40 1 0 1.494939 5.956782 7.169181 41 1 0 1.937656 8.464630 2.381731 42 1 0 0.534641 10.864785 -0.868136 43 1 0 -1.328734 11.713595 0.596334 44 1 0 -0.907550 10.831528 5.209483 45 1 0 0.199162 9.921055 6.243318 46 1 0 -0.412147 6.452174 3.721673 47 1 0 -2.178094 6.518175 3.627622 48 1 0 -1.197714 7.387442 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382622 3.401852 5.619259 3.012844 0.000000 6 N 6.202035 4.665396 5.724496 3.113801 1.348681 7 N 7.487698 4.498629 5.767308 4.819125 2.185702 8 N 2.551100 5.225482 7.390687 2.793616 4.523581 9 N 9.328367 12.568298 13.214517 9.002491 10.430047 10 C 7.364428 5.126604 5.781959 4.237988 2.077032 11 C 6.296992 3.287814 5.641600 4.141741 1.342568 12 C 3.966848 2.903771 5.893348 2.414963 1.442451 13 C 3.993452 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437355 3.822663 15 C 3.752969 3.991133 5.463720 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955924 4.301200 17 C 1.711866 6.243505 9.474282 4.990792 5.951780 18 C 2.538383 6.275043 8.760626 4.097414 5.467153 19 C 8.171580 11.458471 12.308108 7.974153 9.425904 20 C 3.975438 7.546967 9.488406 4.770954 6.242647 21 C 4.688188 8.631984 10.857552 6.108088 7.267051 22 C 6.059615 9.846589 11.669325 6.984818 8.201150 23 C 6.749029 10.107792 11.256507 6.766956 8.246096 24 C 6.283988 9.205526 9.944310 5.592040 7.362126 25 C 4.971898 7.896528 8.988366 4.458811 6.311306 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021577 4.602983 29 C 7.740952 3.611719 2.347437 4.930927 4.929551 30 C 6.833867 2.344125 3.602732 4.781205 4.368318 31 C 5.531245 1.355772 4.055061 3.669369 3.334833 32 H 8.283931 6.171994 6.163905 4.913746 3.115238 33 H 6.208887 2.657522 5.894311 4.682785 2.125880 34 H 4.138693 4.753305 5.717100 0.972602 3.451368 35 H 2.844896 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132800 10.547816 6.047816 6.851428 37 H 4.410463 8.649397 11.383061 6.625178 7.512195 38 H 6.753029 10.705038 12.721811 8.011592 9.059308 39 H 7.106787 9.642594 9.787470 5.758539 7.679982 40 H 4.915184 7.283280 7.966885 3.581699 5.776643 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889350 43 H 7.269943 2.557587 4.499282 5.745263 5.020516 44 H 3.696818 2.323808 6.411247 3.345481 2.051440 45 H 3.624975 3.890330 6.706617 2.569226 2.057735 46 H 4.223784 4.805378 5.409620 2.567400 5.213751 47 H 3.538325 4.576944 6.401317 3.903343 5.931481 48 H 4.648435 3.724839 4.678733 3.271876 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688093 0.000000 9 N 9.807048 12.012285 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863064 0.000000 11 C 2.201369 1.318663 5.760554 11.720527 2.082952 12 C 2.440317 3.587320 3.289161 9.910064 3.468047 13 C 3.198284 4.419696 2.953876 9.960634 4.224017 14 C 4.643564 5.818266 2.463258 10.008175 5.715090 15 C 5.691018 6.889051 3.133085 10.287448 6.726706 16 C 4.971815 6.463478 1.301537 8.865644 6.189137 17 C 6.463554 8.097470 2.300814 7.744381 7.716044 18 C 5.740926 7.617435 1.376349 6.843735 7.045192 19 C 8.882506 11.095710 6.465057 1.159414 9.992916 20 C 6.220569 8.289059 2.455743 5.377781 7.515899 21 C 7.229104 9.254631 3.729607 4.819514 8.482305 22 C 7.971905 10.079871 4.867801 3.501349 9.181045 23 C 7.830837 10.036747 5.070825 2.586423 9.011791 24 C 6.911012 9.155700 4.228668 3.501567 8.108665 25 C 6.047393 8.245413 2.849236 4.820622 7.316357 26 C 3.621249 4.165706 4.409946 11.310340 4.258529 27 C 4.000657 4.543396 5.167415 11.524352 4.469950 28 C 4.962949 4.962432 6.510104 12.848683 5.124505 29 C 5.550326 5.068321 7.178617 13.908597 5.572761 30 C 5.280009 4.722870 6.658384 13.739973 5.398651 31 C 4.366343 4.258649 5.336319 12.503016 4.761841 32 H 2.094531 2.144697 6.883064 10.891946 1.077440 33 H 3.224362 2.147002 6.088914 12.467777 3.140536 34 H 3.497414 5.417412 1.961283 8.143398 4.744699 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351135 8.954538 3.340556 7.705690 8.582036 37 H 7.624948 9.511936 4.075903 5.620154 8.858092 38 H 8.841511 10.899562 5.825721 3.483165 10.018493 39 H 7.088713 9.347365 4.861795 3.484090 8.221042 40 H 5.505073 7.690740 2.492031 5.631990 6.768384 41 H 3.954427 4.918954 4.919415 10.749326 4.542456 42 H 6.461686 5.754143 8.247091 14.916448 6.338538 43 H 6.035273 5.191612 7.413518 14.629790 6.057112 44 H 3.283769 3.899717 3.763631 10.633738 4.107086 45 H 2.618472 4.195365 2.695696 8.930873 3.814514 46 H 5.622651 7.074749 2.924629 9.531949 6.711148 47 H 6.651939 7.841407 3.442843 10.486353 7.718220 48 H 5.879864 6.795545 4.132807 11.228155 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477764 17 C 7.054194 4.644512 4.772226 3.903888 4.682935 18 C 6.703043 4.263524 4.238387 3.656512 4.326013 19 C 10.730353 8.835939 8.881154 8.881421 9.192121 20 C 7.544423 5.242685 5.249811 4.912713 5.438189 21 C 8.531368 6.310004 6.508871 6.131033 6.725127 22 C 9.485462 7.381148 7.567841 7.321309 7.829413 23 C 9.563978 7.548614 7.585019 7.508314 7.869319 24 C 8.698315 6.686749 6.541373 6.558236 6.809057 25 C 7.652520 5.486583 5.287182 5.200072 5.508861 26 C 3.289664 2.527683 1.516853 2.516192 3.004263 27 C 4.022754 3.635860 2.525835 3.555050 3.567977 28 C 4.603262 4.771021 3.793505 4.696189 4.572090 29 C 4.614913 5.106162 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118967 6.635842 7.563618 33 H 1.077243 2.824366 3.702404 4.709085 5.898171 34 H 4.704728 2.636490 1.919518 2.479501 3.009346 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918805 5.584709 5.821969 4.936893 5.688612 37 H 8.707643 6.489542 6.815495 6.306820 7.009122 38 H 10.311795 8.253937 8.534809 8.253648 8.805281 39 H 9.001680 7.130964 6.869974 7.025348 7.144852 40 H 7.110001 4.979842 4.552378 4.566398 4.737586 41 H 4.531332 3.894747 2.722406 3.780365 3.654290 42 H 5.438298 6.153165 5.413616 6.115859 6.037378 43 H 4.437379 5.042179 4.676268 5.095393 5.453636 44 H 2.639227 1.086291 2.183262 2.663870 4.134553 45 H 3.272438 1.087350 2.157230 2.846466 4.213118 46 H 6.183679 4.175039 2.772091 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258217 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466908 7.874887 11.877209 8.739275 29 C 6.522922 8.911648 8.507851 12.898830 9.517894 30 C 5.829170 8.135094 7.910537 12.682276 9.047106 31 C 4.500106 6.782037 6.560217 11.426413 7.714703 32 H 7.059229 8.501390 7.732741 10.104699 8.038707 33 H 5.474130 7.182623 7.017616 11.440388 8.010764 34 H 2.470337 4.214155 3.203509 7.088258 3.802759 35 H 2.117633 4.259898 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847957 7.102636 6.268693 9.801412 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474606 8.684664 8.601621 13.555061 9.809002 44 H 3.044616 4.662554 4.599604 9.535403 5.744022 45 H 2.631770 3.929851 3.455211 7.854329 4.314540 46 H 2.745161 4.782394 4.140479 8.473131 5.014404 47 H 2.699091 4.526501 4.395804 9.382232 5.560874 48 H 3.427878 5.713615 5.374974 10.150556 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053872 8.999572 7.885038 6.674440 27 C 8.706651 9.618983 9.369385 8.139040 7.046757 28 C 10.083638 11.000467 10.732931 9.484243 8.412847 29 C 10.820403 11.833985 11.694231 10.505097 9.356408 30 C 10.279636 11.387075 11.407667 10.316504 9.085674 31 C 8.923650 10.050477 10.126488 9.084966 7.825991 32 H 8.966018 9.529701 9.243952 8.345839 7.705014 33 H 8.978209 10.028543 10.214720 9.380366 8.252613 34 H 5.149248 6.027628 5.844140 4.703373 3.517867 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418603 6.423743 42 H 11.894963 12.899883 12.734364 11.525822 10.396848 43 H 10.990515 12.148165 12.253522 11.212320 9.951655 44 H 6.707983 7.877715 8.206643 7.445500 6.197670 45 H 5.310512 6.356020 6.568130 5.796665 4.630895 46 H 6.362728 7.338464 7.212637 6.061742 4.842035 47 H 6.749212 7.894671 8.044748 7.085156 5.784577 48 H 7.780698 8.868330 8.852757 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138631 5.137641 5.712861 6.259597 6.255167 33 H 3.393911 4.307519 4.737169 4.448531 3.558010 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234991 8.256592 9.528856 9.938519 9.113532 37 H 8.326259 9.154257 10.513615 11.135768 10.472804 38 H 10.034502 10.646442 12.028835 12.830292 12.335243 39 H 8.101024 8.172766 9.469652 10.584644 10.536095 40 H 5.845614 6.097646 7.445851 8.444691 8.270167 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360041 3.611726 4.716615 5.485251 5.324346 47 H 3.995952 4.611066 5.522612 5.912994 5.448142 48 H 2.664145 3.038881 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717584 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388308 5.246268 0.000000 35 H 2.804266 7.004584 4.399252 3.488745 0.000000 36 H 7.763671 9.348813 8.016686 5.250530 5.199777 37 H 9.098729 9.414880 9.050796 5.696808 6.828834 38 H 10.984098 10.351056 10.832931 7.057642 8.936630 39 H 9.377316 8.350063 9.752835 4.963902 8.038059 40 H 7.067241 7.169698 7.724667 2.690985 5.585011 41 H 3.358322 5.064642 5.006808 3.154352 4.414026 42 H 3.376736 6.943176 5.222300 6.904330 5.947167 43 H 2.129381 6.933883 3.785080 6.532442 4.530476 44 H 2.971964 5.153378 2.541287 3.533725 2.451192 45 H 4.130997 4.682286 3.705192 2.395455 3.255562 46 H 4.353277 7.438491 6.391978 2.552899 3.054031 47 H 4.500952 8.579684 6.691643 3.837271 2.508573 48 H 3.199570 7.595264 5.774938 3.652592 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844802 10.138252 7.348358 5.422635 42 H 10.993723 12.213772 13.900964 11.566656 9.466210 43 H 9.610344 11.099120 13.062656 11.485664 9.182393 44 H 5.522566 6.719493 8.685157 7.983087 5.777156 45 H 4.826470 5.503170 7.206615 6.318448 4.272204 46 H 5.800013 6.802143 8.358518 6.287342 3.970857 47 H 5.429675 6.936611 8.818330 7.499786 5.133125 48 H 6.718204 8.072402 9.857017 7.990529 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246476 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371498 6.436916 6.187926 4.651639 4.331920 47 H 4.720204 6.816435 6.074743 4.766716 4.906405 48 H 3.315800 5.104003 4.705289 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495864591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097343608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000137 0.000005690 0.000002207 2 9 0.000002890 0.000004293 0.000002030 3 9 -0.000002807 -0.000002411 -0.000001238 4 8 -0.000001041 -0.000001343 -0.000000654 5 7 0.000004885 -0.000001155 0.000000107 6 7 0.000004663 -0.000003803 -0.000000960 7 7 0.000007246 -0.000003079 -0.000000367 8 7 -0.000001407 0.000001258 0.000000296 9 7 -0.000003639 -0.000007453 -0.000003321 10 6 0.000006211 -0.000004822 -0.000000920 11 6 0.000006416 -0.000000897 0.000000404 12 6 0.000003227 0.000000645 0.000000626 13 6 0.000000172 0.000000625 0.000000321 14 6 -0.000001073 0.000003254 0.000001091 15 6 -0.000004092 0.000003376 0.000000821 16 6 -0.000001000 0.000003203 0.000001137 17 6 -0.000000314 0.000004050 0.000001520 18 6 -0.000001063 0.000001727 0.000000506 19 6 -0.000003246 -0.000005906 -0.000002693 20 6 -0.000001623 -0.000000255 -0.000000258 21 6 -0.000000893 -0.000000023 -0.000000118 22 6 -0.000001403 -0.000001887 -0.000000886 23 6 -0.000002627 -0.000004011 -0.000001886 24 6 -0.000003432 -0.000004216 -0.000002029 25 6 -0.000002901 -0.000002362 -0.000001279 26 6 0.000000237 0.000000823 0.000000330 27 6 -0.000001282 -0.000000874 -0.000000479 28 6 -0.000001270 -0.000000797 -0.000000493 29 6 -0.000000075 0.000001026 0.000000396 30 6 0.000001321 0.000002784 0.000001233 31 6 0.000001392 0.000002688 0.000001160 32 1 0.000006638 -0.000006723 -0.000001799 33 1 0.000006897 0.000000911 0.000001200 34 1 -0.000001356 -0.000001179 -0.000000609 35 1 -0.000000113 0.000004773 0.000001823 36 1 0.000000120 0.000004863 0.000001904 37 1 0.000000167 0.000001562 0.000000620 38 1 -0.000000788 -0.000001713 -0.000000739 39 1 -0.000004451 -0.000005844 -0.000002793 40 1 -0.000003524 -0.000002524 -0.000001398 41 1 -0.000002329 -0.000002260 -0.000001157 42 1 -0.000000183 0.000001055 0.000000363 43 1 0.000002440 0.000004160 0.000001904 44 1 0.000004040 0.000002364 0.000001402 45 1 0.000003132 0.000000062 0.000000422 46 1 -0.000005052 0.000001758 0.000000074 47 1 -0.000005007 0.000005074 0.000001346 48 1 -0.000004239 0.000003511 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002802 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 0.000000029 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= -4.55D-13 DEPred=-4.68D-11 R= 9.71D-03 Trust test= 9.71D-03 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00240 0.00320 0.00352 0.00693 Eigenvalues --- 0.00845 0.01121 0.01323 0.01683 0.01754 Eigenvalues --- 0.01832 0.01886 0.01941 0.02116 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02244 Eigenvalues --- 0.02248 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02322 0.02567 Eigenvalues --- 0.02626 0.02643 0.03850 0.04513 0.04694 Eigenvalues --- 0.04845 0.04969 0.05397 0.05471 0.05609 Eigenvalues --- 0.05697 0.05966 0.06018 0.06603 0.06989 Eigenvalues --- 0.07503 0.08344 0.08594 0.09614 0.12747 Eigenvalues --- 0.15542 0.15638 0.15700 0.15894 0.15979 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16014 Eigenvalues --- 0.16032 0.16064 0.16134 0.16379 0.17013 Eigenvalues --- 0.19094 0.19384 0.20537 0.22043 0.22257 Eigenvalues --- 0.22794 0.22946 0.23059 0.23592 0.23992 Eigenvalues --- 0.24154 0.24573 0.24940 0.24996 0.25093 Eigenvalues --- 0.25238 0.25555 0.25828 0.26180 0.26362 Eigenvalues --- 0.29466 0.30036 0.30393 0.31173 0.32616 Eigenvalues --- 0.33608 0.34263 0.34717 0.34957 0.35018 Eigenvalues --- 0.35083 0.35163 0.35349 0.35840 0.35950 Eigenvalues --- 0.35970 0.35994 0.36028 0.36065 0.36212 Eigenvalues --- 0.36400 0.36471 0.36567 0.36998 0.38525 Eigenvalues --- 0.39028 0.40218 0.41301 0.42252 0.42912 Eigenvalues --- 0.43166 0.43852 0.46109 0.46258 0.46848 Eigenvalues --- 0.47224 0.47556 0.47605 0.47906 0.48327 Eigenvalues --- 0.48846 0.49383 0.50177 0.52613 0.52720 Eigenvalues --- 0.53535 0.53985 0.54554 0.55891 0.60174 Eigenvalues --- 0.63854 0.67269 1.28678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.50357924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74141 0.25859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 -0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A41 2.14633 -0.00000 0.00000 -0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 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0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 -0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 -0.00000 0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 -0.00000 0.00000 -0.00000 -0.85098 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D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 -0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.667638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103198 6.706988 2 9 0 -1.697891 11.030899 3.033325 3 9 0 2.321175 9.169573 -0.074203 4 8 0 1.177292 8.315279 4.492402 5 7 0 1.079643 11.286682 4.980745 6 7 0 2.365484 11.070309 5.325327 7 7 0 2.158505 13.025113 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577082 4.015051 12.028574 10 6 0 2.968298 12.140104 4.843937 11 6 0 0.977186 12.448412 4.315632 12 6 0 0.046925 10.313805 5.240875 13 6 0 0.063480 9.133605 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262554 7.089616 3.487103 16 6 0 -1.427920 7.895398 5.824341 17 6 0 -2.170534 7.374856 8.072304 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820745 4.525179 11.313057 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209407 6.270651 10.078577 22 6 0 0.686335 5.659755 10.934055 23 6 0 1.889812 5.153209 10.432548 24 6 0 2.181400 5.264912 9.070383 25 6 0 1.275730 5.875550 8.223219 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221348 9.171546 1.995039 28 6 0 1.317739 9.627877 0.693659 29 6 0 0.424140 10.533359 0.153402 30 6 0 -0.604212 11.000366 0.960197 31 6 0 -0.697878 10.542426 2.259059 32 1 0 4.029007 12.289444 4.960002 33 1 0 0.037382 12.824347 3.946994 34 1 0 0.991750 7.853982 5.328305 35 1 0 -2.085138 8.975124 4.125333 36 1 0 -2.727362 7.232230 8.982034 37 1 0 -1.127643 6.672366 10.482493 38 1 0 0.464430 5.577803 11.987983 39 1 0 3.110732 4.872436 8.683982 40 1 0 1.494949 5.956800 7.169187 41 1 0 1.937652 8.464624 2.381726 42 1 0 0.534640 10.864793 -0.868133 43 1 0 -1.328730 11.713605 0.596342 44 1 0 -0.907544 10.831524 5.209489 45 1 0 0.199173 9.921048 6.243318 46 1 0 -0.412155 6.452172 3.721670 47 1 0 -2.178102 6.518180 3.627619 48 1 0 -1.197719 7.387445 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784577 0.000000 5 N 5.382631 3.401847 5.619257 3.012847 0.000000 6 N 6.202048 4.665388 5.724481 3.113800 1.348681 7 N 7.487706 4.498621 5.767310 4.819131 2.185702 8 N 2.551100 5.225479 7.390689 2.793616 4.523579 9 N 9.328367 12.568292 13.214523 9.002491 10.430039 10 C 7.364439 5.126594 5.781949 4.237990 2.077032 11 C 6.296997 3.287809 5.641608 4.141748 1.342568 12 C 3.966856 2.903771 5.893347 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752964 3.991133 5.463721 2.909592 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243505 9.474283 4.990795 5.951788 18 C 2.538383 6.275040 8.760628 4.097415 5.467155 19 C 8.171580 11.458465 12.308114 7.974154 9.425897 20 C 3.975438 7.546963 9.488410 4.770955 6.242646 21 C 4.688188 8.631983 10.857557 6.108092 7.267057 22 C 6.059615 9.846586 11.669331 6.984822 8.201152 23 C 6.749029 10.107786 11.256512 6.766957 8.246091 24 C 6.283989 9.205518 9.944314 5.592037 7.362114 25 C 4.971899 7.896521 8.988368 4.458808 6.311295 26 C 5.204128 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602980 29 C 7.740953 3.611719 2.347437 4.930927 4.929546 30 C 6.833869 2.344126 3.602732 4.781205 4.368312 31 C 5.531247 1.355772 4.055061 3.669369 3.334828 32 H 8.283944 6.171983 6.163887 4.913747 3.115238 33 H 6.208888 2.657522 5.894329 4.682794 2.125880 34 H 4.138696 4.753304 5.717102 0.972602 3.451370 35 H 2.844896 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132800 10.547818 6.047819 6.851437 37 H 4.410462 8.649398 11.383068 6.625185 7.512207 38 H 6.753029 10.705036 12.721819 8.011597 9.059315 39 H 7.106788 9.642585 9.787472 5.758533 7.679964 40 H 4.915186 7.283272 7.966885 3.581690 5.776625 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889345 43 H 7.269944 2.557587 4.499282 5.745263 5.020509 44 H 3.696823 2.323810 6.411249 3.345481 2.051440 45 H 3.624988 3.890331 6.706615 2.569225 2.057735 46 H 4.223779 4.805379 5.409622 2.567399 5.213753 47 H 3.538317 4.576944 6.401318 3.903343 5.931480 48 H 4.648431 3.724840 4.678732 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688092 0.000000 9 N 9.807046 12.012278 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863062 0.000000 11 C 2.201369 1.318663 5.760551 11.720517 2.082952 12 C 2.440317 3.587320 3.289157 9.910054 3.468047 13 C 3.198280 4.419698 2.953874 9.960631 4.224016 14 C 4.643563 5.818265 2.463259 10.008176 5.715089 15 C 5.691014 6.889051 3.133088 10.287456 6.726704 16 C 4.971819 6.463479 1.301537 8.865644 6.189140 17 C 6.463568 8.097477 2.300814 7.744381 7.716057 18 C 5.740934 7.617438 1.376349 6.843735 7.045200 19 C 8.882505 11.095704 6.465057 1.159414 9.992916 20 C 6.220575 8.289060 2.455743 5.377781 7.515904 21 C 7.229120 9.254638 3.729608 4.819514 8.482320 22 C 7.971917 10.079876 4.867802 3.501349 9.181057 23 C 7.830839 10.036743 5.070826 2.586423 9.011792 24 C 6.911003 9.155689 4.228669 3.501567 8.108657 25 C 6.047385 8.245403 2.849237 4.820622 7.316350 26 C 3.621239 4.165705 4.409946 11.310339 4.258522 27 C 4.000645 4.543398 5.167416 11.524354 4.469943 28 C 4.962935 4.962432 6.510105 12.848686 5.124494 29 C 5.550310 5.068315 7.178617 13.908598 5.572746 30 C 5.279995 4.722862 6.658383 13.739971 5.398636 31 C 4.366332 4.258643 5.336318 12.503013 4.761830 32 H 2.094531 2.144697 6.883067 10.891948 1.077440 33 H 3.224362 2.147002 6.088909 12.467763 3.140536 34 H 3.497415 5.417416 1.961284 8.143398 4.744702 35 H 5.063380 5.866720 3.314892 10.914407 6.005889 36 H 7.351152 8.954546 3.340556 7.705690 8.582052 37 H 7.624972 9.511950 4.075904 5.620153 8.858115 38 H 8.841528 10.899571 5.825722 3.483165 10.018510 39 H 7.088694 9.347347 4.861796 3.484090 8.221024 40 H 5.505054 7.690723 2.492031 5.631990 6.768367 41 H 3.954418 4.918960 4.919416 10.749331 4.542452 42 H 6.461669 5.754137 8.247091 14.916449 6.338521 43 H 6.035259 5.191601 7.413517 14.629786 6.057096 44 H 3.283770 3.899716 3.763624 10.633724 4.107086 45 H 2.618475 4.195365 2.695691 8.930860 3.814516 46 H 5.622649 7.074752 2.924633 9.531958 6.711149 47 H 6.651936 7.841406 3.442848 10.486364 7.718218 48 H 5.879857 6.795544 4.132810 11.228163 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054197 4.644517 4.772229 3.903888 4.682932 18 C 6.703042 4.263523 4.238387 3.656513 4.326014 19 C 10.730344 8.835930 8.881152 8.881422 9.192128 20 C 7.544419 5.242681 5.249811 4.912713 5.438192 21 C 8.531370 6.310005 6.508873 6.131034 6.725128 22 C 9.485461 7.381146 7.567842 7.321310 7.829416 23 C 9.563970 7.548605 7.585018 7.508316 7.869325 24 C 8.698302 6.686736 6.541368 6.558237 6.809066 25 C 7.652508 5.486570 5.287177 5.200072 5.508869 26 C 3.289668 2.527683 1.516853 2.516191 3.004263 27 C 4.022761 3.635859 2.525835 3.555050 3.567977 28 C 4.603268 4.771021 3.793505 4.696189 4.572091 29 C 4.614916 5.106161 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406800 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635840 7.563614 33 H 1.077243 2.824366 3.702410 4.709087 5.898176 34 H 4.704732 2.636488 1.919518 2.479501 3.009347 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918809 5.584715 5.821972 4.936892 5.688608 37 H 8.707651 6.489549 6.815500 6.306821 7.009120 38 H 10.311797 8.253938 8.534811 8.253649 8.805283 39 H 9.001662 7.130947 6.869967 7.025349 7.144863 40 H 7.109984 4.979824 4.552370 4.566399 4.737598 41 H 4.531341 3.894747 2.722406 3.780365 3.654289 42 H 5.438300 6.153164 5.413616 6.115859 6.037379 43 H 4.437376 5.042178 4.676268 5.095393 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213120 46 H 6.183684 4.175039 2.772092 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734811 27 C 4.828118 7.187914 6.530279 10.534337 7.363078 28 C 6.071575 8.466910 7.874888 11.877212 8.739277 29 C 6.522923 8.911649 8.507852 12.898831 9.517895 30 C 5.829170 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782038 6.560217 11.426410 7.714702 32 H 7.059233 8.501406 7.732752 10.104703 8.038716 33 H 5.474128 7.182620 7.017611 11.440375 8.010757 34 H 2.470338 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801416 6.920520 42 H 7.580115 9.971411 9.579860 13.921148 10.586349 43 H 6.474606 8.684664 8.601620 13.555058 9.809001 44 H 3.044613 4.662554 4.599598 9.535390 5.744013 45 H 2.631773 3.929860 3.455212 7.854317 4.314535 46 H 2.745161 4.782391 4.140480 8.473140 5.014408 47 H 2.699091 4.526497 4.395805 9.382242 5.560879 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706655 9.618987 9.369388 8.139040 7.046756 28 C 10.083642 11.000471 10.732934 9.484243 8.412847 29 C 10.820406 11.833987 11.694232 10.505097 9.356407 30 C 10.279637 11.387075 11.407665 10.316501 9.085671 31 C 8.923650 10.050477 10.126486 9.084962 7.825987 32 H 8.966038 9.529719 9.243958 8.345833 7.705009 33 H 8.978205 10.028536 10.214708 9.380351 8.252600 34 H 5.149252 6.027631 5.844141 4.703371 3.517864 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286429 9.087102 8.705371 7.418605 6.423744 42 H 11.894966 12.899886 12.734365 11.525822 10.396848 43 H 10.990515 12.148164 12.253520 11.212316 9.951651 44 H 6.707978 7.877709 8.206631 7.445485 6.197656 45 H 5.310513 6.356017 6.568119 5.796648 4.630879 46 H 6.362730 7.338468 7.212645 6.061753 4.842045 47 H 6.749214 7.894675 8.044757 7.085169 5.784589 48 H 7.780700 8.868333 8.852763 7.736750 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138621 5.137629 5.712844 6.259577 6.255148 33 H 3.393923 4.307535 4.737185 4.448545 3.558021 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528858 9.938520 9.113533 37 H 8.326264 9.154263 10.513620 11.135772 10.472807 38 H 10.034505 10.646448 12.028840 12.830296 12.335245 39 H 8.101019 8.172765 9.469652 10.584642 10.536090 40 H 5.845609 6.097643 7.445849 8.444689 8.270162 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443756 4.433336 5.668849 6.124755 5.451763 46 H 3.360042 3.611728 4.716618 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912995 5.448143 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717570 0.000000 33 H 2.932047 4.152755 0.000000 34 H 4.416203 5.388311 5.246272 0.000000 35 H 2.804265 7.004581 4.399251 3.488745 0.000000 36 H 7.763672 9.348833 8.016683 5.250534 5.199777 37 H 9.098732 9.414909 9.050796 5.696814 6.828834 38 H 10.984099 10.351080 10.832926 7.057646 8.936630 39 H 9.377310 8.350046 9.752817 4.963897 8.038059 40 H 7.067235 7.169681 7.724651 2.690976 5.585011 41 H 3.358322 5.064634 5.006823 3.154353 4.414025 42 H 3.376736 6.943154 5.222314 6.904330 5.947166 43 H 2.129381 6.933863 3.785086 6.532442 4.530476 44 H 2.971966 5.153378 2.541284 3.533722 2.451192 45 H 4.130997 4.682289 3.705189 2.395452 3.255566 46 H 4.353280 7.438490 6.391985 2.552900 3.054031 47 H 4.500952 8.579681 6.691645 3.837272 2.508573 48 H 3.199572 7.595257 5.774945 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844809 10.138260 7.348358 5.422633 42 H 10.993724 12.213776 13.900968 11.566655 9.466208 43 H 9.610345 11.099122 13.062656 11.485658 9.182388 44 H 5.522567 6.719494 8.685153 7.983068 5.777137 45 H 4.826481 5.503179 7.206617 6.318426 4.272181 46 H 5.800009 6.802142 8.358521 6.287356 3.970870 47 H 5.429670 6.936608 8.818332 7.499803 5.133142 48 H 6.718201 8.072401 9.857019 7.990539 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371499 6.436919 6.187929 4.651638 4.331920 47 H 4.720204 6.816436 6.074744 4.766715 4.906407 48 H 3.315798 5.104005 4.705291 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496759602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098238592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000154 0.000005699 0.000002210 2 9 0.000002905 0.000004292 0.000002009 3 9 -0.000002765 -0.000002423 -0.000001266 4 8 -0.000001056 -0.000001349 -0.000000642 5 7 0.000004709 -0.000001301 0.000000115 6 7 0.000004565 -0.000003677 -0.000000827 7 7 0.000007405 -0.000003052 -0.000000289 8 7 -0.000001435 0.000001271 0.000000280 9 7 -0.000003595 -0.000007508 -0.000003283 10 6 0.000006276 -0.000004744 -0.000001103 11 6 0.000006496 -0.000000997 0.000000384 12 6 0.000003201 0.000000623 0.000000617 13 6 0.000000187 0.000000768 0.000000299 14 6 -0.000001093 0.000003224 0.000001095 15 6 -0.000004075 0.000003375 0.000000812 16 6 -0.000000977 0.000003190 0.000001117 17 6 -0.000000274 0.000004078 0.000001544 18 6 -0.000001113 0.000001703 0.000000529 19 6 -0.000003417 -0.000005767 -0.000002860 20 6 -0.000001628 -0.000000241 -0.000000293 21 6 -0.000000856 -0.000000035 -0.000000056 22 6 -0.000001272 -0.000001918 -0.000000922 23 6 -0.000002616 -0.000004038 -0.000001806 24 6 -0.000003467 -0.000004250 -0.000001925 25 6 -0.000002874 -0.000002387 -0.000001272 26 6 0.000000164 0.000000855 0.000000330 27 6 -0.000001312 -0.000000845 -0.000000446 28 6 -0.000001327 -0.000000755 -0.000000490 29 6 -0.000000080 0.000001024 0.000000391 30 6 0.000001332 0.000002749 0.000001269 31 6 0.000001472 0.000002610 0.000001172 32 1 0.000006600 -0.000006710 -0.000001780 33 1 0.000006880 0.000000897 0.000001171 34 1 -0.000001324 -0.000001193 -0.000000612 35 1 -0.000000112 0.000004757 0.000001836 36 1 0.000000128 0.000004868 0.000001901 37 1 0.000000159 0.000001593 0.000000624 38 1 -0.000000789 -0.000001687 -0.000000778 39 1 -0.000004477 -0.000005858 -0.000002811 40 1 -0.000003536 -0.000002536 -0.000001418 41 1 -0.000002300 -0.000002270 -0.000001153 42 1 -0.000000186 0.000001050 0.000000375 43 1 0.000002426 0.000004162 0.000001894 44 1 0.000004088 0.000002349 0.000001410 45 1 0.000003136 0.000000072 0.000000400 46 1 -0.000005070 0.000001767 0.000000067 47 1 -0.000005011 0.000005063 0.000001342 48 1 -0.000004246 0.000003503 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000034 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= 2.14D-11 DEPred=-5.67D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00236 0.00293 0.00345 0.00689 Eigenvalues --- 0.00847 0.01117 0.01318 0.01682 0.01754 Eigenvalues --- 0.01828 0.01881 0.01941 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02243 Eigenvalues --- 0.02248 0.02256 0.02262 0.02274 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02322 0.02562 Eigenvalues --- 0.02615 0.02638 0.03813 0.04519 0.04697 Eigenvalues --- 0.04844 0.04966 0.05385 0.05464 0.05607 Eigenvalues --- 0.05696 0.05965 0.05993 0.06586 0.06889 Eigenvalues --- 0.07505 0.08302 0.08560 0.09611 0.12729 Eigenvalues --- 0.15381 0.15602 0.15696 0.15893 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16017 0.16065 0.16134 0.16362 0.17020 Eigenvalues --- 0.19086 0.19373 0.20547 0.22044 0.22247 Eigenvalues --- 0.22756 0.22932 0.23062 0.23582 0.23997 Eigenvalues --- 0.24184 0.24580 0.24940 0.24993 0.25096 Eigenvalues --- 0.25233 0.25570 0.25819 0.26184 0.26269 Eigenvalues --- 0.29405 0.30052 0.30357 0.31185 0.32589 Eigenvalues --- 0.33606 0.34301 0.34709 0.34951 0.35016 Eigenvalues --- 0.35076 0.35144 0.35341 0.35838 0.35949 Eigenvalues --- 0.35970 0.35994 0.36027 0.36063 0.36204 Eigenvalues --- 0.36398 0.36474 0.36569 0.37004 0.38516 Eigenvalues --- 0.39072 0.40231 0.41265 0.42252 0.42913 Eigenvalues --- 0.43199 0.43846 0.46107 0.46260 0.46832 Eigenvalues --- 0.47171 0.47469 0.47599 0.47910 0.48299 Eigenvalues --- 0.48847 0.49335 0.50179 0.52562 0.52686 Eigenvalues --- 0.53498 0.53982 0.54535 0.55895 0.60156 Eigenvalues --- 0.63826 0.67352 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.34511377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20366402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.333407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103227 6.706999 2 9 0 -1.697906 11.030883 3.033305 3 9 0 2.321196 9.169579 -0.074189 4 8 0 1.177296 8.315300 4.492415 5 7 0 1.079624 11.286696 4.980750 6 7 0 2.365457 11.070338 5.325370 7 7 0 2.158495 13.025121 4.211848 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577075 4.015006 12.028550 10 6 0 2.968277 12.140128 4.843977 11 6 0 0.977176 12.448413 4.315613 12 6 0 0.046905 10.313818 5.240871 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262536 7.089608 3.487109 16 6 0 -1.427918 7.895402 5.824342 17 6 0 -2.170520 7.374885 8.072315 18 6 0 -0.877206 7.027845 7.795481 19 6 0 2.820741 4.525145 11.313038 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209379 6.270690 10.078583 22 6 0 0.686360 5.659783 10.934056 23 6 0 1.889811 5.153188 10.432535 24 6 0 2.181376 5.264853 9.070362 25 6 0 1.275709 5.875502 8.223204 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221357 9.171554 1.995048 28 6 0 1.317752 9.627878 0.693665 29 6 0 0.424145 10.533347 0.153397 30 6 0 -0.604216 11.000348 0.960184 31 6 0 -0.697885 10.542415 2.259048 32 1 0 4.028981 12.289478 4.960068 33 1 0 0.037380 12.824336 3.946944 34 1 0 0.991751 7.853998 5.328315 35 1 0 -2.085139 8.975113 4.125326 36 1 0 -2.727343 7.232271 8.982050 37 1 0 -1.127594 6.672445 10.482508 38 1 0 0.464475 5.577860 11.987990 39 1 0 3.110687 4.872338 8.683951 40 1 0 1.494908 5.956724 7.169165 41 1 0 1.937667 8.464642 2.381743 42 1 0 0.534648 10.864776 -0.868139 43 1 0 -1.328739 11.713578 0.596321 44 1 0 -0.907565 10.831533 5.209471 45 1 0 0.199142 9.921066 6.243318 46 1 0 -0.412133 6.452173 3.721683 47 1 0 -2.178080 6.518166 3.627622 48 1 0 -1.197697 7.387433 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647017 4.215469 4.784576 0.000000 5 N 5.382600 3.401860 5.619261 3.012840 0.000000 6 N 6.202007 4.665409 5.724516 3.113804 1.348681 7 N 7.487678 4.498641 5.767303 4.819116 2.185702 8 N 2.551100 5.225486 7.390684 2.793616 4.523585 9 N 9.328367 12.568308 13.214505 9.002489 10.430063 10 C 7.364402 5.126619 5.781975 4.237985 2.077032 11 C 6.296976 3.287822 5.641587 4.141731 1.342568 12 C 3.966828 2.903773 5.893348 2.414962 1.442451 13 C 3.993444 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752981 3.991131 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955923 4.301196 17 C 1.711866 6.243501 9.474280 4.990785 5.951762 18 C 2.538383 6.275044 8.760622 4.097409 5.467148 19 C 8.171579 11.458480 12.308097 7.974151 9.425918 20 C 3.975438 7.546971 9.488400 4.770950 6.242648 21 C 4.688189 8.631981 10.857539 6.108075 7.267032 22 C 6.059616 9.846588 11.669311 6.984807 8.201137 23 C 6.749029 10.107800 11.256498 6.766954 8.246107 24 C 6.283987 9.205541 9.944307 5.592049 7.362159 25 C 4.971897 7.896542 8.988365 4.458821 6.311337 26 C 5.204121 2.363726 3.615442 2.349641 2.869869 27 C 6.352219 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021577 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833863 2.344125 3.602732 4.781205 4.368326 31 C 5.531239 1.355772 4.055061 3.669369 3.334840 32 H 8.283903 6.172011 6.163930 4.913746 3.115238 33 H 6.208877 2.657523 5.894283 4.682772 2.125879 34 H 4.138687 4.753306 5.717099 0.972602 3.451367 35 H 2.844896 2.359799 6.090118 3.348670 4.011346 36 H 2.442362 7.132795 10.547814 6.047808 6.851406 37 H 4.410464 8.649385 11.383044 6.625157 7.512155 38 H 6.753031 10.705033 12.721794 8.011576 9.059284 39 H 7.106785 9.642616 9.787471 5.758556 7.680033 40 H 4.915181 7.283302 7.966892 3.581724 5.776697 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269939 2.557587 4.499282 5.745263 5.020524 44 H 3.696801 2.323807 6.411244 3.345481 2.051440 45 H 3.624947 3.890330 6.706619 2.569227 2.057734 46 H 4.223794 4.805379 5.409624 2.567402 5.213752 47 H 3.538345 4.576941 6.401319 3.903345 5.931481 48 H 4.648446 3.724838 4.678734 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688096 0.000000 9 N 9.807055 12.012301 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863072 0.000000 11 C 2.201369 1.318663 5.760560 11.720547 2.082952 12 C 2.440317 3.587320 3.289169 9.910081 3.468047 13 C 3.198289 4.419694 2.953878 9.960637 4.224020 14 C 4.643567 5.818266 2.463257 10.008171 5.715092 15 C 5.691023 6.889050 3.133077 10.287431 6.726710 16 C 4.971809 6.463475 1.301537 8.865642 6.189131 17 C 6.463525 8.097453 2.300814 7.744380 7.716018 18 C 5.740911 7.617429 1.376349 6.843734 7.045179 19 C 8.882511 11.095723 6.465055 1.159414 9.992922 20 C 6.220560 8.289059 2.455743 5.377780 7.515890 21 C 7.229069 9.254607 3.729606 4.819514 8.482270 22 C 7.971877 10.079854 4.867799 3.501348 9.181017 23 C 7.830839 10.036756 5.070824 2.586422 9.011792 24 C 6.911042 9.155733 4.228668 3.501567 8.108696 25 C 6.047421 8.245443 2.849237 4.820621 7.316385 26 C 3.621264 4.165706 4.409947 11.310341 4.258541 27 C 4.000674 4.543391 5.167414 11.524346 4.469962 28 C 4.962970 4.962430 6.510103 12.848676 5.124522 29 C 5.550348 5.068326 7.178616 13.908594 5.572782 30 C 5.280030 4.722880 6.658384 13.739976 5.398672 31 C 4.366360 4.258657 5.336321 12.503020 4.761858 32 H 2.094531 2.144697 6.883062 10.891948 1.077440 33 H 3.224362 2.147002 6.088922 12.467802 3.140536 34 H 3.497415 5.417407 1.961282 8.143397 4.744696 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351100 8.954516 3.340556 7.705689 8.582004 37 H 7.624889 9.511890 4.075900 5.620154 8.858033 38 H 8.841468 10.899532 5.825719 3.483165 10.018448 39 H 7.088768 9.347420 4.861796 3.484089 8.221098 40 H 5.505132 7.690794 2.492032 5.631990 6.768441 41 H 3.954441 4.918945 4.919412 10.749317 4.542462 42 H 6.461708 5.754149 8.247090 14.916443 6.338560 43 H 6.035293 5.191626 7.413519 14.629795 6.057135 44 H 3.283768 3.899719 3.763644 10.633761 4.107086 45 H 2.618467 4.195365 2.695704 8.930895 3.814511 46 H 5.622657 7.074746 2.924617 9.531925 6.711152 47 H 6.651943 7.841407 3.442835 10.486334 7.718223 48 H 5.879872 6.795545 4.132799 11.228136 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054182 4.644499 4.772220 3.903889 4.682941 18 C 6.703042 4.263523 4.238385 3.656511 4.326010 19 C 10.730371 8.835955 8.881157 8.881418 9.192105 20 C 7.544428 5.242692 5.249811 4.912711 5.438181 21 C 8.531354 6.309994 6.508862 6.131030 6.725124 22 C 9.485455 7.381145 7.567834 7.321306 7.829407 23 C 9.563992 7.548628 7.585022 7.508312 7.869305 24 C 8.698349 6.686779 6.541385 6.558235 6.809036 25 C 7.652552 5.486612 5.287195 5.200070 5.508842 26 C 3.289658 2.527684 1.516853 2.516192 3.004263 27 C 4.022743 3.635859 2.525835 3.555051 3.567979 28 C 4.603251 4.771022 3.793505 4.696190 4.572092 29 C 4.614907 5.106163 4.334264 5.072574 5.081129 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702394 4.709082 5.898163 34 H 4.704724 2.636493 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157480 1.089607 2.153863 36 H 7.918790 5.584694 5.821963 4.936893 5.688619 37 H 8.707609 6.489515 6.815478 6.306816 7.009126 38 H 10.311777 8.253925 8.534798 8.253645 8.805279 39 H 9.001731 7.131007 6.869993 7.025347 7.144826 40 H 7.110052 4.979889 4.552402 4.566397 4.737559 41 H 4.531317 3.894746 2.722406 3.780366 3.654292 42 H 5.438293 6.153166 5.413616 6.115860 6.037379 43 H 4.437383 5.042180 4.676268 5.095393 5.453635 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087350 2.157230 2.846463 4.213116 46 H 6.183675 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498511 2.163458 1.088352 48 H 5.818377 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734809 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071575 8.466906 7.874884 11.877202 8.739271 29 C 6.522922 8.911646 8.507849 12.898827 9.517892 30 C 5.829169 8.135091 7.910536 12.682278 9.047106 31 C 4.500106 6.782033 6.560217 11.426417 7.714704 32 H 7.059222 8.501360 7.732724 10.104699 8.038694 33 H 5.474131 7.182619 7.017621 11.440411 8.010775 34 H 2.470335 4.214148 3.203504 7.088256 3.802755 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718483 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144398 41 H 4.847957 7.102632 6.268688 9.801403 6.920511 42 H 7.580115 9.971408 9.579857 13.921142 10.586346 43 H 6.474605 8.684661 8.601621 13.555065 9.809003 44 H 3.044618 4.662547 4.599609 9.535424 5.744034 45 H 2.631764 3.929831 3.455208 7.854350 4.314547 46 H 2.745160 4.782397 4.140473 8.473109 5.014391 47 H 2.699092 4.526513 4.395803 9.382215 5.560867 48 H 3.427878 5.713620 5.374971 10.150539 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999572 7.885047 6.674449 27 C 8.706639 9.618972 9.369380 8.139043 7.046761 28 C 10.083627 11.000456 10.732925 9.484244 8.412850 29 C 10.820394 11.833976 11.694228 10.505101 9.356413 30 C 10.279629 11.387069 11.407668 10.316512 9.085682 31 C 8.923643 10.050472 10.126491 9.084977 7.826002 32 H 8.965975 9.529664 9.243948 8.345868 7.705040 33 H 8.978205 10.028545 10.214739 9.380401 8.252645 34 H 5.149236 6.027618 5.844138 4.703382 3.517877 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235141 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286410 9.087082 8.705359 7.418603 6.423745 42 H 11.894954 12.899874 12.734360 11.525825 10.396852 43 H 10.990510 12.148162 12.253526 11.212330 9.951664 44 H 6.707981 7.877719 8.206662 7.445533 6.197702 45 H 5.310499 6.356016 6.568148 5.796702 4.630932 46 H 6.362721 7.338453 7.212617 6.061714 4.842009 47 H 6.749216 7.894670 8.044733 7.085130 5.784552 48 H 7.780695 8.868323 8.852741 7.736721 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138646 5.137660 5.712887 6.259627 6.255194 33 H 3.393894 4.307496 4.737143 4.448508 3.557993 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709682 3.938222 4.876686 4.949831 4.038915 36 H 7.234986 8.256589 9.528853 9.938516 9.113529 37 H 8.326243 9.154240 10.513598 11.135753 10.472790 38 H 10.034491 10.646427 12.028820 12.830280 12.335234 39 H 8.101039 8.172775 9.469659 10.584653 10.536109 40 H 5.845632 6.097659 7.445861 8.444703 8.270182 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433338 5.668852 6.124757 5.451765 46 H 3.360043 3.611730 4.716619 5.485254 5.324347 47 H 3.995952 4.611067 5.522613 5.912994 5.448140 48 H 2.664145 3.038881 3.795290 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416204 5.388306 5.246262 0.000000 35 H 2.804266 7.004590 4.399253 3.488744 0.000000 36 H 7.763666 9.348775 8.016681 5.250523 5.199778 37 H 9.098715 9.414811 9.050775 5.696789 6.828832 38 H 10.984089 10.351000 10.832924 7.057627 8.936630 39 H 9.377333 8.350122 9.752883 4.963918 8.038062 40 H 7.067259 7.169756 7.724713 2.691012 5.585013 41 H 3.358322 5.064655 5.006783 3.154351 4.414027 42 H 3.376736 6.943208 5.222277 6.904329 5.947167 43 H 2.129381 6.933911 3.785069 6.532442 4.530476 44 H 2.971961 5.153377 2.541291 3.533729 2.451193 45 H 4.130997 4.682282 3.705195 2.395460 3.255558 46 H 4.353279 7.438496 6.391969 2.552895 3.054031 47 H 4.500950 8.579689 6.691637 3.837269 2.508572 48 H 3.199569 7.595274 5.774927 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844784 10.138235 7.348364 5.422647 42 H 10.993721 12.213757 13.900952 11.566664 9.466220 43 H 9.610342 11.099108 13.062649 11.485680 9.182409 44 H 5.522556 6.719475 8.685154 7.983130 5.777200 45 H 4.826447 5.503136 7.206602 6.318500 4.272261 46 H 5.800018 6.802144 8.358511 6.287308 3.970819 47 H 5.429690 6.936626 8.818334 7.499751 5.133087 48 H 6.718212 8.072404 9.857013 7.990502 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371503 6.436919 6.187927 4.651641 4.331919 47 H 4.720207 6.816434 6.074741 4.766716 4.906401 48 H 3.315800 5.104003 4.705288 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496109479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097588496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000089 0.000005678 0.000002216 2 9 0.000002915 0.000004299 0.000002003 3 9 -0.000002729 -0.000002448 -0.000001286 4 8 -0.000001003 -0.000001320 -0.000000707 5 7 0.000004842 -0.000001295 0.000000126 6 7 0.000004647 -0.000003773 -0.000000935 7 7 0.000007510 -0.000003072 -0.000000286 8 7 -0.000001480 0.000001251 0.000000345 9 7 -0.000003634 -0.000007470 -0.000003306 10 6 0.000006160 -0.000004683 -0.000001054 11 6 0.000006371 -0.000000975 0.000000450 12 6 0.000003139 0.000000586 0.000000612 13 6 0.000000159 0.000000733 0.000000342 14 6 -0.000001054 0.000003253 0.000001071 15 6 -0.000004080 0.000003383 0.000000812 16 6 -0.000000895 0.000003184 0.000001179 17 6 -0.000000238 0.000003999 0.000001506 18 6 -0.000001075 0.000001753 0.000000541 19 6 -0.000003183 -0.000005917 -0.000002662 20 6 -0.000001640 -0.000000245 -0.000000330 21 6 -0.000000879 -0.000000025 -0.000000121 22 6 -0.000001444 -0.000001880 -0.000000872 23 6 -0.000002671 -0.000004002 -0.000001854 24 6 -0.000003413 -0.000004208 -0.000002084 25 6 -0.000002961 -0.000002331 -0.000001285 26 6 0.000000158 0.000000853 0.000000389 27 6 -0.000001240 -0.000000881 -0.000000515 28 6 -0.000001442 -0.000000681 -0.000000452 29 6 -0.000000018 0.000000987 0.000000390 30 6 0.000001384 0.000002745 0.000001222 31 6 0.000001390 0.000002674 0.000001169 32 1 0.000006591 -0.000006735 -0.000001808 33 1 0.000006847 0.000000932 0.000001180 34 1 -0.000001365 -0.000001233 -0.000000567 35 1 -0.000000125 0.000004772 0.000001817 36 1 0.000000118 0.000004891 0.000001886 37 1 0.000000161 0.000001543 0.000000625 38 1 -0.000000795 -0.000001712 -0.000000752 39 1 -0.000004438 -0.000005842 -0.000002804 40 1 -0.000003509 -0.000002519 -0.000001394 41 1 -0.000002316 -0.000002282 -0.000001163 42 1 -0.000000200 0.000001051 0.000000395 43 1 0.000002428 0.000004167 0.000001903 44 1 0.000004088 0.000002348 0.000001398 45 1 0.000003144 0.000000101 0.000000406 46 1 -0.000005054 0.000001771 0.000000077 47 1 -0.000005009 0.000005060 0.000001345 48 1 -0.000004256 0.000003514 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007510 RMS 0.000002802 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 0.000000033 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -8.19D-12 DEPred=-1.33D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00239 0.00318 0.00349 0.00689 Eigenvalues --- 0.00847 0.01123 0.01325 0.01682 0.01762 Eigenvalues --- 0.01831 0.01887 0.01941 0.02115 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02244 Eigenvalues --- 0.02247 0.02256 0.02263 0.02274 0.02282 Eigenvalues --- 0.02297 0.02309 0.02314 0.02322 0.02564 Eigenvalues --- 0.02618 0.02648 0.03836 0.04519 0.04705 Eigenvalues --- 0.04848 0.04972 0.05385 0.05467 0.05607 Eigenvalues --- 0.05696 0.05967 0.06003 0.06584 0.06934 Eigenvalues --- 0.07524 0.08338 0.08581 0.09610 0.12742 Eigenvalues --- 0.15463 0.15604 0.15707 0.15892 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16025 0.16067 0.16136 0.16378 0.17018 Eigenvalues --- 0.19097 0.19388 0.20510 0.22045 0.22250 Eigenvalues --- 0.22776 0.22937 0.23063 0.23585 0.23995 Eigenvalues --- 0.24161 0.24582 0.24942 0.24996 0.25098 Eigenvalues --- 0.25225 0.25600 0.25835 0.26193 0.26330 Eigenvalues --- 0.29462 0.30054 0.30398 0.31217 0.32608 Eigenvalues --- 0.33620 0.34248 0.34723 0.34954 0.35015 Eigenvalues --- 0.35080 0.35147 0.35346 0.35840 0.35949 Eigenvalues --- 0.35969 0.35994 0.36029 0.36067 0.36208 Eigenvalues --- 0.36398 0.36476 0.36573 0.37002 0.38505 Eigenvalues --- 0.39056 0.40213 0.41316 0.42257 0.42913 Eigenvalues --- 0.43196 0.43860 0.46107 0.46258 0.46850 Eigenvalues --- 0.47209 0.47509 0.47598 0.47913 0.48322 Eigenvalues --- 0.48846 0.49354 0.50188 0.52517 0.52669 Eigenvalues --- 0.53510 0.53972 0.54540 0.55885 0.60161 Eigenvalues --- 0.63817 0.67307 1.28653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.00646798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75001358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000047 0.000004 NO Predicted change in Energy=-2.216331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103185 6.706983 2 9 0 -1.697884 11.030904 3.033333 3 9 0 2.321169 9.169572 -0.074207 4 8 0 1.177290 8.315269 4.492398 5 7 0 1.079651 11.286676 4.980742 6 7 0 2.365496 11.070296 5.325305 7 7 0 2.158507 13.025112 4.211844 8 7 0 -0.480523 7.326306 6.511777 9 7 0 3.577085 4.015070 12.028583 10 6 0 2.968306 12.140094 4.843917 11 6 0 0.977187 12.448412 4.315642 12 6 0 0.046933 10.313799 5.240877 13 6 0 0.063481 9.133601 4.239531 14 6 0 -1.258149 8.319286 4.395900 15 6 0 -1.262562 7.089618 3.487101 16 6 0 -1.427922 7.895397 5.824341 17 6 0 -2.170540 7.374843 8.072300 18 6 0 -0.877216 7.027831 7.795477 19 6 0 2.820747 4.525194 11.313064 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209418 6.270637 10.078575 22 6 0 0.686326 5.659746 10.934055 23 6 0 1.889813 5.153218 10.432553 24 6 0 2.181409 5.264934 9.070391 25 6 0 1.275737 5.875566 8.223225 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221345 9.171544 1.995037 28 6 0 1.317737 9.627878 0.693658 29 6 0 0.424140 10.533365 0.153405 30 6 0 -0.604209 11.000373 0.960203 31 6 0 -0.697875 10.542430 2.259063 32 1 0 4.029017 12.289430 4.959968 33 1 0 0.037379 12.824354 3.947020 34 1 0 0.991749 7.853974 5.328302 35 1 0 -2.085137 8.975129 4.125336 36 1 0 -2.727370 7.232212 8.982027 37 1 0 -1.127661 6.672338 10.482487 38 1 0 0.464415 5.577784 11.987981 39 1 0 3.110747 4.872471 8.683994 40 1 0 1.494963 5.956826 7.169194 41 1 0 1.937647 8.464617 2.381720 42 1 0 0.534639 10.864801 -0.868129 43 1 0 -1.328725 11.713617 0.596351 44 1 0 -0.907535 10.831520 5.209496 45 1 0 0.199185 9.921041 6.243319 46 1 0 -0.412165 6.452171 3.721665 47 1 0 -2.178112 6.518186 3.627617 48 1 0 -1.197727 7.387450 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647030 4.215468 4.784577 0.000000 5 N 5.382644 3.401841 5.619254 3.012851 0.000000 6 N 6.202067 4.665377 5.724461 3.113798 1.348681 7 N 7.487717 4.498611 5.767312 4.819140 2.185702 8 N 2.551100 5.225475 7.390690 2.793616 4.523576 9 N 9.328367 12.568284 13.214528 9.002490 10.430028 10 C 7.364456 5.126582 5.781932 4.237993 2.077032 11 C 6.297005 3.287803 5.641619 4.141757 1.342568 12 C 3.966868 2.903770 5.893346 2.414964 1.442451 13 C 3.993461 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752957 3.991133 5.463722 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301203 17 C 1.711866 6.243507 9.474285 4.990798 5.951799 18 C 2.538383 6.275039 8.760631 4.097417 5.467158 19 C 8.171580 11.458457 12.308118 7.974153 9.425888 20 C 3.975438 7.546960 9.488413 4.770956 6.242645 21 C 4.688188 8.631982 10.857564 6.108098 7.267065 22 C 6.059614 9.846584 11.669337 6.984827 8.201157 23 C 6.749030 10.107780 11.256517 6.766956 8.246084 24 C 6.283990 9.205509 9.944315 5.592032 7.362097 25 C 4.971900 7.896513 8.988369 4.458802 6.311280 26 C 5.204131 2.363726 3.615442 2.349641 2.869860 27 C 6.352225 3.613472 2.343372 2.640446 3.661734 28 C 7.503068 4.066513 1.344076 4.021578 4.602976 29 C 7.740955 3.611719 2.347437 4.930927 4.929540 30 C 6.833871 2.344126 3.602732 4.781205 4.368305 31 C 5.531250 1.355772 4.055061 3.669369 3.334822 32 H 8.283963 6.171969 6.163861 4.913748 3.115238 33 H 6.208891 2.657523 5.894354 4.682807 2.125880 34 H 4.138700 4.753304 5.717103 0.972602 3.451371 35 H 2.844897 2.359798 6.090116 3.348669 4.011341 36 H 2.442361 7.132803 10.547820 6.047823 6.851450 37 H 4.410461 8.649402 11.383076 6.625194 7.512226 38 H 6.753028 10.705036 12.721827 8.011604 9.059325 39 H 7.106789 9.642572 9.787471 5.758524 7.679938 40 H 4.915187 7.283261 7.966883 3.581677 5.776599 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889339 43 H 7.269947 2.557588 4.499282 5.745263 5.020501 44 H 3.696832 2.323810 6.411250 3.345481 2.051439 45 H 3.625006 3.890331 6.706613 2.569225 2.057736 46 H 4.223771 4.805380 5.409624 2.567398 5.213754 47 H 3.538305 4.576944 6.401318 3.903342 5.931480 48 H 4.648424 3.724840 4.678733 3.271873 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688091 0.000000 9 N 9.807044 12.012270 7.606813 0.000000 10 C 1.318932 1.355930 6.152133 10.863059 0.000000 11 C 2.201369 1.318663 5.760547 11.720503 2.082952 12 C 2.440317 3.587320 3.289151 9.910041 3.468047 13 C 3.198275 4.419701 2.953872 9.960628 4.224013 14 C 4.643560 5.818265 2.463260 10.008177 5.715087 15 C 5.691010 6.889053 3.133093 10.287465 6.726700 16 C 4.971824 6.463481 1.301537 8.865644 6.189144 17 C 6.463588 8.097487 2.300813 7.744381 7.716075 18 C 5.740945 7.617441 1.376349 6.843735 7.045210 19 C 8.882504 11.095697 6.465057 1.159414 9.992915 20 C 6.220583 8.289061 2.455744 5.377781 7.515912 21 C 7.229141 9.254649 3.729609 4.819514 8.482340 22 C 7.971934 10.079883 4.867802 3.501348 9.181074 23 C 7.830841 10.036738 5.070826 2.586423 9.011794 24 C 6.910990 9.155674 4.228669 3.501567 8.108645 25 C 6.047374 8.245390 2.849237 4.820622 7.316339 26 C 3.621225 4.165705 4.409945 11.310337 4.258512 27 C 4.000628 4.543401 5.167417 11.524356 4.469931 28 C 4.962914 4.962431 6.510106 12.848688 5.124476 29 C 5.550289 5.068310 7.178617 13.908598 5.572725 30 C 5.279976 4.722852 6.658382 13.739968 5.398617 31 C 4.366316 4.258636 5.336316 12.503009 4.761815 32 H 2.094531 2.144697 6.883071 10.891951 1.077440 33 H 3.224363 2.147002 6.088903 12.467745 3.140536 34 H 3.497415 5.417422 1.961284 8.143397 4.744705 35 H 5.063377 5.866716 3.314892 10.914406 6.005885 36 H 7.351176 8.954559 3.340556 7.705690 8.582074 37 H 7.625005 9.511971 4.075905 5.620153 8.858147 38 H 8.841553 10.899585 5.825723 3.483165 10.018535 39 H 7.088669 9.347322 4.861795 3.484091 8.220999 40 H 5.505027 7.690700 2.492030 5.631990 6.768342 41 H 3.954403 4.918968 4.919418 10.749334 4.542445 42 H 6.461647 5.754130 8.247092 14.916450 6.338499 43 H 6.035240 5.191588 7.413515 14.629782 6.057076 44 H 3.283771 3.899714 3.763615 10.633708 4.107086 45 H 2.618480 4.195365 2.695686 8.930845 3.814518 46 H 5.622645 7.074757 2.924639 9.531971 6.711148 47 H 6.651933 7.841407 3.442855 10.486378 7.718215 48 H 5.879847 6.795544 4.132814 11.228172 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503808 1.499649 2.477763 17 C 7.054203 4.644525 4.772232 3.903888 4.682929 18 C 6.703042 4.263522 4.238388 3.656513 4.326015 19 C 10.730332 8.835918 8.881149 8.881424 9.192137 20 C 7.544415 5.242677 5.249810 4.912714 5.438197 21 C 8.531374 6.310008 6.508876 6.131035 6.725130 22 C 9.485462 7.381146 7.567843 7.321312 7.829420 23 C 9.563960 7.548596 7.585015 7.508317 7.869333 24 C 8.698284 6.686719 6.541361 6.558238 6.809077 25 C 7.652493 5.486554 5.287170 5.200073 5.508880 26 C 3.289675 2.527683 1.516852 2.516191 3.004263 27 C 4.022771 3.635859 2.525835 3.555050 3.567977 28 C 4.603277 4.771020 3.793505 4.696190 4.572092 29 C 4.614920 5.106160 4.334264 5.072574 5.081130 30 C 3.982035 4.384010 3.832055 4.406800 4.702409 31 C 3.266208 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118961 6.635837 7.563609 33 H 1.077243 2.824366 3.702419 4.709090 5.898184 34 H 4.704738 2.636487 1.919518 2.479502 3.009349 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918816 5.584724 5.821976 4.936892 5.688604 37 H 8.707663 6.489560 6.815507 6.306822 7.009119 38 H 10.311802 8.253941 8.534815 8.253651 8.805286 39 H 9.001637 7.130923 6.869957 7.025349 7.144877 40 H 7.109961 4.979800 4.552358 4.566399 4.737612 41 H 4.531353 3.894747 2.722407 3.780365 3.654289 42 H 5.438304 6.153163 5.413616 6.115860 6.037381 43 H 4.437372 5.042176 4.676268 5.095394 5.453639 44 H 2.639222 1.086291 2.183262 2.663867 4.134551 45 H 3.272435 1.087349 2.157230 2.846471 4.213122 46 H 6.183690 4.175039 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761308 2.479090 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258214 6.734810 27 C 4.828119 7.187916 6.530281 10.534338 7.363080 28 C 6.071576 8.466912 7.874890 11.877214 8.739279 29 C 6.522923 8.911651 8.507853 12.898831 9.517896 30 C 5.829170 8.135096 7.910537 12.682272 9.047105 31 C 4.500106 6.782040 6.560217 11.426406 7.714701 32 H 7.059238 8.501428 7.732765 10.104707 8.038729 33 H 5.474127 7.182619 7.017606 11.440359 8.010748 34 H 2.470340 4.214162 3.203513 7.088257 3.802761 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718476 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580277 2.144399 41 H 4.847959 7.102641 6.268698 9.801420 6.920523 42 H 7.580116 9.971413 9.579861 13.921148 10.586350 43 H 6.474606 8.684666 8.601620 13.555054 9.808999 44 H 3.044610 4.662557 4.599594 9.535375 5.744005 45 H 2.631778 3.929872 3.455214 7.854303 4.314530 46 H 2.745161 4.782387 4.140483 8.473152 5.014414 47 H 2.699091 4.526491 4.395808 9.382255 5.560886 48 H 3.427878 5.713610 5.374977 10.150572 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053876 8.999570 7.885030 6.674432 27 C 8.706660 9.618992 9.369389 8.139039 7.046754 28 C 10.083647 11.000476 10.732936 9.484243 8.412846 29 C 10.820409 11.833990 11.694232 10.505094 9.356405 30 C 10.279639 11.387076 11.407663 10.316496 9.085666 31 C 8.923652 10.050477 10.126483 9.084956 7.825981 32 H 8.966065 9.529743 9.243965 8.345824 7.705001 33 H 8.978200 10.028529 10.214694 9.380332 8.252582 34 H 5.149257 6.027635 5.844140 4.703365 3.517858 35 H 6.802474 8.064206 8.377840 7.511493 6.139663 36 H 2.909833 4.235137 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286435 9.087108 8.705375 7.418605 6.423744 42 H 11.894969 12.899890 12.734366 11.525820 10.396846 43 H 10.990516 12.148164 12.253517 11.212310 9.951646 44 H 6.707976 7.877703 8.206618 7.445466 6.197637 45 H 5.310518 6.356017 6.568108 5.796627 4.630860 46 H 6.362733 7.338473 7.212655 6.061767 4.842058 47 H 6.749215 7.894680 8.044769 7.085185 5.784604 48 H 7.780702 8.868337 8.852770 7.736761 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138607 5.137611 5.712819 6.259549 6.255123 33 H 3.393939 4.307556 4.737208 4.448566 3.558036 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.234996 8.256597 9.528860 9.938521 9.113535 37 H 8.326271 9.154270 10.513627 11.135779 10.472812 38 H 10.034509 10.646454 12.028847 12.830301 12.335248 39 H 8.101011 8.172760 9.469648 10.584636 10.536082 40 H 5.845600 6.097637 7.445844 8.444683 8.270155 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176232 5.237014 4.263451 45 H 3.443755 4.433334 5.668848 6.124753 5.451762 46 H 3.360043 3.611729 4.716620 5.485256 5.324350 47 H 3.995952 4.611066 5.522613 5.912996 5.448143 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717552 0.000000 33 H 2.932060 4.152755 0.000000 34 H 4.416203 5.388314 5.246279 0.000000 35 H 2.804265 7.004576 4.399251 3.488746 0.000000 36 H 7.763674 9.348860 8.016682 5.250538 5.199776 37 H 9.098738 9.414949 9.050798 5.696823 6.828834 38 H 10.984101 10.351113 10.832922 7.057652 8.936630 39 H 9.377300 8.350022 9.752792 4.963887 8.038058 40 H 7.067226 7.169657 7.724629 2.690962 5.585010 41 H 3.358322 5.064621 5.006844 3.154355 4.414025 42 H 3.376736 6.943123 5.222334 6.904331 5.947166 43 H 2.129381 6.933838 3.785097 6.532442 4.530476 44 H 2.971966 5.153378 2.541279 3.533719 2.451191 45 H 4.130996 4.682293 3.705185 2.395450 3.255569 46 H 4.353281 7.438487 6.391995 2.552903 3.054030 47 H 4.500953 8.579677 6.691650 3.837275 2.508572 48 H 3.199572 7.595246 5.774955 3.652593 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263605 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844818 10.138268 7.348355 5.422628 42 H 10.993725 12.213782 13.900973 11.566650 9.466203 43 H 9.610347 11.099126 13.062658 11.485650 9.182380 44 H 5.522572 6.719500 8.685151 7.983043 5.777114 45 H 4.826495 5.503194 7.206621 6.318398 4.272152 46 H 5.800005 6.802141 8.358524 6.287374 3.970889 47 H 5.429662 6.936603 8.818333 7.499824 5.133164 48 H 6.718197 8.072400 9.857022 7.990552 5.625157 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657640 6.246479 4.715570 0.000000 45 H 4.478322 7.181636 6.118503 1.767085 0.000000 46 H 3.371500 6.436921 6.187930 4.651637 4.331922 47 H 4.720204 6.816436 6.074745 4.766713 4.906410 48 H 3.315797 5.104006 4.705293 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497882613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099361581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000009 -0.000019 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3089 1576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000005729 0.000002227 2 9 0.000002881 0.000004324 0.000002033 3 9 -0.000002794 -0.000002412 -0.000001247 4 8 -0.000001030 -0.000001388 -0.000000587 5 7 0.000004548 -0.000001322 0.000000158 6 7 0.000004665 -0.000003703 -0.000000797 7 7 0.000007416 -0.000003155 -0.000000231 8 7 -0.000001446 0.000001292 0.000000342 9 7 -0.000003634 -0.000007489 -0.000003347 10 6 0.000006250 -0.000004645 -0.000001159 11 6 0.000006540 -0.000000931 0.000000240 12 6 0.000003137 0.000000597 0.000000605 13 6 0.000000223 0.000000896 0.000000380 14 6 -0.000001070 0.000003213 0.000001088 15 6 -0.000004081 0.000003341 0.000000807 16 6 -0.000000974 0.000003125 0.000001100 17 6 -0.000000188 0.000004091 0.000001575 18 6 -0.000001151 0.000001643 0.000000483 19 6 -0.000003265 -0.000005880 -0.000002665 20 6 -0.000001647 -0.000000199 -0.000000295 21 6 -0.000000835 -0.000000065 -0.000000096 22 6 -0.000001379 -0.000001833 -0.000000912 23 6 -0.000002676 -0.000003990 -0.000001858 24 6 -0.000003518 -0.000004221 -0.000002086 25 6 -0.000002859 -0.000002388 -0.000001240 26 6 0.000000160 0.000000843 0.000000310 27 6 -0.000001286 -0.000000866 -0.000000455 28 6 -0.000001351 -0.000000733 -0.000000565 29 6 -0.000000069 0.000001012 0.000000423 30 6 0.000001353 0.000002731 0.000001265 31 6 0.000001492 0.000002587 0.000001102 32 1 0.000006596 -0.000006719 -0.000001762 33 1 0.000006897 0.000000891 0.000001195 34 1 -0.000001342 -0.000001133 -0.000000687 35 1 -0.000000113 0.000004774 0.000001845 36 1 0.000000133 0.000004861 0.000001903 37 1 0.000000163 0.000001601 0.000000638 38 1 -0.000000780 -0.000001696 -0.000000759 39 1 -0.000004441 -0.000005877 -0.000002808 40 1 -0.000003530 -0.000002558 -0.000001395 41 1 -0.000002298 -0.000002264 -0.000001128 42 1 -0.000000180 0.000001047 0.000000388 43 1 0.000002415 0.000004170 0.000001903 44 1 0.000004142 0.000002340 0.000001434 45 1 0.000003154 0.000000020 0.000000394 46 1 -0.000005081 0.000001780 0.000000063 47 1 -0.000005011 0.000005066 0.000001348 48 1 -0.000004241 0.000003493 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002803 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 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= -7.73D-12 DEPred=-2.22D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00236 0.00292 0.00347 0.00689 Eigenvalues --- 0.00845 0.01119 0.01317 0.01682 0.01757 Eigenvalues --- 0.01828 0.01881 0.01941 0.02114 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02243 Eigenvalues --- 0.02248 0.02256 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02309 0.02314 0.02322 0.02561 Eigenvalues --- 0.02609 0.02644 0.03817 0.04519 0.04705 Eigenvalues --- 0.04849 0.04971 0.05383 0.05462 0.05607 Eigenvalues --- 0.05696 0.05963 0.05982 0.06574 0.06883 Eigenvalues --- 0.07514 0.08302 0.08562 0.09609 0.12730 Eigenvalues --- 0.15374 0.15574 0.15698 0.15893 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16019 0.16068 0.16136 0.16376 0.17029 Eigenvalues --- 0.19090 0.19388 0.20525 0.22046 0.22246 Eigenvalues --- 0.22751 0.22921 0.23065 0.23584 0.24000 Eigenvalues --- 0.24171 0.24586 0.24942 0.24994 0.25098 Eigenvalues --- 0.25222 0.25614 0.25816 0.26180 0.26293 Eigenvalues --- 0.29425 0.30046 0.30378 0.31209 0.32609 Eigenvalues --- 0.33612 0.34256 0.34720 0.34951 0.35014 Eigenvalues --- 0.35074 0.35138 0.35341 0.35838 0.35949 Eigenvalues --- 0.35970 0.35994 0.36028 0.36068 0.36200 Eigenvalues --- 0.36399 0.36477 0.36570 0.37019 0.38501 Eigenvalues --- 0.39064 0.40207 0.41291 0.42265 0.42909 Eigenvalues --- 0.43159 0.43831 0.46104 0.46259 0.46843 Eigenvalues --- 0.47191 0.47496 0.47597 0.47917 0.48306 Eigenvalues --- 0.48846 0.49348 0.50190 0.52464 0.52681 Eigenvalues --- 0.53469 0.53944 0.54527 0.55882 0.60158 Eigenvalues --- 0.63780 0.67353 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.15459704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19511301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 -0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85099 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93426 -0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79725 -0.00000 0.00000 -0.00003 -0.00003 2.79721 D16 0.75028 -0.00000 0.00000 -0.00003 -0.00003 0.75024 D17 1.70803 -0.00000 0.00000 -0.00003 -0.00003 1.70800 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00629 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.669280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103225 6.706998 2 9 0 -1.697906 11.030883 3.033307 3 9 0 2.321195 9.169581 -0.074190 4 8 0 1.177296 8.315299 4.492413 5 7 0 1.079624 11.286695 4.980750 6 7 0 2.365458 11.070336 5.325369 7 7 0 2.158495 13.025120 4.211848 8 7 0 -0.480521 7.326300 6.511774 9 7 0 3.577075 4.015009 12.028552 10 6 0 2.968277 12.140127 4.843976 11 6 0 0.977176 12.448413 4.315614 12 6 0 0.046906 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262536 7.089608 3.487108 16 6 0 -1.427917 7.895401 5.824341 17 6 0 -2.170520 7.374884 8.072314 18 6 0 -0.877206 7.027844 7.795480 19 6 0 2.820740 4.525147 11.313040 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209379 6.270691 10.078583 22 6 0 0.686360 5.659785 10.934057 23 6 0 1.889811 5.153189 10.432536 24 6 0 2.181376 5.264853 9.070363 25 6 0 1.275709 5.875501 8.223204 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221357 9.171555 1.995047 28 6 0 1.317751 9.627879 0.693665 29 6 0 0.424144 10.533349 0.153397 30 6 0 -0.604216 11.000349 0.960185 31 6 0 -0.697885 10.542415 2.259048 32 1 0 4.028982 12.289476 4.960066 33 1 0 0.037379 12.824336 3.946946 34 1 0 0.991752 7.853998 5.328314 35 1 0 -2.085139 8.975112 4.125326 36 1 0 -2.727344 7.232268 8.982049 37 1 0 -1.127593 6.672447 10.482508 38 1 0 0.464474 5.577863 11.987991 39 1 0 3.110686 4.872337 8.683952 40 1 0 1.494908 5.956722 7.169165 41 1 0 1.937667 8.464642 2.381741 42 1 0 0.534647 10.864778 -0.868138 43 1 0 -1.328740 11.713580 0.596322 44 1 0 -0.907565 10.831531 5.209472 45 1 0 0.199144 9.921064 6.243318 46 1 0 -0.412134 6.452171 3.721683 47 1 0 -2.178080 6.518166 3.627621 48 1 0 -1.197696 7.387433 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647018 4.215469 4.784576 0.000000 5 N 5.382601 3.401860 5.619261 3.012841 0.000000 6 N 6.202008 4.665408 5.724514 3.113804 1.348681 7 N 7.487679 4.498641 5.767301 4.819116 2.185702 8 N 2.551100 5.225485 7.390685 2.793616 4.523585 9 N 9.328366 12.568308 13.214508 9.002490 10.430062 10 C 7.364403 5.126618 5.781973 4.237985 2.077032 11 C 6.296976 3.287821 5.641587 4.141731 1.342568 12 C 3.966828 2.903772 5.893348 2.414963 1.442450 13 C 3.993445 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752981 3.991132 5.463723 2.909594 5.033113 16 C 1.731160 4.206426 7.104369 2.955923 4.301196 17 C 1.711866 6.243500 9.474280 4.990786 5.951762 18 C 2.538383 6.275043 8.760623 4.097410 5.467147 19 C 8.171579 11.458479 12.308100 7.974152 9.425917 20 C 3.975438 7.546970 9.488401 4.770951 6.242647 21 C 4.688189 8.631979 10.857540 6.108075 7.267030 22 C 6.059615 9.846587 11.669312 6.984808 8.201136 23 C 6.749029 10.107799 11.256500 6.766954 8.246106 24 C 6.283987 9.205541 9.944310 5.592050 7.362158 25 C 4.971897 7.896542 8.988368 4.458822 6.311337 26 C 5.204121 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021578 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833863 2.344125 3.602732 4.781205 4.368325 31 C 5.531239 1.355772 4.055061 3.669369 3.334839 32 H 8.283904 6.172009 6.163927 4.913745 3.115238 33 H 6.208877 2.657522 5.894284 4.682772 2.125879 34 H 4.138687 4.753306 5.717100 0.972602 3.451367 35 H 2.844896 2.359799 6.090118 3.348670 4.011346 36 H 2.442362 7.132794 10.547814 6.047809 6.851406 37 H 4.410464 8.649383 11.383044 6.625157 7.512152 38 H 6.753030 10.705031 12.721795 8.011576 9.059282 39 H 7.106785 9.642616 9.787475 5.758557 7.680033 40 H 4.915181 7.283302 7.966894 3.581726 5.776697 41 H 6.501268 4.497501 2.583724 2.248423 3.931293 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269938 2.557587 4.499282 5.745263 5.020524 44 H 3.696801 2.323807 6.411244 3.345481 2.051440 45 H 3.624948 3.890330 6.706618 2.569227 2.057734 46 H 4.223793 4.805379 5.409626 2.567402 5.213752 47 H 3.538344 4.576941 6.401319 3.903345 5.931481 48 H 4.648446 3.724839 4.678733 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807055 12.012300 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863071 0.000000 11 C 2.201369 1.318663 5.760559 11.720545 2.082952 12 C 2.440317 3.587320 3.289168 9.910080 3.468047 13 C 3.198289 4.419694 2.953878 9.960637 4.224020 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691023 6.889050 3.133077 10.287432 6.726709 16 C 4.971809 6.463475 1.301537 8.865642 6.189131 17 C 6.463526 8.097453 2.300814 7.744380 7.716019 18 C 5.740911 7.617429 1.376349 6.843734 7.045179 19 C 8.882510 11.095722 6.465055 1.159414 9.992921 20 C 6.220559 8.289058 2.455743 5.377780 7.515890 21 C 7.229068 9.254605 3.729606 4.819514 8.482269 22 C 7.971876 10.079853 4.867799 3.501348 9.181016 23 C 7.830838 10.036755 5.070824 2.586423 9.011792 24 C 6.911042 9.155733 4.228669 3.501567 8.108696 25 C 6.047422 8.245443 2.849237 4.820622 7.316386 26 C 3.621263 4.165705 4.409947 11.310341 4.258540 27 C 4.000673 4.543390 5.167415 11.524348 4.469961 28 C 4.962969 4.962429 6.510103 12.848678 5.124520 29 C 5.550346 5.068324 7.178616 13.908595 5.572780 30 C 5.280028 4.722879 6.658384 13.739976 5.398670 31 C 4.366359 4.258656 5.336321 12.503020 4.761857 32 H 2.094531 2.144697 6.883061 10.891948 1.077440 33 H 3.224362 2.147002 6.088921 12.467800 3.140536 34 H 3.497414 5.417406 1.961283 8.143397 4.744695 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351102 8.954517 3.340556 7.705688 8.582005 37 H 7.624888 9.511888 4.075899 5.620154 8.858032 38 H 8.841466 10.899530 5.825719 3.483165 10.018447 39 H 7.088769 9.347420 4.861796 3.484089 8.221099 40 H 5.505133 7.690794 2.492033 5.631990 6.768442 41 H 3.954440 4.918944 4.919413 10.749319 4.542460 42 H 6.461707 5.754147 8.247090 14.916445 6.338558 43 H 6.035291 5.191625 7.413519 14.629795 6.057133 44 H 3.283768 3.899719 3.763642 10.633758 4.107086 45 H 2.618467 4.195365 2.695703 8.930893 3.814511 46 H 5.622657 7.074747 2.924617 9.531927 6.711152 47 H 6.651942 7.841406 3.442837 10.486337 7.718222 48 H 5.879871 6.795544 4.132800 11.228137 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054182 4.644499 4.772220 3.903889 4.682941 18 C 6.703041 4.263522 4.238385 3.656511 4.326010 19 C 10.730370 8.835954 8.881157 8.881419 9.192106 20 C 7.544427 5.242690 5.249811 4.912711 5.438182 21 C 8.531352 6.309992 6.508862 6.131030 6.725125 22 C 9.485453 7.381143 7.567834 7.321306 7.829408 23 C 9.563991 7.548626 7.585022 7.508312 7.869306 24 C 8.698348 6.686778 6.541385 6.558235 6.809038 25 C 7.652551 5.486611 5.287195 5.200071 5.508843 26 C 3.289658 2.527684 1.516853 2.516192 3.004263 27 C 4.022742 3.635859 2.525835 3.555051 3.567979 28 C 4.603251 4.771022 3.793505 4.696190 4.572092 29 C 4.614907 5.106163 4.334264 5.072574 5.081129 30 C 3.982035 4.384013 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118971 6.635845 7.563623 33 H 1.077243 2.824365 3.702394 4.709082 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157480 1.089607 2.153863 36 H 7.918790 5.584694 5.821963 4.936893 5.688619 37 H 8.707607 6.489513 6.815477 6.306815 7.009126 38 H 10.311774 8.253923 8.534797 8.253645 8.805280 39 H 9.001731 7.131007 6.869994 7.025348 7.144827 40 H 7.110052 4.979889 4.552403 4.566398 4.737560 41 H 4.531317 3.894746 2.722406 3.780366 3.654292 42 H 5.438292 6.153166 5.413616 6.115860 6.037379 43 H 4.437383 5.042180 4.676268 5.095393 5.453636 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087350 2.157229 2.846463 4.213116 46 H 6.183676 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498511 2.163458 1.088352 48 H 5.818377 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734810 27 C 4.828118 7.187909 6.530274 10.534331 7.363073 28 C 6.071575 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911646 8.507849 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682278 9.047106 31 C 4.500105 6.782033 6.560216 11.426417 7.714704 32 H 7.059222 8.501361 7.732724 10.104698 8.038694 33 H 5.474131 7.182619 7.017620 11.440409 8.010774 34 H 2.470336 4.214149 3.203505 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144398 41 H 4.847957 7.102633 6.268689 9.801405 6.920512 42 H 7.580115 9.971408 9.579857 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555065 9.809003 44 H 3.044617 4.662546 4.599608 9.535422 5.744032 45 H 2.631764 3.929831 3.455207 7.854348 4.314546 46 H 2.745159 4.782396 4.140473 8.473110 5.014392 47 H 2.699093 4.526513 4.395804 9.382217 5.560869 48 H 3.427878 5.713620 5.374971 10.150540 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999572 7.885047 6.674450 27 C 8.706640 9.618973 9.369382 8.139045 7.046762 28 C 10.083627 11.000457 10.732927 9.484246 8.412851 29 C 10.820394 11.833976 11.694229 10.505103 9.356414 30 C 10.279628 11.387069 11.407668 10.316513 9.085683 31 C 8.923642 10.050472 10.126491 9.084977 7.826002 32 H 8.965974 9.529663 9.243948 8.345868 7.705041 33 H 8.978202 10.028543 10.214738 9.380400 8.252644 34 H 5.149236 6.027618 5.844139 4.703382 3.517878 35 H 6.802473 8.064206 8.377841 7.511496 6.139665 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286411 9.087084 8.705361 7.418605 6.423747 42 H 11.894953 12.899875 12.734361 11.525827 10.396853 43 H 10.990508 12.148161 12.253526 11.212330 9.951665 44 H 6.707978 7.877717 8.206660 7.445531 6.197701 45 H 5.310497 6.356014 6.568146 5.796700 4.630931 46 H 6.362722 7.338454 7.212618 6.061716 4.842009 47 H 6.749218 7.894672 8.044736 7.085132 5.784554 48 H 7.780695 8.868323 8.852742 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138645 5.137657 5.712884 6.259624 6.255192 33 H 3.393894 4.307496 4.737143 4.448508 3.557993 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938222 4.876686 4.949830 4.038915 36 H 7.234986 8.256589 9.528854 9.938516 9.113529 37 H 8.326242 9.154239 10.513598 11.135752 10.472789 38 H 10.034490 10.646428 12.028820 12.830280 12.335233 39 H 8.101040 8.172778 9.469662 10.584655 10.536111 40 H 5.845634 6.097661 7.445863 8.444705 8.270184 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443756 4.433338 5.668852 6.124757 5.451765 46 H 3.360045 3.611732 4.716621 5.485256 5.324349 47 H 3.995952 4.611067 5.522612 5.912994 5.448140 48 H 2.664145 3.038881 3.795290 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717603 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416204 5.388305 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763666 9.348777 8.016681 5.250524 5.199778 37 H 9.098714 9.414810 9.050771 5.696789 6.828831 38 H 10.984088 10.351000 10.832921 7.057628 8.936629 39 H 9.377334 8.350122 9.752883 4.963919 8.038062 40 H 7.067260 7.169757 7.724713 2.691013 5.585013 41 H 3.358322 5.064653 5.006784 3.154351 4.414027 42 H 3.376736 6.943205 5.222277 6.904329 5.947167 43 H 2.129381 6.933909 3.785069 6.532442 4.530476 44 H 2.971962 5.153377 2.541291 3.533728 2.451193 45 H 4.130997 4.682283 3.705196 2.395459 3.255559 46 H 4.353280 7.438496 6.391970 2.552896 3.054031 47 H 4.500950 8.579688 6.691637 3.837270 2.508572 48 H 3.199570 7.595272 5.774927 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844784 10.138236 7.348367 5.422649 42 H 10.993720 12.213756 13.900951 11.566666 9.466222 43 H 9.610341 11.099106 13.062647 11.485681 9.182410 44 H 5.522556 6.719472 8.685150 7.983129 5.777200 45 H 4.826448 5.503134 7.206599 6.318499 4.272260 46 H 5.800017 6.802144 8.358511 6.287309 3.970820 47 H 5.429690 6.936628 8.818337 7.499753 5.133089 48 H 6.718212 8.072404 9.857013 7.990503 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715565 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371505 6.436920 6.187928 4.651641 4.331919 47 H 4.720207 6.816434 6.074740 4.766716 4.906402 48 H 3.315799 5.104004 4.705289 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496462033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097941040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000007 0.000019 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2891. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2750 392. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000162 0.000005645 0.000002213 2 9 0.000002938 0.000004288 0.000001982 3 9 -0.000002704 -0.000002457 -0.000001313 4 8 -0.000000979 -0.000001280 -0.000000710 5 7 0.000004945 -0.000001123 0.000000078 6 7 0.000004603 -0.000003838 -0.000000955 7 7 0.000007383 -0.000003056 -0.000000319 8 7 -0.000001461 0.000001262 0.000000230 9 7 -0.000003633 -0.000007469 -0.000003304 10 6 0.000006183 -0.000004717 -0.000000996 11 6 0.000006354 -0.000001052 0.000000479 12 6 0.000003183 0.000000604 0.000000626 13 6 0.000000103 0.000000656 0.000000254 14 6 -0.000001066 0.000003274 0.000001103 15 6 -0.000004096 0.000003419 0.000000817 16 6 -0.000000944 0.000003227 0.000001154 17 6 -0.000000349 0.000004027 0.000001509 18 6 -0.000001062 0.000001766 0.000000595 19 6 -0.000003274 -0.000005847 -0.000002753 20 6 -0.000001626 -0.000000274 -0.000000298 21 6 -0.000000900 -0.000000020 -0.000000079 22 6 -0.000001378 -0.000001925 -0.000000896 23 6 -0.000002621 -0.000004036 -0.000001847 24 6 -0.000003396 -0.000004227 -0.000001973 25 6 -0.000002923 -0.000002343 -0.000001296 26 6 0.000000194 0.000000845 0.000000344 27 6 -0.000001291 -0.000000877 -0.000000443 28 6 -0.000001386 -0.000000745 -0.000000387 29 6 -0.000000040 0.000001024 0.000000342 30 6 0.000001316 0.000002777 0.000001271 31 6 0.000001387 0.000002665 0.000001209 32 1 0.000006626 -0.000006730 -0.000001807 33 1 0.000006886 0.000000932 0.000001196 34 1 -0.000001365 -0.000001266 -0.000000542 35 1 -0.000000102 0.000004755 0.000001818 36 1 0.000000114 0.000004889 0.000001897 37 1 0.000000166 0.000001537 0.000000622 38 1 -0.000000802 -0.000001708 -0.000000752 39 1 -0.000004457 -0.000005829 -0.000002806 40 1 -0.000003507 -0.000002510 -0.000001418 41 1 -0.000002327 -0.000002268 -0.000001179 42 1 -0.000000193 0.000001060 0.000000362 43 1 0.000002437 0.000004163 0.000001899 44 1 0.000004061 0.000002361 0.000001396 45 1 0.000003141 0.000000100 0.000000420 46 1 -0.000005040 0.000001760 0.000000077 47 1 -0.000005001 0.000005058 0.000001344 48 1 -0.000004259 0.000003507 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -4.55D-13 DEPred=-2.67D-11 R= 1.70D-02 Trust test= 1.70D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00239 0.00321 0.00356 0.00687 Eigenvalues --- 0.00848 0.01127 0.01326 0.01683 0.01762 Eigenvalues --- 0.01831 0.01890 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02233 0.02245 Eigenvalues --- 0.02247 0.02256 0.02264 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02314 0.02322 0.02564 Eigenvalues --- 0.02614 0.02654 0.03839 0.04520 0.04709 Eigenvalues --- 0.04850 0.04972 0.05384 0.05465 0.05607 Eigenvalues --- 0.05697 0.05970 0.06003 0.06581 0.06945 Eigenvalues --- 0.07531 0.08330 0.08577 0.09612 0.12744 Eigenvalues --- 0.15419 0.15587 0.15710 0.15892 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16024 0.16069 0.16138 0.16385 0.17024 Eigenvalues --- 0.19105 0.19393 0.20552 0.22047 0.22248 Eigenvalues --- 0.22782 0.22927 0.23071 0.23589 0.23998 Eigenvalues --- 0.24173 0.24587 0.24944 0.24996 0.25100 Eigenvalues --- 0.25217 0.25634 0.25827 0.26215 0.26329 Eigenvalues --- 0.29482 0.30048 0.30394 0.31246 0.32619 Eigenvalues --- 0.33628 0.34236 0.34736 0.34954 0.35014 Eigenvalues --- 0.35079 0.35146 0.35352 0.35840 0.35949 Eigenvalues --- 0.35971 0.35994 0.36028 0.36072 0.36208 Eigenvalues --- 0.36400 0.36478 0.36573 0.37017 0.38509 Eigenvalues --- 0.39082 0.40193 0.41311 0.42264 0.42912 Eigenvalues --- 0.43192 0.43830 0.46106 0.46263 0.46842 Eigenvalues --- 0.47208 0.47511 0.47601 0.47922 0.48323 Eigenvalues --- 0.48845 0.49367 0.50204 0.52453 0.52691 Eigenvalues --- 0.53513 0.53960 0.54534 0.55879 0.60166 Eigenvalues --- 0.63780 0.67325 1.28672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.51279077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51019 0.48981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 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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 0.000024 0.000004 NO Predicted change in Energy=-2.196133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103206 6.706992 2 9 0 -1.697895 11.030894 3.033319 3 9 0 2.321182 9.169574 -0.074199 4 8 0 1.177293 8.315285 4.492406 5 7 0 1.079638 11.286686 4.980746 6 7 0 2.365476 11.070317 5.325339 7 7 0 2.158502 13.025115 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015038 12.028566 10 6 0 2.968292 12.140111 4.843948 11 6 0 0.977183 12.448412 4.315626 12 6 0 0.046919 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262549 7.089614 3.487106 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170530 7.374864 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525169 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209400 6.270660 10.078579 22 6 0 0.686342 5.659762 10.934055 23 6 0 1.889812 5.153203 10.432544 24 6 0 2.181394 5.264896 9.070377 25 6 0 1.275725 5.875537 8.223215 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221350 9.171548 1.995042 28 6 0 1.317743 9.627877 0.693661 29 6 0 0.424142 10.533355 0.153400 30 6 0 -0.604213 11.000360 0.960193 31 6 0 -0.697880 10.542422 2.259055 32 1 0 4.029000 12.289454 4.960020 33 1 0 0.037381 12.824344 3.946979 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727357 7.232242 8.982039 37 1 0 -1.127630 6.672386 10.482497 38 1 0 0.464442 5.577817 11.987985 39 1 0 3.110720 4.872410 8.683973 40 1 0 1.494938 5.956780 7.169180 41 1 0 1.937656 8.464629 2.381731 42 1 0 0.534642 10.864787 -0.868134 43 1 0 -1.328732 11.713597 0.596336 44 1 0 -0.907550 10.831527 5.209484 45 1 0 0.199164 9.921054 6.243318 46 1 0 -0.412149 6.452172 3.721675 47 1 0 -2.178096 6.518177 3.627620 48 1 0 -1.197712 7.387441 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382622 3.401851 5.619258 3.012845 0.000000 6 N 6.202037 4.665394 5.724491 3.113801 1.348681 7 N 7.487698 4.498626 5.767307 4.819127 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523581 9 N 9.328367 12.568296 13.214517 9.002490 10.430046 10 C 7.364429 5.126601 5.781955 4.237989 2.077032 11 C 6.296991 3.287812 5.641602 4.141743 1.342568 12 C 3.966848 2.903771 5.893347 2.414963 1.442451 13 C 3.993453 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752969 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474282 4.990792 5.951781 18 C 2.538383 6.275042 8.760626 4.097414 5.467153 19 C 8.171579 11.458469 12.308108 7.974153 9.425903 20 C 3.975438 7.546966 9.488407 4.770954 6.242647 21 C 4.688188 8.631983 10.857552 6.108088 7.267051 22 C 6.059615 9.846587 11.669325 6.984818 8.201149 23 C 6.749029 10.107790 11.256508 6.766955 8.246096 24 C 6.283988 9.205525 9.944311 5.592040 7.362126 25 C 4.971899 7.896527 8.988367 4.458811 6.311306 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368316 31 C 5.531245 1.355772 4.055061 3.669369 3.334831 32 H 8.283933 6.171991 6.163899 4.913747 3.115238 33 H 6.208885 2.657522 5.894316 4.682788 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132799 10.547817 6.047816 6.851428 37 H 4.410462 8.649396 11.383061 6.625178 7.512194 38 H 6.753029 10.705036 12.721811 8.011591 9.059308 39 H 7.106787 9.642593 9.787470 5.758539 7.679982 40 H 4.915184 7.283280 7.966886 3.581699 5.776644 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889348 43 H 7.269943 2.557587 4.499282 5.745263 5.020514 44 H 3.696817 2.323809 6.411248 3.345481 2.051440 45 H 3.624977 3.890331 6.706616 2.569226 2.057735 46 H 4.223782 4.805380 5.409624 2.567401 5.213753 47 H 3.538325 4.576943 6.401318 3.903343 5.931481 48 H 4.648435 3.724840 4.678733 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807049 12.012285 7.606812 0.000000 10 C 1.318932 1.355930 6.152131 10.863065 0.000000 11 C 2.201369 1.318663 5.760554 11.720526 2.082952 12 C 2.440317 3.587320 3.289160 9.910062 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691017 6.889051 3.133085 10.287448 6.726705 16 C 4.971817 6.463478 1.301537 8.865643 6.189137 17 C 6.463557 8.097471 2.300814 7.744381 7.716047 18 C 5.740928 7.617436 1.376349 6.843735 7.045194 19 C 8.882507 11.095710 6.465056 1.159414 9.992918 20 C 6.220571 8.289060 2.455743 5.377781 7.515901 21 C 7.229107 9.254631 3.729608 4.819514 8.482307 22 C 7.971907 10.079871 4.867801 3.501348 9.181047 23 C 7.830839 10.036747 5.070826 2.586422 9.011793 24 C 6.911014 9.155701 4.228669 3.501567 8.108668 25 C 6.047395 8.245414 2.849237 4.820622 7.316360 26 C 3.621246 4.165705 4.409946 11.310339 4.258527 27 C 4.000653 4.543396 5.167416 11.524351 4.469948 28 C 4.962945 4.962431 6.510104 12.848683 5.124501 29 C 5.550321 5.068318 7.178617 13.908596 5.572755 30 C 5.280005 4.722866 6.658383 13.739972 5.398646 31 C 4.366340 4.258646 5.336319 12.503015 4.761838 32 H 2.094531 2.144697 6.883066 10.891948 1.077440 33 H 3.224362 2.147002 6.088913 12.467774 3.140536 34 H 3.497416 5.417414 1.961283 8.143397 4.744701 35 H 5.063382 5.866721 3.314892 10.914406 6.005891 36 H 7.351138 8.954538 3.340556 7.705690 8.582039 37 H 7.624951 9.511936 4.075903 5.620153 8.858094 38 H 8.841513 10.899562 5.825721 3.483165 10.018495 39 H 7.088715 9.347367 4.861796 3.484090 8.221044 40 H 5.505075 7.690742 2.492031 5.631990 6.768387 41 H 3.954424 4.918955 4.919415 10.749326 4.542454 42 H 6.461680 5.754140 8.247091 14.916447 6.338532 43 H 6.035268 5.191608 7.413517 14.629789 6.057107 44 H 3.283770 3.899717 3.763630 10.633734 4.107086 45 H 2.618473 4.195365 2.695695 8.930870 3.814514 46 H 5.622652 7.074751 2.924627 9.531947 6.711150 47 H 6.651938 7.841406 3.442845 10.486355 7.718219 48 H 5.879861 6.795544 4.132806 11.228154 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644512 4.772226 3.903889 4.682934 18 C 6.703042 4.263523 4.238387 3.656512 4.326012 19 C 10.730352 8.835937 8.881153 8.881421 9.192120 20 C 7.544422 5.242685 5.249811 4.912713 5.438188 21 C 8.531367 6.310003 6.508871 6.131033 6.725126 22 C 9.485461 7.381147 7.567840 7.321309 7.829413 23 C 9.563977 7.548612 7.585019 7.508314 7.869319 24 C 8.698315 6.686748 6.541373 6.558236 6.809057 25 C 7.652520 5.486582 5.287182 5.200072 5.508861 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022756 3.635859 2.525835 3.555050 3.567978 28 C 4.603263 4.771021 3.793505 4.696190 4.572092 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709085 5.898173 34 H 4.704730 2.636490 1.919518 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918804 5.584709 5.821970 4.936893 5.688611 37 H 8.707641 6.489541 6.815495 6.306819 7.009121 38 H 10.311793 8.253936 8.534808 8.253648 8.805281 39 H 9.001681 7.130963 6.869974 7.025348 7.144852 40 H 7.110002 4.979842 4.552378 4.566398 4.737586 41 H 4.531334 3.894747 2.722406 3.780365 3.654290 42 H 5.438297 6.153165 5.413616 6.115859 6.037379 43 H 4.437377 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087350 2.157230 2.846467 4.213118 46 H 6.183682 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258216 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877208 8.739275 29 C 6.522922 8.911649 8.507851 12.898830 9.517894 30 C 5.829169 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059230 8.501394 7.732744 10.104702 8.038711 33 H 5.474129 7.182621 7.017614 11.440386 8.010763 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847957 7.102636 6.268693 9.801411 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474606 8.684664 8.601620 13.555060 9.809001 44 H 3.044614 4.662552 4.599602 9.535400 5.744020 45 H 2.631771 3.929852 3.455211 7.854327 4.314539 46 H 2.745160 4.782392 4.140477 8.473130 5.014402 47 H 2.699091 4.526502 4.395805 9.382234 5.560876 48 H 3.427878 5.713615 5.374974 10.150555 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053872 8.999571 7.885038 6.674440 27 C 8.706650 9.618983 9.369385 8.139040 7.046757 28 C 10.083638 11.000467 10.732931 9.484243 8.412847 29 C 10.820402 11.833984 11.694230 10.505097 9.356408 30 C 10.279635 11.387074 11.407666 10.316503 9.085674 31 C 8.923649 10.050476 10.126488 9.084966 7.825991 32 H 8.966022 9.529705 9.243956 8.345843 7.705017 33 H 8.978206 10.028540 10.214718 9.380365 8.252612 34 H 5.149248 6.027628 5.844140 4.703373 3.517867 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418604 6.423744 42 H 11.894962 12.899883 12.734363 11.525822 10.396848 43 H 10.990514 12.148164 12.253522 11.212320 9.951655 44 H 6.707980 7.877713 8.206640 7.445498 6.197669 45 H 5.310511 6.356018 6.568128 5.796663 4.630894 46 H 6.362726 7.338462 7.212635 6.061741 4.842034 47 H 6.749214 7.894673 8.044750 7.085158 5.784579 48 H 7.780698 8.868329 8.852756 7.736741 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138628 5.137637 5.712855 6.259591 6.255161 33 H 3.393914 4.307524 4.737173 4.448534 3.558013 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234991 8.256593 9.528857 9.938519 9.113532 37 H 8.326259 9.154257 10.513614 11.135768 10.472803 38 H 10.034502 10.646442 12.028835 12.830292 12.335242 39 H 8.101024 8.172767 9.469653 10.584644 10.536095 40 H 5.845615 6.097647 7.445851 8.444692 8.270167 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611730 4.716619 5.485255 5.324349 47 H 3.995952 4.611066 5.522612 5.912995 5.448142 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717580 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388310 5.246270 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763671 9.348817 8.016683 5.250531 5.199777 37 H 9.098729 9.414884 9.050792 5.696807 6.828834 38 H 10.984096 10.351060 10.832927 7.057641 8.936630 39 H 9.377316 8.350067 9.752835 4.963902 8.038059 40 H 7.067241 7.169701 7.724668 2.690985 5.585011 41 H 3.358322 5.064639 5.006812 3.154352 4.414025 42 H 3.376736 6.943168 5.222303 6.904330 5.947166 43 H 2.129381 6.933876 3.785081 6.532442 4.530476 44 H 2.971964 5.153378 2.541286 3.533724 2.451192 45 H 4.130997 4.682287 3.705191 2.395455 3.255564 46 H 4.353280 7.438492 6.391981 2.552898 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774940 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844802 10.138252 7.348359 5.422636 42 H 10.993723 12.213772 13.900964 11.566656 9.466210 43 H 9.610344 11.099119 13.062655 11.485664 9.182393 44 H 5.522565 6.719491 8.685154 7.983085 5.777154 45 H 4.826472 5.503169 7.206614 6.318446 4.272203 46 H 5.800011 6.802141 8.358516 6.287341 3.970855 47 H 5.429676 6.936612 8.818332 7.499788 5.133127 48 H 6.718204 8.072401 9.857017 7.990528 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436920 6.187929 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906405 48 H 3.315798 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496696598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098175592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000000 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3492 3278. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 933 664. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000127 0.000005707 0.000002203 2 9 0.000002908 0.000004299 0.000002006 3 9 -0.000002740 -0.000002437 -0.000001285 4 8 -0.000001086 -0.000001360 -0.000000632 5 7 0.000004709 -0.000001320 0.000000110 6 7 0.000004568 -0.000003706 -0.000000875 7 7 0.000007494 -0.000003071 -0.000000303 8 7 -0.000001468 0.000001260 0.000000312 9 7 -0.000003638 -0.000007478 -0.000003321 10 6 0.000006266 -0.000004692 -0.000001079 11 6 0.000006422 -0.000000995 0.000000440 12 6 0.000003155 0.000000595 0.000000599 13 6 0.000000268 0.000000852 0.000000326 14 6 -0.000001126 0.000003182 0.000001096 15 6 -0.000004061 0.000003380 0.000000808 16 6 -0.000000935 0.000003188 0.000001102 17 6 -0.000000215 0.000004037 0.000001532 18 6 -0.000001116 0.000001706 0.000000578 19 6 -0.000003189 -0.000005921 -0.000002651 20 6 -0.000001642 -0.000000226 -0.000000318 21 6 -0.000000845 -0.000000035 -0.000000112 22 6 -0.000001401 -0.000001864 -0.000000888 23 6 -0.000002719 -0.000003972 -0.000001866 24 6 -0.000003452 -0.000004225 -0.000002086 25 6 -0.000002929 -0.000002365 -0.000001257 26 6 0.000000119 0.000000876 0.000000335 27 6 -0.000001307 -0.000000849 -0.000000455 28 6 -0.000001383 -0.000000724 -0.000000471 29 6 -0.000000066 0.000001020 0.000000384 30 6 0.000001358 0.000002734 0.000001262 31 6 0.000001505 0.000002577 0.000001190 32 1 0.000006599 -0.000006717 -0.000001790 33 1 0.000006871 0.000000897 0.000001172 34 1 -0.000001319 -0.000001178 -0.000000634 35 1 -0.000000117 0.000004763 0.000001833 36 1 0.000000126 0.000004870 0.000001895 37 1 0.000000162 0.000001587 0.000000631 38 1 -0.000000779 -0.000001698 -0.000000762 39 1 -0.000004447 -0.000005865 -0.000002802 40 1 -0.000003525 -0.000002536 -0.000001407 41 1 -0.000002297 -0.000002276 -0.000001157 42 1 -0.000000190 0.000001049 0.000000385 43 1 0.000002419 0.000004170 0.000001895 44 1 0.000004116 0.000002339 0.000001412 45 1 0.000003143 0.000000084 0.000000389 46 1 -0.000005074 0.000001775 0.000000067 47 1 -0.000005013 0.000005058 0.000001344 48 1 -0.000004254 0.000003506 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007494 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= 1.36D-11 DEPred=-2.20D-11 R=-6.21D-01 Trust test=-6.21D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00294 0.00345 0.00688 Eigenvalues --- 0.00845 0.01122 0.01320 0.01683 0.01757 Eigenvalues --- 0.01828 0.01884 0.01941 0.02114 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02233 0.02243 Eigenvalues --- 0.02248 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02314 0.02323 0.02562 Eigenvalues --- 0.02605 0.02647 0.03815 0.04519 0.04707 Eigenvalues --- 0.04850 0.04972 0.05384 0.05459 0.05607 Eigenvalues --- 0.05696 0.05966 0.05989 0.06569 0.06879 Eigenvalues --- 0.07516 0.08289 0.08555 0.09610 0.12730 Eigenvalues --- 0.15364 0.15551 0.15708 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16019 0.16070 0.16138 0.16379 0.17032 Eigenvalues --- 0.19105 0.19389 0.20591 0.22049 0.22248 Eigenvalues --- 0.22754 0.22916 0.23067 0.23584 0.24004 Eigenvalues --- 0.24185 0.24594 0.24945 0.24994 0.25102 Eigenvalues --- 0.25216 0.25645 0.25810 0.26191 0.26295 Eigenvalues --- 0.29435 0.30045 0.30380 0.31239 0.32598 Eigenvalues --- 0.33619 0.34244 0.34728 0.34951 0.35012 Eigenvalues --- 0.35073 0.35137 0.35346 0.35839 0.35949 Eigenvalues --- 0.35971 0.35994 0.36028 0.36071 0.36200 Eigenvalues --- 0.36398 0.36480 0.36573 0.37031 0.38514 Eigenvalues --- 0.39087 0.40190 0.41306 0.42267 0.42910 Eigenvalues --- 0.43162 0.43821 0.46100 0.46261 0.46834 Eigenvalues --- 0.47185 0.47482 0.47600 0.47922 0.48316 Eigenvalues --- 0.48846 0.49348 0.50205 0.52413 0.52669 Eigenvalues --- 0.53478 0.53943 0.54529 0.55881 0.60159 Eigenvalues --- 0.63743 0.67391 1.28641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.12683703D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11362834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 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0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000019 0.000004 NO Predicted change in Energy=-3.869497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103221 6.706996 2 9 0 -1.697903 11.030886 3.033310 3 9 0 2.321192 9.169580 -0.074192 4 8 0 1.177295 8.315295 4.492412 5 7 0 1.079627 11.286693 4.980750 6 7 0 2.365463 11.070331 5.325360 7 7 0 2.158495 13.025120 4.211848 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577076 4.015017 12.028556 10 6 0 2.968280 12.140123 4.843968 11 6 0 0.977176 12.448413 4.315619 12 6 0 0.046909 10.313814 5.240872 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262539 7.089609 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170523 7.374879 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820741 4.525153 11.313042 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209384 6.270685 10.078582 22 6 0 0.686356 5.659781 10.934056 23 6 0 1.889811 5.153193 10.432538 24 6 0 2.181379 5.264862 9.070366 25 6 0 1.275712 5.875509 8.223206 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221356 9.171553 1.995046 28 6 0 1.317749 9.627879 0.693664 29 6 0 0.424144 10.533351 0.153398 30 6 0 -0.604215 11.000352 0.960187 31 6 0 -0.697883 10.542417 2.259050 32 1 0 4.028986 12.289471 4.960052 33 1 0 0.037378 12.824339 3.946958 34 1 0 0.991752 7.853994 5.328312 35 1 0 -2.085139 8.975114 4.125327 36 1 0 -2.727347 7.232262 8.982046 37 1 0 -1.127601 6.672434 10.482506 38 1 0 0.464468 5.577855 11.987990 39 1 0 3.110693 4.872352 8.683957 40 1 0 1.494914 5.956734 7.169168 41 1 0 1.937664 8.464638 2.381739 42 1 0 0.534646 10.864781 -0.868137 43 1 0 -1.328737 11.713584 0.596326 44 1 0 -0.907561 10.831529 5.209476 45 1 0 0.199150 9.921061 6.243318 46 1 0 -0.412137 6.452171 3.721681 47 1 0 -2.178084 6.518168 3.627620 48 1 0 -1.197699 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382606 3.401857 5.619260 3.012842 0.000000 6 N 6.202016 4.665403 5.724507 3.113803 1.348681 7 N 7.487683 4.498636 5.767304 4.819120 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523584 9 N 9.328367 12.568304 13.214510 9.002489 10.430057 10 C 7.364409 5.126612 5.781968 4.237987 2.077032 11 C 6.296979 3.287818 5.641593 4.141735 1.342568 12 C 3.966833 2.903772 5.893348 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752978 3.991132 5.463722 2.909593 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301197 17 C 1.711866 6.243501 9.474281 4.990787 5.951766 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458476 12.308101 7.974152 9.425913 20 C 3.975438 7.546968 9.488403 4.770951 6.242647 21 C 4.688189 8.631979 10.857543 6.108078 7.267034 22 C 6.059615 9.846586 11.669315 6.984809 8.201138 23 C 6.749029 10.107796 11.256501 6.766954 8.246103 24 C 6.283987 9.205536 9.944310 5.592047 7.362151 25 C 4.971897 7.896538 8.988368 4.458820 6.311330 26 C 5.204122 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833864 2.344125 3.602732 4.781205 4.368322 31 C 5.531240 1.355772 4.055061 3.669369 3.334837 32 H 8.283911 6.172003 6.163918 4.913746 3.115238 33 H 6.208877 2.657522 5.894296 4.682778 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451368 35 H 2.844896 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132795 10.547815 6.047810 6.851411 37 H 4.410464 8.649385 11.383048 6.625162 7.512161 38 H 6.753030 10.705031 12.721798 8.011579 9.059287 39 H 7.106786 9.642610 9.787474 5.758553 7.680022 40 H 4.915182 7.283297 7.966893 3.581720 5.776686 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889353 43 H 7.269939 2.557587 4.499282 5.745263 5.020520 44 H 3.696804 2.323808 6.411246 3.345481 2.051440 45 H 3.624955 3.890330 6.706618 2.569227 2.057734 46 H 4.223790 4.805380 5.409626 2.567402 5.213752 47 H 3.538340 4.576942 6.401319 3.903344 5.931481 48 H 4.648444 3.724840 4.678733 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807054 12.012296 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863070 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198287 4.419695 2.953877 9.960636 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691021 6.889050 3.133079 10.287436 6.726708 16 C 4.971811 6.463476 1.301537 8.865643 6.189133 17 C 6.463535 8.097457 2.300814 7.744380 7.716026 18 C 5.740916 7.617430 1.376349 6.843734 7.045184 19 C 8.882510 11.095719 6.465056 1.159414 9.992921 20 C 6.220563 8.289059 2.455743 5.377781 7.515894 21 C 7.229078 9.254610 3.729606 4.819514 8.482278 22 C 7.971884 10.079856 4.867799 3.501348 9.181023 23 C 7.830839 10.036753 5.070825 2.586423 9.011793 24 C 6.911037 9.155726 4.228668 3.501567 8.108691 25 C 6.047417 8.245438 2.849237 4.820622 7.316381 26 C 3.621257 4.165706 4.409947 11.310340 4.258536 27 C 4.000666 4.543393 5.167415 11.524348 4.469957 28 C 4.962961 4.962431 6.510104 12.848679 5.124514 29 C 5.550338 5.068323 7.178617 13.908595 5.572772 30 C 5.280020 4.722875 6.658384 13.739974 5.398662 31 C 4.366352 4.258653 5.336320 12.503018 4.761850 32 H 2.094531 2.144697 6.883064 10.891949 1.077440 33 H 3.224362 2.147002 6.088919 12.467792 3.140536 34 H 3.497416 5.417410 1.961283 8.143397 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351111 8.954521 3.340556 7.705689 8.582014 37 H 7.624903 9.511897 4.075900 5.620154 8.858046 38 H 8.841477 10.899535 5.825720 3.483165 10.018458 39 H 7.088758 9.347409 4.861796 3.484089 8.221088 40 H 5.505122 7.690784 2.492032 5.631990 6.768432 41 H 3.954434 4.918949 4.919414 10.749320 4.542459 42 H 6.461698 5.754146 8.247090 14.916445 6.338550 43 H 6.035283 5.191619 7.413519 14.629792 6.057124 44 H 3.283769 3.899718 3.763638 10.633751 4.107086 45 H 2.618469 4.195365 2.695701 8.930886 3.814512 46 H 5.622655 7.074749 2.924619 9.531931 6.711151 47 H 6.651941 7.841407 3.442838 10.486341 7.718221 48 H 5.879867 6.795544 4.132801 11.228141 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054184 4.644502 4.772222 3.903889 4.682939 18 C 6.703041 4.263522 4.238385 3.656512 4.326010 19 C 10.730364 8.835949 8.881156 8.881419 9.192109 20 C 7.544425 5.242688 5.249811 4.912712 5.438183 21 C 8.531354 6.309993 6.508863 6.131031 6.725126 22 C 9.485453 7.381142 7.567835 7.321307 7.829409 23 C 9.563987 7.548622 7.585020 7.508312 7.869309 24 C 8.698341 6.686771 6.541382 6.558235 6.809042 25 C 7.652544 5.486604 5.287192 5.200071 5.508846 26 C 3.289661 2.527684 1.516853 2.516192 3.004264 27 C 4.022748 3.635859 2.525835 3.555050 3.567979 28 C 4.603256 4.771021 3.793505 4.696190 4.572092 29 C 4.614910 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702398 4.709083 5.898167 34 H 4.704726 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918792 5.584697 5.821964 4.936893 5.688617 37 H 8.707612 6.489518 6.815480 6.306816 7.009125 38 H 10.311776 8.253924 8.534799 8.253645 8.805280 39 H 9.001720 7.130996 6.869989 7.025347 7.144832 40 H 7.110042 4.979879 4.552397 4.566398 4.737565 41 H 4.531324 3.894747 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437381 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087349 2.157230 2.846464 4.213116 46 H 6.183678 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818379 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874885 11.877205 8.739273 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500105 6.782034 6.560216 11.426415 7.714703 32 H 7.059225 8.501370 7.732730 10.104701 8.038699 33 H 5.474130 7.182617 7.017617 11.440402 8.010770 34 H 2.470336 4.214151 3.203506 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971409 9.579858 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555063 9.809002 44 H 3.044616 4.662546 4.599605 9.535415 5.744028 45 H 2.631766 3.929836 3.455208 7.854341 4.314543 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699092 4.526511 4.395804 9.382221 5.560870 48 H 3.427878 5.713619 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053866 8.999571 7.885045 6.674447 27 C 8.706642 9.618975 9.369382 8.139044 7.046761 28 C 10.083629 11.000459 10.732927 9.484245 8.412851 29 C 10.820395 11.833977 11.694229 10.505101 9.356413 30 C 10.279629 11.387069 11.407667 10.316510 9.085681 31 C 8.923643 10.050472 10.126490 9.084974 7.825999 32 H 8.965987 9.529674 9.243951 8.345865 7.705038 33 H 8.978200 10.028539 10.214731 9.380391 8.252636 34 H 5.149239 6.027620 5.844139 4.703380 3.517875 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705362 7.418605 6.423746 42 H 11.894955 12.899876 12.734361 11.525826 10.396852 43 H 10.990509 12.148160 12.253524 11.212328 9.951662 44 H 6.707976 7.877714 8.206654 7.445523 6.197692 45 H 5.310499 6.356013 6.568140 5.796691 4.630922 46 H 6.362723 7.338456 7.212622 6.061721 4.842015 47 H 6.749217 7.894672 8.044739 7.085137 5.784559 48 H 7.780696 8.868325 8.852745 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138639 5.137651 5.712875 6.259613 6.255181 33 H 3.393902 4.307506 4.737154 4.448518 3.558001 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113529 37 H 8.326245 9.154243 10.513601 11.135755 10.472791 38 H 10.034492 10.646430 12.028823 12.830282 12.335234 39 H 8.101036 8.172775 9.469660 10.584653 10.536107 40 H 5.845630 6.097658 7.445861 8.444702 8.270180 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668852 6.124756 5.451764 46 H 3.360044 3.611731 4.716621 5.485256 5.324349 47 H 3.995952 4.611067 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717595 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388308 5.246265 0.000000 35 H 2.804265 7.004587 4.399253 3.488744 0.000000 36 H 7.763667 9.348788 8.016679 5.250525 5.199778 37 H 9.098716 9.414828 9.050773 5.696793 6.828831 38 H 10.984089 10.351014 10.832919 7.057630 8.936629 39 H 9.377329 8.350112 9.752872 4.963915 8.038061 40 H 7.067256 7.169747 7.724704 2.691007 5.585013 41 H 3.358322 5.064649 5.006794 3.154352 4.414026 42 H 3.376736 6.943193 5.222287 6.904329 5.947166 43 H 2.129381 6.933898 3.785074 6.532442 4.530475 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705194 2.395458 3.255560 46 H 4.353280 7.438495 6.391974 2.552895 3.054031 47 H 4.500951 8.579686 6.691639 3.837270 2.508572 48 H 3.199571 7.595269 5.774932 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844788 10.138239 7.348365 5.422646 42 H 10.993721 12.213759 13.900954 11.566664 9.466219 43 H 9.610341 11.099108 13.062648 11.485677 9.182406 44 H 5.522557 6.719474 8.685149 7.983118 5.777189 45 H 4.826454 5.503141 7.206601 6.318486 4.272247 46 H 5.800016 6.802143 8.358513 6.287316 3.970827 47 H 5.429687 6.936625 8.818336 7.499760 5.133096 48 H 6.718210 8.072404 9.857014 7.990508 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371503 6.436921 6.187929 4.651640 4.331919 47 H 4.720206 6.816434 6.074741 4.766716 4.906403 48 H 3.315799 5.104004 4.705290 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496881128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098360133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000005692 0.000002229 2 9 0.000002898 0.000004306 0.000002023 3 9 -0.000002776 -0.000002429 -0.000001255 4 8 -0.000001007 -0.000001323 -0.000000697 5 7 0.000004887 -0.000001194 0.000000083 6 7 0.000004703 -0.000003777 -0.000000900 7 7 0.000007389 -0.000003093 -0.000000272 8 7 -0.000001473 0.000001283 0.000000344 9 7 -0.000003698 -0.000007425 -0.000003372 10 6 0.000006168 -0.000004772 -0.000001054 11 6 0.000006393 -0.000000889 0.000000393 12 6 0.000003124 0.000000564 0.000000617 13 6 0.000000182 0.000000683 0.000000370 14 6 -0.000001115 0.000003209 0.000001069 15 6 -0.000004060 0.000003402 0.000000821 16 6 -0.000000824 0.000003157 0.000001205 17 6 -0.000000280 0.000004028 0.000001529 18 6 -0.000001048 0.000001745 0.000000440 19 6 -0.000003027 -0.000006030 -0.000002503 20 6 -0.000001623 -0.000000262 -0.000000282 21 6 -0.000000909 -0.000000010 -0.000000164 22 6 -0.000001513 -0.000001855 -0.000000851 23 6 -0.000002697 -0.000003970 -0.000001936 24 6 -0.000003407 -0.000004189 -0.000002152 25 6 -0.000002966 -0.000002324 -0.000001280 26 6 0.000000222 0.000000808 0.000000394 27 6 -0.000001206 -0.000000896 -0.000000556 28 6 -0.000001372 -0.000000744 -0.000000442 29 6 -0.000000044 0.000001000 0.000000395 30 6 0.000001383 0.000002768 0.000001166 31 6 0.000001324 0.000002736 0.000001179 32 1 0.000006609 -0.000006728 -0.000001802 33 1 0.000006867 0.000000911 0.000001191 34 1 -0.000001368 -0.000001211 -0.000000580 35 1 -0.000000129 0.000004787 0.000001813 36 1 0.000000114 0.000004877 0.000001892 37 1 0.000000169 0.000001531 0.000000625 38 1 -0.000000792 -0.000001734 -0.000000720 39 1 -0.000004420 -0.000005840 -0.000002789 40 1 -0.000003508 -0.000002512 -0.000001381 41 1 -0.000002325 -0.000002272 -0.000001160 42 1 -0.000000196 0.000001053 0.000000387 43 1 0.000002434 0.000004162 0.000001914 44 1 0.000004059 0.000002362 0.000001395 45 1 0.000003142 0.000000072 0.000000432 46 1 -0.000005060 0.000001770 0.000000074 47 1 -0.000005015 0.000005059 0.000001347 48 1 -0.000004257 0.000003516 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002802 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 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -1.91D-11 DEPred=-3.87D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00238 0.00323 0.00372 0.00688 Eigenvalues --- 0.00848 0.01131 0.01328 0.01683 0.01764 Eigenvalues --- 0.01831 0.01889 0.01941 0.02115 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02234 0.02245 Eigenvalues --- 0.02248 0.02256 0.02265 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02314 0.02323 0.02564 Eigenvalues --- 0.02613 0.02650 0.03837 0.04520 0.04710 Eigenvalues --- 0.04854 0.04972 0.05383 0.05464 0.05606 Eigenvalues --- 0.05697 0.05970 0.05997 0.06578 0.06929 Eigenvalues --- 0.07535 0.08326 0.08569 0.09612 0.12744 Eigenvalues --- 0.15390 0.15575 0.15713 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16020 0.16072 0.16139 0.16394 0.17030 Eigenvalues --- 0.19106 0.19404 0.20583 0.22049 0.22245 Eigenvalues --- 0.22780 0.22926 0.23072 0.23590 0.24000 Eigenvalues --- 0.24175 0.24588 0.24944 0.24996 0.25101 Eigenvalues --- 0.25211 0.25655 0.25824 0.26206 0.26336 Eigenvalues --- 0.29490 0.30043 0.30420 0.31270 0.32621 Eigenvalues --- 0.33633 0.34224 0.34744 0.34954 0.35012 Eigenvalues --- 0.35077 0.35146 0.35349 0.35841 0.35949 Eigenvalues --- 0.35973 0.35993 0.36029 0.36074 0.36205 Eigenvalues --- 0.36399 0.36480 0.36577 0.37031 0.38516 Eigenvalues --- 0.39085 0.40182 0.41342 0.42281 0.42908 Eigenvalues --- 0.43171 0.43832 0.46102 0.46268 0.46845 Eigenvalues --- 0.47213 0.47523 0.47603 0.47926 0.48320 Eigenvalues --- 0.48844 0.49376 0.50224 0.52416 0.52695 Eigenvalues --- 0.53518 0.53945 0.54529 0.55868 0.60169 Eigenvalues --- 0.63749 0.67342 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.63001331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53347460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00001 -0.00001 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00002 -0.00002 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 0.00000 0.00000 -0.00001 -0.00001 -3.12099 D5 1.24383 0.00000 0.00000 -0.00002 -0.00002 1.24381 D6 -0.85098 -0.00000 0.00000 -0.00002 -0.00002 -0.85100 D7 -2.93425 0.00000 0.00000 -0.00002 -0.00002 -2.93427 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00004 0.00004 -1.34733 D15 2.79722 0.00000 0.00000 0.00005 0.00005 2.79726 D16 0.75025 0.00000 0.00000 0.00005 0.00005 0.75029 D17 1.70800 0.00000 0.00000 0.00004 0.00004 1.70804 D18 -0.43059 0.00000 0.00000 0.00004 0.00004 -0.43055 D19 -2.47756 0.00000 0.00000 0.00005 0.00005 -2.47752 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13868 0.00000 0.00000 0.00002 0.00002 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 0.00000 0.00000 -3.13837 D30 1.25015 0.00000 0.00000 0.00002 0.00002 1.25017 D31 -2.92183 -0.00000 0.00000 0.00002 0.00002 -2.92181 D32 -0.81061 0.00000 0.00000 0.00002 0.00002 -0.81059 D33 -2.92532 0.00000 0.00000 0.00002 0.00002 -2.92530 D34 -0.81411 -0.00000 0.00000 0.00002 0.00002 -0.81409 D35 1.29711 0.00000 0.00000 0.00002 0.00002 1.29713 D36 -0.84151 0.00000 0.00000 0.00002 0.00002 -0.84149 D37 1.26970 0.00000 0.00000 0.00002 0.00002 1.26972 D38 -2.90227 0.00000 0.00000 0.00002 0.00002 -2.90225 D39 -0.98073 0.00000 0.00000 0.00000 0.00000 -0.98072 D40 1.14420 -0.00000 0.00000 0.00000 0.00000 1.14420 D41 -3.07581 0.00000 0.00000 0.00000 0.00000 -3.07581 D42 -3.08320 0.00000 0.00000 -0.00000 -0.00000 -3.08321 D43 -0.95828 0.00000 0.00000 -0.00000 -0.00000 -0.95828 D44 1.10489 0.00000 0.00000 0.00000 0.00000 1.10489 D45 1.07365 -0.00000 0.00000 0.00000 0.00000 1.07365 D46 -3.08461 -0.00000 0.00000 0.00000 0.00000 -3.08461 D47 -1.02144 0.00000 0.00000 0.00000 0.00000 -1.02144 D48 0.08549 0.00000 0.00000 -0.00000 -0.00000 0.08549 D49 -3.06279 0.00000 0.00000 0.00000 0.00000 -3.06279 D50 2.17400 -0.00000 0.00000 0.00000 0.00000 2.17400 D51 -0.97428 -0.00000 0.00000 0.00000 0.00000 -0.97428 D52 -2.00618 0.00000 0.00000 0.00000 0.00000 -2.00618 D53 1.12873 0.00000 0.00000 0.00000 0.00000 1.12873 D54 1.02062 0.00000 0.00000 -0.00000 -0.00000 1.02062 D55 3.11470 0.00000 0.00000 -0.00000 -0.00000 3.11470 D56 -1.07335 0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10455 -0.00000 0.00000 -0.00001 -0.00001 -1.10456 D58 0.98953 -0.00000 0.00000 -0.00000 -0.00000 0.98953 D59 3.08467 -0.00000 0.00000 -0.00001 -0.00001 3.08466 D60 3.09661 0.00000 0.00000 -0.00000 -0.00000 3.09661 D61 -1.09249 0.00000 0.00000 -0.00000 -0.00000 -1.09250 D62 1.00264 0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.29995 0.00000 0.00000 0.00006 0.00006 2.30001 D64 -0.85171 0.00000 0.00000 0.00004 0.00004 -0.85166 D65 -1.84299 0.00000 0.00000 0.00006 0.00006 -1.84293 D66 1.28854 0.00000 0.00000 0.00004 0.00004 1.28858 D67 0.24780 0.00000 0.00000 0.00006 0.00006 0.24786 D68 -2.90386 0.00000 0.00000 0.00004 0.00004 -2.90382 D69 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D70 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D71 3.11468 0.00000 0.00000 0.00001 0.00001 3.11469 D72 -0.01889 0.00000 0.00000 0.00000 0.00000 -0.01888 D73 2.95023 0.00000 0.00000 0.00005 0.00005 2.95028 D74 -0.19019 0.00000 0.00000 0.00005 0.00005 -0.19014 D75 -0.19979 0.00000 0.00000 0.00005 0.00005 -0.19974 D76 2.94298 0.00000 0.00000 0.00005 0.00005 2.94303 D77 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D78 -0.01744 0.00000 0.00000 0.00001 0.00001 -0.01744 D79 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00489 D80 3.12299 0.00000 0.00000 0.00000 0.00000 3.12299 D81 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D82 -0.00588 -0.00000 0.00000 -0.00000 -0.00000 -0.00588 D83 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D84 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13685 D85 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D93 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11944 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.231929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902612 8.103159 6.706975 2 9 0 -1.697873 11.030915 3.033348 3 9 0 2.321154 9.169567 -0.074218 4 8 0 1.177288 8.315254 4.492389 5 7 0 1.079666 11.286667 4.980737 6 7 0 2.365517 11.070275 5.325268 7 7 0 2.158514 13.025107 4.211839 8 7 0 -0.480522 7.326312 6.511781 9 7 0 3.577088 4.015100 12.028602 10 6 0 2.968322 12.140077 4.843881 11 6 0 0.977193 12.448413 4.315655 12 6 0 0.046949 10.313791 5.240880 13 6 0 0.063484 9.133595 4.239530 14 6 0 -1.258151 8.319289 4.395902 15 6 0 -1.262577 7.089625 3.487098 16 6 0 -1.427923 7.895396 5.824341 17 6 0 -2.170551 7.374817 8.072291 18 6 0 -0.877220 7.027823 7.795475 19 6 0 2.820749 4.525217 11.313079 20 6 0 0.069086 6.385299 8.712486 21 6 0 -0.209439 6.270606 10.078571 22 6 0 0.686305 5.659723 10.934055 23 6 0 1.889813 5.153233 10.432563 24 6 0 2.181428 5.264979 9.070408 25 6 0 1.275754 5.875603 8.223238 26 6 0 0.192785 9.629636 2.811922 27 6 0 1.221339 9.171538 1.995032 28 6 0 1.317728 9.627877 0.693654 29 6 0 0.424136 10.533373 0.153408 30 6 0 -0.604206 11.000386 0.960213 31 6 0 -0.697870 10.542438 2.259072 32 1 0 4.029037 12.289405 4.959910 33 1 0 0.037380 12.824365 3.947058 34 1 0 0.991750 7.853964 5.328297 35 1 0 -2.085136 8.975139 4.125343 36 1 0 -2.727386 7.232176 8.982014 37 1 0 -1.127700 6.672276 10.482476 38 1 0 0.464379 5.577736 11.987976 39 1 0 3.110782 4.872546 8.684019 40 1 0 1.494995 5.956886 7.169212 41 1 0 1.937637 8.464605 2.381708 42 1 0 0.534633 10.864813 -0.868124 43 1 0 -1.328718 11.713636 0.596367 44 1 0 -0.907518 10.831514 5.209509 45 1 0 0.199209 9.921031 6.243319 46 1 0 -0.412183 6.452171 3.721655 47 1 0 -2.178130 6.518199 3.627615 48 1 0 -1.197744 7.387461 2.442128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849607 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647037 4.215467 4.784577 0.000000 5 N 5.382671 3.401831 5.619250 3.012857 0.000000 6 N 6.202102 4.665360 5.724430 3.113795 1.348681 7 N 7.487741 4.498595 5.767315 4.819153 2.185702 8 N 2.551100 5.225469 7.390694 2.793615 4.523571 9 N 9.328368 12.568273 13.214543 9.002493 10.430014 10 C 7.364488 5.126563 5.781907 4.237998 2.077032 11 C 6.297025 3.287794 5.641635 4.141772 1.342568 12 C 3.966892 2.903768 5.893346 2.414965 1.442451 13 C 3.993470 2.856060 4.868962 1.405054 2.493537 14 C 2.844647 3.066403 5.789332 2.437353 3.822662 15 C 3.752942 3.991133 5.463721 2.909590 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301208 17 C 1.711866 6.243511 9.474288 4.990806 5.951822 18 C 2.538384 6.275036 8.760635 4.097422 5.467166 19 C 8.171580 11.458447 12.308132 7.974156 9.425876 20 C 3.975438 7.546954 9.488420 4.770960 6.242646 21 C 4.688186 8.631984 10.857578 6.108112 7.267088 22 C 6.059613 9.846583 11.669353 6.984839 8.201172 23 C 6.749030 10.107771 11.256529 6.766960 8.246075 24 C 6.283991 9.205493 9.944320 5.592024 7.362066 25 C 4.971901 7.896497 8.988372 4.458792 6.311250 26 C 5.204138 2.363726 3.615442 2.349641 2.869855 27 C 6.352228 3.613472 2.343372 2.640446 3.661731 28 C 7.503070 4.066513 1.344076 4.021578 4.602970 29 C 7.740957 3.611720 2.347437 4.930927 4.929531 30 C 6.833876 2.344126 3.602732 4.781205 4.368294 31 C 5.531257 1.355772 4.055061 3.669369 3.334812 32 H 8.283999 6.171947 6.163822 4.913749 3.115238 33 H 6.208902 2.657523 5.894390 4.682826 2.125880 34 H 4.138708 4.753302 5.717105 0.972602 3.451373 35 H 2.844897 2.359797 6.090115 3.348668 4.011338 36 H 2.442360 7.132808 10.547823 6.047832 6.851479 37 H 4.410459 8.649413 11.383094 6.625216 7.512270 38 H 6.753026 10.705039 12.721846 8.011621 9.059352 39 H 7.106791 9.642550 9.787472 5.758507 7.679888 40 H 4.915190 7.283238 7.966877 3.581651 5.776546 41 H 6.501275 4.497501 2.583724 2.248423 3.931297 42 H 8.764902 4.498128 2.587626 5.970624 5.889329 43 H 7.269952 2.557588 4.499282 5.745263 5.020489 44 H 3.696853 2.323812 6.411253 3.345481 2.051438 45 H 3.625041 3.890332 6.706611 2.569225 2.057737 46 H 4.223758 4.805379 5.409623 2.567397 5.213756 47 H 3.538281 4.576943 6.401318 3.903340 5.931480 48 H 4.648410 3.724839 4.678732 3.271872 5.180245 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688088 0.000000 9 N 9.807043 12.012259 7.606815 0.000000 10 C 1.318932 1.355930 6.152134 10.863059 0.000000 11 C 2.201369 1.318663 5.760540 11.720485 2.082952 12 C 2.440317 3.587320 3.289141 9.910023 3.468047 13 C 3.198267 4.419704 2.953868 9.960625 4.224009 14 C 4.643557 5.818265 2.463261 10.008181 5.715084 15 C 5.691002 6.889054 3.133103 10.287485 6.726695 16 C 4.971833 6.463485 1.301537 8.865646 6.189151 17 C 6.463626 8.097510 2.300813 7.744381 7.716110 18 C 5.740966 7.617451 1.376349 6.843736 7.045229 19 C 8.882506 11.095689 6.465059 1.159414 9.992917 20 C 6.220599 8.289065 2.455744 5.377782 7.515926 21 C 7.229185 9.254677 3.729611 4.819514 8.482384 22 C 7.971971 10.079905 4.867804 3.501348 9.181112 23 C 7.830846 10.036734 5.070828 2.586423 9.011800 24 C 6.910965 9.155644 4.228669 3.501568 8.108619 25 C 6.047349 8.245362 2.849237 4.820623 7.316315 26 C 3.621204 4.165703 4.409943 11.310337 4.258495 27 C 4.000602 4.543405 5.167418 11.524363 4.469912 28 C 4.962884 4.962431 6.510108 12.848697 5.124451 29 C 5.550257 5.068300 7.178617 13.908602 5.572694 30 C 5.279947 4.722837 6.658380 13.739967 5.398586 31 C 4.366292 4.258624 5.336313 12.503004 4.761791 32 H 2.094531 2.144697 6.883075 10.891960 1.077440 33 H 3.224363 2.147002 6.088892 12.467719 3.140536 34 H 3.497414 5.417430 1.961284 8.143399 4.744709 35 H 5.063371 5.866710 3.314891 10.914406 6.005878 36 H 7.351222 8.954588 3.340556 7.705690 8.582117 37 H 7.625074 9.512021 4.075907 5.620153 8.858216 38 H 8.841606 10.899621 5.825725 3.483165 10.018590 39 H 7.088616 9.347271 4.861795 3.484091 8.220946 40 H 5.504970 7.690648 2.492030 5.631990 6.768287 41 H 3.954383 4.918978 4.919421 10.749346 4.542434 42 H 6.461614 5.754119 8.247092 14.916456 6.338466 43 H 6.035212 5.191568 7.413513 14.629777 6.057044 44 H 3.283773 3.899711 3.763600 10.633683 4.107086 45 H 2.618487 4.195365 2.695676 8.930822 3.814523 46 H 5.622640 7.074762 2.924652 9.531997 6.711146 47 H 6.651928 7.841406 3.442867 10.486402 7.718211 48 H 5.879834 6.795543 4.132822 11.228194 6.761057 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439284 1.547849 0.000000 14 C 4.696048 2.528896 1.560214 0.000000 15 C 5.866829 3.896904 2.549982 1.529058 0.000000 16 C 5.365695 2.892112 2.503809 1.499649 2.477763 17 C 7.054217 4.644541 4.772239 3.903888 4.682921 18 C 6.703044 4.263524 4.238390 3.656514 4.326019 19 C 10.730316 8.835902 8.881146 8.881428 9.192156 20 C 7.544411 5.242671 5.249809 4.912716 5.438206 21 C 8.531389 6.310019 6.508886 6.131038 6.725133 22 C 9.485471 7.381150 7.567850 7.321315 7.829428 23 C 9.563948 7.548582 7.585013 7.508320 7.869350 24 C 8.698252 6.686688 6.541350 6.558241 6.809101 25 C 7.652462 5.486523 5.287158 5.200075 5.508902 26 C 3.289683 2.527682 1.516852 2.516191 3.004263 27 C 4.022786 3.635858 2.525835 3.555049 3.567977 28 C 4.603290 4.771019 3.793505 4.696189 4.572092 29 C 4.614927 5.106159 4.334264 5.072574 5.081130 30 C 3.982034 4.384008 3.832054 4.406800 4.702409 31 C 3.266207 3.081917 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118954 6.635833 7.563601 33 H 1.077243 2.824366 3.702432 4.709094 5.898194 34 H 4.704744 2.636483 1.919517 2.479504 3.009354 35 H 4.634405 2.753580 2.157479 1.089607 2.153862 36 H 7.918835 5.584745 5.821985 4.936891 5.688593 37 H 8.707698 6.489588 6.815525 6.306826 7.009114 38 H 10.311823 8.253955 8.534826 8.253655 8.805289 39 H 9.001587 7.130879 6.869938 7.025352 7.144907 40 H 7.109911 4.979752 4.552334 4.566401 4.737644 41 H 4.531372 3.894747 2.722407 3.780364 3.654288 42 H 5.438310 6.153161 5.413615 6.115859 6.037380 43 H 4.437367 5.042175 4.676267 5.095393 5.453639 44 H 2.639218 1.086291 2.183262 2.663865 4.134550 45 H 3.272432 1.087350 2.157231 2.846476 4.213126 46 H 6.183698 4.175040 2.772091 2.157870 1.088363 47 H 6.752547 4.686163 3.498510 2.163458 1.088352 48 H 5.818392 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715929 6.598182 5.684325 0.000000 20 C 3.586476 2.530804 1.466030 4.218369 0.000000 21 C 4.714140 3.015029 2.496364 3.708428 1.398899 22 C 5.964677 4.392365 3.763907 2.446756 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521182 4.938357 3.753452 2.446539 2.417687 25 C 4.140548 3.761309 2.479091 3.709133 1.398285 26 C 3.835226 6.192015 5.722775 10.258215 6.734812 27 C 4.828120 7.187921 6.530284 10.534345 7.363084 28 C 6.071576 8.466915 7.874893 11.877222 8.739284 29 C 6.522923 8.911654 8.507855 12.898835 9.517899 30 C 5.829170 8.135099 7.910538 12.682270 9.047104 31 C 4.500106 6.782044 6.560217 11.426403 7.714699 32 H 7.059247 8.501469 7.732790 10.104719 8.038750 33 H 5.474125 7.182623 7.017600 11.440335 8.010735 34 H 2.470343 4.214170 3.203518 7.088259 3.802765 35 H 2.117633 4.259897 4.326774 9.774102 5.691206 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718472 2.721971 4.570559 2.155810 38 H 6.851478 5.050242 4.634620 2.667539 3.396652 39 H 6.157534 5.876057 4.619404 2.667717 3.397226 40 H 3.756321 4.032655 2.677035 4.580276 2.144399 41 H 4.847960 7.102646 6.268703 9.801431 6.920530 42 H 7.580116 9.971415 9.579863 13.921154 10.586353 43 H 6.474605 8.684669 8.601619 13.555050 9.808997 44 H 3.044607 4.662567 4.599588 9.535352 5.743991 45 H 2.631786 3.929898 3.455219 7.854282 4.314524 46 H 2.745162 4.782381 4.140489 8.473177 5.014428 47 H 2.699090 4.526478 4.395810 9.382277 5.560896 48 H 3.427878 5.713603 5.374980 10.150592 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015551 9.053884 8.999570 7.885023 6.674423 27 C 8.706672 9.619004 9.369396 8.139037 7.046751 28 C 10.083659 11.000489 10.732943 9.484243 8.412845 29 C 10.820419 11.834000 11.694236 10.505091 9.356400 30 C 10.279646 11.387082 11.407662 10.316488 9.085658 31 C 8.923658 10.050481 10.126480 9.084945 7.825971 32 H 8.966120 9.529793 9.243980 8.345802 7.704981 33 H 8.978203 10.028525 10.214673 9.380297 8.252549 34 H 5.149270 6.027646 5.844143 4.703358 3.517848 35 H 6.802475 8.064207 8.377840 7.511493 6.139662 36 H 2.909829 4.235134 5.267316 5.289058 4.294318 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286450 9.087124 8.705385 7.418608 6.423744 42 H 11.894979 12.899899 12.734371 11.525819 10.396843 43 H 10.990521 12.148168 12.253513 11.212300 9.951636 44 H 6.707977 7.877698 8.206597 7.445431 6.197604 45 H 5.310532 6.356021 6.568089 5.796589 4.630822 46 H 6.362739 7.338485 7.212677 6.061798 4.842088 47 H 6.749213 7.894684 8.044788 7.085217 5.784635 48 H 7.780706 8.868346 8.852787 7.736784 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138585 5.137584 5.712781 6.259507 6.255085 33 H 3.393962 4.307587 4.737242 4.448596 3.558058 34 H 3.181745 3.591569 4.973222 5.854988 5.614909 35 H 2.709680 3.938219 4.876683 4.949828 4.038914 36 H 7.235002 8.256602 9.528864 9.938525 9.113539 37 H 8.326287 9.154288 10.513644 11.135793 10.472825 38 H 10.034522 10.646471 12.028863 12.830314 12.335257 39 H 8.100996 8.172752 9.469643 10.584628 10.536069 40 H 5.845582 6.097624 7.445835 8.444672 8.270140 41 H 2.141703 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263453 45 H 3.443754 4.433333 5.668846 6.124751 5.451761 46 H 3.360042 3.611728 4.716619 5.485255 5.324349 47 H 3.995952 4.611065 5.522612 5.912996 5.448144 48 H 2.664145 3.038879 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717523 0.000000 33 H 2.932078 4.152755 0.000000 34 H 4.416203 5.388317 5.246287 0.000000 35 H 2.804265 7.004568 4.399250 3.488747 0.000000 36 H 7.763680 9.348911 8.016688 5.250547 5.199775 37 H 9.098751 9.415030 9.050817 5.696842 6.828836 38 H 10.984109 10.351183 10.832927 7.057667 8.936631 39 H 9.377284 8.349969 9.752744 4.963872 8.038057 40 H 7.067207 7.169601 7.724583 2.690935 5.585009 41 H 3.358322 5.064600 5.006876 3.154357 4.414024 42 H 3.376736 6.943076 5.222364 6.904332 5.947165 43 H 2.129381 6.933798 3.785112 6.532442 4.530475 44 H 2.971968 5.153379 2.541273 3.533714 2.451190 45 H 4.130996 4.682299 3.705179 2.395444 3.255575 46 H 4.353280 7.438482 6.392008 2.552910 3.054030 47 H 4.500953 8.579671 6.691655 3.837281 2.508572 48 H 3.199572 7.595230 5.774969 3.652599 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263596 0.000000 38 H 4.686186 2.449339 0.000000 39 H 6.304035 4.943501 4.291489 0.000000 40 H 4.768765 4.285793 4.942308 2.466009 0.000000 41 H 8.175901 8.844838 10.138288 7.348352 5.422617 42 H 10.993728 12.213797 13.900987 11.566644 9.466194 43 H 9.610351 11.099138 13.062665 11.485634 9.182365 44 H 5.522586 6.719518 8.685154 7.982998 5.777067 45 H 4.826525 5.503230 7.206636 6.318344 4.272093 46 H 5.799996 6.802140 8.358532 6.287412 3.970930 47 H 5.429645 6.936589 8.818331 7.499866 5.133209 48 H 6.718187 8.072397 9.857027 7.990582 5.625186 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657642 6.246482 4.715573 0.000000 45 H 4.478320 7.181634 6.118502 1.767085 0.000000 46 H 3.371498 6.436920 6.187930 4.651636 4.331925 47 H 4.720203 6.816436 6.074745 4.766711 4.906415 48 H 3.315796 5.104005 4.705293 4.427656 4.776977 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704140 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497479963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098958911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 -0.000028 0.000031 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000160 0.000005721 0.000002257 2 9 0.000002870 0.000004368 0.000002039 3 9 -0.000002816 -0.000002396 -0.000001252 4 8 -0.000001004 -0.000001359 -0.000000486 5 7 0.000004497 -0.000001347 0.000000260 6 7 0.000004650 -0.000003700 -0.000000852 7 7 0.000007358 -0.000003161 -0.000000237 8 7 -0.000001461 0.000001310 0.000000248 9 7 -0.000003644 -0.000007486 -0.000003366 10 6 0.000006264 -0.000004657 -0.000001096 11 6 0.000006623 -0.000000978 0.000000140 12 6 0.000003193 0.000000592 0.000000597 13 6 0.000000161 0.000000910 0.000000319 14 6 -0.000001006 0.000003281 0.000001136 15 6 -0.000004131 0.000003380 0.000000852 16 6 -0.000001031 0.000003029 0.000001091 17 6 -0.000000292 0.000004129 0.000001596 18 6 -0.000001158 0.000001629 0.000000484 19 6 -0.000003370 -0.000005800 -0.000002741 20 6 -0.000001638 -0.000000198 -0.000000250 21 6 -0.000000839 -0.000000098 -0.000000045 22 6 -0.000001325 -0.000001844 -0.000000973 23 6 -0.000002609 -0.000004034 -0.000001825 24 6 -0.000003577 -0.000004224 -0.000002010 25 6 -0.000002771 -0.000002414 -0.000001250 26 6 0.000000215 0.000000808 0.000000272 27 6 -0.000001276 -0.000000896 -0.000000422 28 6 -0.000001341 -0.000000752 -0.000000581 29 6 -0.000000049 0.000001032 0.000000405 30 6 0.000001331 0.000002732 0.000001297 31 6 0.000001463 0.000002579 0.000001035 32 1 0.000006605 -0.000006701 -0.000001760 33 1 0.000006899 0.000000913 0.000001212 34 1 -0.000001346 -0.000001123 -0.000000742 35 1 -0.000000098 0.000004758 0.000001850 36 1 0.000000156 0.000004858 0.000001922 37 1 0.000000168 0.000001620 0.000000646 38 1 -0.000000782 -0.000001686 -0.000000758 39 1 -0.000004449 -0.000005873 -0.000002814 40 1 -0.000003533 -0.000002558 -0.000001411 41 1 -0.000002314 -0.000002234 -0.000001119 42 1 -0.000000169 0.000001044 0.000000383 43 1 0.000002411 0.000004172 0.000001908 44 1 0.000004096 0.000002358 0.000001450 45 1 0.000003195 -0.000000015 0.000000368 46 1 -0.000005061 0.000001771 0.000000064 47 1 -0.000004998 0.000005067 0.000001348 48 1 -0.000004226 0.000003473 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000054 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= 2.64D-11 DEPred=-4.23D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00235 0.00291 0.00354 0.00689 Eigenvalues --- 0.00844 0.01126 0.01319 0.01683 0.01759 Eigenvalues --- 0.01828 0.01884 0.01942 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02233 0.02244 Eigenvalues --- 0.02249 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02314 0.02323 0.02558 Eigenvalues --- 0.02598 0.02649 0.03820 0.04519 0.04709 Eigenvalues --- 0.04852 0.04973 0.05379 0.05458 0.05605 Eigenvalues --- 0.05696 0.05960 0.05978 0.06565 0.06891 Eigenvalues --- 0.07514 0.08272 0.08546 0.09614 0.12727 Eigenvalues --- 0.15263 0.15538 0.15715 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16016 0.16072 0.16140 0.16384 0.17042 Eigenvalues --- 0.19104 0.19408 0.20576 0.22050 0.22247 Eigenvalues --- 0.22747 0.22915 0.23070 0.23586 0.24009 Eigenvalues --- 0.24197 0.24590 0.24945 0.24994 0.25104 Eigenvalues --- 0.25212 0.25671 0.25803 0.26200 0.26309 Eigenvalues --- 0.29439 0.30041 0.30391 0.31252 0.32612 Eigenvalues --- 0.33627 0.34247 0.34737 0.34950 0.35011 Eigenvalues --- 0.35070 0.35137 0.35347 0.35839 0.35949 Eigenvalues --- 0.35975 0.35993 0.36028 0.36074 0.36195 Eigenvalues --- 0.36399 0.36481 0.36571 0.37041 0.38507 Eigenvalues --- 0.39102 0.40149 0.41296 0.42292 0.42909 Eigenvalues --- 0.43161 0.43807 0.46101 0.46269 0.46837 Eigenvalues --- 0.47176 0.47482 0.47602 0.47934 0.48297 Eigenvalues --- 0.48845 0.49350 0.50226 0.52387 0.52712 Eigenvalues --- 0.53468 0.53928 0.54525 0.55880 0.60162 Eigenvalues --- 0.63730 0.67407 1.28669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.04309238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45542 0.54458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 0.00000 0.00000 -0.00000 0.00000 1.91163 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14633 -0.00000 -0.00000 -0.00000 -0.00000 2.14633 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10523 0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09871 0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.870161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103193 6.706988 2 9 0 -1.697889 11.030901 3.033326 3 9 0 2.321171 9.169569 -0.074205 4 8 0 1.177291 8.315278 4.492402 5 7 0 1.079647 11.286681 4.980744 6 7 0 2.365487 11.070306 5.325326 7 7 0 2.158511 13.025109 4.211841 8 7 0 -0.480522 7.326307 6.511778 9 7 0 3.577083 4.015056 12.028576 10 6 0 2.968303 12.140100 4.843934 11 6 0 0.977191 12.448410 4.315629 12 6 0 0.046927 10.313806 5.240876 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258148 8.319287 4.395901 15 6 0 -1.262558 7.089618 3.487104 16 6 0 -1.427921 7.895400 5.824342 17 6 0 -2.170536 7.374851 8.072303 18 6 0 -0.877214 7.027834 7.795478 19 6 0 2.820746 4.525183 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209413 6.270640 10.078576 22 6 0 0.686329 5.659745 10.934054 23 6 0 1.889813 5.153212 10.432549 24 6 0 2.181407 5.264925 9.070386 25 6 0 1.275736 5.875561 8.223222 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221346 9.171545 1.995039 28 6 0 1.317737 9.627875 0.693658 29 6 0 0.424138 10.533358 0.153401 30 6 0 -0.604213 11.000367 0.960197 31 6 0 -0.697879 10.542427 2.259059 32 1 0 4.029012 12.289438 4.959998 33 1 0 0.037387 12.824347 3.946992 34 1 0 0.991749 7.853982 5.328305 35 1 0 -2.085138 8.975127 4.125335 36 1 0 -2.727365 7.232223 8.982033 37 1 0 -1.127654 6.672345 10.482489 38 1 0 0.464420 5.577784 11.987981 39 1 0 3.110743 4.872458 8.683988 40 1 0 1.494959 5.956820 7.169191 41 1 0 1.937649 8.464622 2.381725 42 1 0 0.534637 10.864792 -0.868133 43 1 0 -1.328730 11.713607 0.596343 44 1 0 -0.907541 10.831526 5.209490 45 1 0 0.199175 9.921049 6.243318 46 1 0 -0.412159 6.452173 3.721670 47 1 0 -2.178106 6.518184 3.627620 48 1 0 -1.197722 7.387448 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382637 3.401848 5.619258 3.012847 0.000000 6 N 6.202054 4.665388 5.724482 3.113800 1.348681 7 N 7.487712 4.498621 5.767308 4.819130 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523577 9 N 9.328367 12.568291 13.214524 9.002491 10.430036 10 C 7.364445 5.126595 5.781948 4.237989 2.077032 11 C 6.297004 3.287809 5.641607 4.141746 1.342568 12 C 3.966861 2.903771 5.893348 2.414963 1.442451 13 C 3.993458 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752961 3.991133 5.463720 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301202 17 C 1.711866 6.243508 9.474284 4.990796 5.951793 18 C 2.538383 6.275042 8.760628 4.097416 5.467157 19 C 8.171580 11.458464 12.308114 7.974154 9.425894 20 C 3.975438 7.546964 9.488410 4.770956 6.242646 21 C 4.688188 8.631986 10.857560 6.108096 7.267065 22 C 6.059614 9.846589 11.669333 6.984825 8.201158 23 C 6.749030 10.107786 11.256513 6.766957 8.246089 24 C 6.283989 9.205515 9.944312 5.592034 7.362105 25 C 4.971900 7.896518 8.988366 4.458804 6.311286 26 C 5.204130 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661737 28 C 7.503067 4.066513 1.344076 4.021578 4.602981 29 C 7.740954 3.611719 2.347437 4.930927 4.929546 30 C 6.833871 2.344126 3.602732 4.781205 4.368313 31 C 5.531249 1.355772 4.055061 3.669369 3.334828 32 H 8.283950 6.171983 6.163887 4.913746 3.115238 33 H 6.208895 2.657521 5.894328 4.682793 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132803 10.547818 6.047821 6.851443 37 H 4.410461 8.649406 11.383072 6.625191 7.512222 38 H 6.753028 10.705041 12.721823 8.011602 9.059325 39 H 7.106789 9.642579 9.787468 5.758527 7.679949 40 H 4.915187 7.283266 7.966880 3.581681 5.776608 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889346 43 H 7.269947 2.557587 4.499282 5.745264 5.020510 44 H 3.696830 2.323810 6.411249 3.345481 2.051440 45 H 3.624994 3.890331 6.706615 2.569225 2.057735 46 H 4.223775 4.805380 5.409622 2.567400 5.213753 47 H 3.538312 4.576944 6.401316 3.903343 5.931480 48 H 4.648428 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688090 0.000000 9 N 9.807042 12.012275 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863058 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289156 9.910052 3.468047 13 C 3.198280 4.419697 2.953874 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691015 6.889050 3.133089 10.287458 6.726703 16 C 4.971820 6.463480 1.301537 8.865644 6.189140 17 C 6.463573 8.097483 2.300814 7.744381 7.716063 18 C 5.740936 7.617440 1.376349 6.843735 7.045202 19 C 8.882502 11.095701 6.465057 1.159414 9.992912 20 C 6.220575 8.289061 2.455744 5.377781 7.515904 21 C 7.229128 9.254647 3.729609 4.819514 8.482329 22 C 7.971924 10.079883 4.867802 3.501349 9.181065 23 C 7.830836 10.036741 5.070826 2.586423 9.011790 24 C 6.910992 9.155678 4.228669 3.501567 8.108645 25 C 6.047374 8.245393 2.849236 4.820622 7.316338 26 C 3.621239 4.165704 4.409946 11.310339 4.258522 27 C 4.000646 4.543396 5.167416 11.524355 4.469942 28 C 4.962936 4.962430 6.510105 12.848687 5.124493 29 C 5.550311 5.068314 7.178617 13.908598 5.572746 30 C 5.279996 4.722861 6.658383 13.739971 5.398636 31 C 4.366332 4.258642 5.336318 12.503013 4.761830 32 H 2.094531 2.144697 6.883065 10.891943 1.077440 33 H 3.224363 2.147002 6.088908 12.467761 3.140536 34 H 3.497414 5.417415 1.961283 8.143398 4.744700 35 H 5.063380 5.866719 3.314892 10.914407 6.005889 36 H 7.351158 8.954554 3.340556 7.705690 8.582059 37 H 7.624988 9.511968 4.075905 5.620153 8.858132 38 H 8.841539 10.899584 5.825723 3.483165 10.018523 39 H 7.088676 9.347329 4.861795 3.484090 8.221004 40 H 5.505034 7.690704 2.492030 5.631990 6.768346 41 H 3.954418 4.918958 4.919416 10.749331 4.542451 42 H 6.461670 5.754136 8.247091 14.916449 6.338522 43 H 6.035260 5.191601 7.413517 14.629786 6.057097 44 H 3.283770 3.899716 3.763623 10.633722 4.107086 45 H 2.618475 4.195365 2.695690 8.930858 3.814516 46 H 5.622649 7.074751 2.924634 9.531961 6.711148 47 H 6.651937 7.841406 3.442850 10.486368 7.718217 48 H 5.879856 6.795543 4.132811 11.228165 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054203 4.644522 4.772231 3.903888 4.682930 18 C 6.703044 4.263524 4.238388 3.656513 4.326013 19 C 10.730342 8.835929 8.881152 8.881423 9.192130 20 C 7.544420 5.242682 5.249811 4.912714 5.438193 21 C 8.531379 6.310011 6.508877 6.131035 6.725127 22 C 9.485468 7.381151 7.567845 7.321311 7.829416 23 C 9.563969 7.548605 7.585018 7.508316 7.869327 24 C 8.698293 6.686729 6.541365 6.558237 6.809070 25 C 7.652499 5.486563 5.287174 5.200072 5.508873 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022760 3.635860 2.525835 3.555049 3.567976 28 C 4.603267 4.771021 3.793505 4.696189 4.572090 29 C 4.614914 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384011 3.832055 4.406799 4.702407 31 C 3.266207 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702409 4.709087 5.898176 34 H 4.704731 2.636488 1.919518 2.479501 3.009348 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918816 5.584720 5.821974 4.936892 5.688606 37 H 8.707667 6.489561 6.815507 6.306822 7.009118 38 H 10.311809 8.253946 8.534816 8.253651 8.805282 39 H 9.001646 7.130936 6.869962 7.025349 7.144869 40 H 7.109967 4.979812 4.552362 4.566398 4.737604 41 H 4.531339 3.894747 2.722406 3.780364 3.654288 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437375 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087349 2.157230 2.846468 4.213120 46 H 6.183683 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722773 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534337 7.363078 28 C 6.071575 8.466910 7.874888 11.877212 8.739278 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135096 7.910538 12.682275 9.047106 31 C 4.500106 6.782040 6.560218 11.426410 7.714703 32 H 7.059233 8.501411 7.732753 10.104699 8.038716 33 H 5.474130 7.182627 7.017614 11.440374 8.010758 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721971 4.570560 2.155810 38 H 6.851477 5.050244 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801417 6.920520 42 H 7.580115 9.971412 9.579860 13.921148 10.586350 43 H 6.474606 8.684666 8.601621 13.555058 9.809001 44 H 3.044614 4.662559 4.599601 9.535388 5.744014 45 H 2.631774 3.929865 3.455214 7.854315 4.314536 46 H 2.745160 4.782388 4.140480 8.473143 5.014409 47 H 2.699090 4.526494 4.395805 9.382246 5.560880 48 H 3.427878 5.713611 5.374975 10.150565 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053877 8.999571 7.885033 6.674434 27 C 8.706658 9.618990 9.369388 8.139038 7.046754 28 C 10.083645 11.000474 10.732934 9.484241 8.412845 29 C 10.820409 11.833990 11.694232 10.505094 9.356404 30 C 10.279640 11.387078 11.407666 10.316498 9.085668 31 C 8.923654 10.050480 10.126486 9.084959 7.825984 32 H 8.966048 9.529727 9.243955 8.345820 7.704996 33 H 8.978213 10.028543 10.214707 9.380343 8.252592 34 H 5.149256 6.027634 5.844141 4.703368 3.517860 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235136 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286432 9.087105 8.705372 7.418603 6.423742 42 H 11.894969 12.899889 12.734366 11.525820 10.396845 43 H 10.990519 12.148167 12.253520 11.212313 9.951649 44 H 6.707985 7.877713 8.206630 7.445479 6.197650 45 H 5.310521 6.356023 6.568118 5.796640 4.630871 46 H 6.362728 7.338467 7.212647 6.061758 4.842050 47 H 6.749211 7.894674 8.044760 7.085175 5.784595 48 H 7.780699 8.868333 8.852764 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138621 5.137629 5.712844 6.259577 6.255149 33 H 3.393921 4.307533 4.737184 4.448544 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234995 8.256595 9.528859 9.938521 9.113535 37 H 8.326270 9.154268 10.513625 11.135778 10.472813 38 H 10.034510 10.646452 12.028845 12.830300 12.335250 39 H 8.101014 8.172760 9.469648 10.584637 10.536085 40 H 5.845602 6.097637 7.445843 8.444683 8.270157 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176232 5.237013 4.263450 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360042 3.611728 4.716618 5.485254 5.324348 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795288 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717571 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388310 5.246271 0.000000 35 H 2.804265 7.004580 4.399252 3.488745 0.000000 36 H 7.763674 9.348840 8.016691 5.250535 5.199777 37 H 9.098739 9.414927 9.050811 5.696820 6.828835 38 H 10.984103 10.351094 10.832937 7.057650 8.936631 39 H 9.377305 8.350024 9.752803 4.963891 8.038058 40 H 7.067229 7.169658 7.724637 2.690967 5.585010 41 H 3.358322 5.064633 5.006822 3.154353 4.414025 42 H 3.376736 6.943154 5.222313 6.904330 5.947166 43 H 2.129381 6.933864 3.785085 6.532442 4.530476 44 H 2.971966 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682289 3.705190 2.395452 3.255565 46 H 4.353280 7.438489 6.391985 2.552901 3.054031 47 H 4.500951 8.579680 6.691645 3.837274 2.508572 48 H 3.199571 7.595255 5.774944 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263605 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844814 10.138264 7.348354 5.422627 42 H 10.993724 12.213782 13.900973 11.566650 9.466202 43 H 9.610347 11.099128 13.062661 11.485653 9.182383 44 H 5.522573 6.719506 8.685160 7.983058 5.777127 45 H 4.826487 5.503192 7.206625 6.318414 4.272166 46 H 5.800006 6.802139 8.358519 6.287363 3.970879 47 H 5.429666 6.936602 8.818329 7.499812 5.133153 48 H 6.718199 8.072399 9.857018 7.990544 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371499 6.436919 6.187929 4.651639 4.331921 47 H 4.720203 6.816434 6.074743 4.766715 4.906407 48 H 3.315797 5.104003 4.705291 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496083847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097562844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000164 0.000005693 0.000002207 2 9 0.000002907 0.000004298 0.000002007 3 9 -0.000002747 -0.000002432 -0.000001288 4 8 -0.000001113 -0.000001330 -0.000000626 5 7 0.000004749 -0.000001236 0.000000080 6 7 0.000004568 -0.000003740 -0.000000921 7 7 0.000007364 -0.000003086 -0.000000299 8 7 -0.000001438 0.000001274 0.000000287 9 7 -0.000003617 -0.000007478 -0.000003297 10 6 0.000006296 -0.000004743 -0.000001040 11 6 0.000006472 -0.000000935 0.000000455 12 6 0.000003193 0.000000592 0.000000606 13 6 0.000000281 0.000000758 0.000000269 14 6 -0.000001151 0.000003191 0.000001112 15 6 -0.000004070 0.000003411 0.000000824 16 6 -0.000000963 0.000003200 0.000001059 17 6 -0.000000294 0.000004052 0.000001527 18 6 -0.000001101 0.000001705 0.000000581 19 6 -0.000003327 -0.000005841 -0.000002780 20 6 -0.000001633 -0.000000238 -0.000000275 21 6 -0.000000864 -0.000000045 -0.000000099 22 6 -0.000001319 -0.000001908 -0.000000921 23 6 -0.000002649 -0.000004013 -0.000001832 24 6 -0.000003449 -0.000004238 -0.000001967 25 6 -0.000002902 -0.000002364 -0.000001265 26 6 0.000000134 0.000000878 0.000000314 27 6 -0.000001331 -0.000000845 -0.000000433 28 6 -0.000001324 -0.000000780 -0.000000436 29 6 -0.000000101 0.000001056 0.000000368 30 6 0.000001339 0.000002748 0.000001269 31 6 0.000001506 0.000002574 0.000001204 32 1 0.000006615 -0.000006710 -0.000001794 33 1 0.000006880 0.000000878 0.000001189 34 1 -0.000001316 -0.000001182 -0.000000633 35 1 -0.000000105 0.000004760 0.000001836 36 1 0.000000133 0.000004860 0.000001897 37 1 0.000000161 0.000001585 0.000000627 38 1 -0.000000787 -0.000001701 -0.000000767 39 1 -0.000004460 -0.000005848 -0.000002804 40 1 -0.000003528 -0.000002525 -0.000001420 41 1 -0.000002304 -0.000002271 -0.000001161 42 1 -0.000000183 0.000001052 0.000000369 43 1 0.000002428 0.000004168 0.000001899 44 1 0.000004072 0.000002361 0.000001406 45 1 0.000003141 0.000000072 0.000000411 46 1 -0.000005064 0.000001761 0.000000067 47 1 -0.000005012 0.000005053 0.000001341 48 1 -0.000004252 0.000003505 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002802 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 0.000000018 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= -3.05D-11 DEPred=-3.87D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00238 0.00310 0.00354 0.00690 Eigenvalues --- 0.00844 0.01128 0.01320 0.01684 0.01762 Eigenvalues --- 0.01831 0.01887 0.01942 0.02114 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02235 0.02244 Eigenvalues --- 0.02249 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02323 0.02562 Eigenvalues --- 0.02607 0.02654 0.03837 0.04519 0.04712 Eigenvalues --- 0.04853 0.04977 0.05380 0.05459 0.05607 Eigenvalues --- 0.05697 0.05964 0.05999 0.06569 0.06928 Eigenvalues --- 0.07527 0.08318 0.08564 0.09617 0.12745 Eigenvalues --- 0.15350 0.15564 0.15727 0.15894 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16020 0.16074 0.16142 0.16404 0.17047 Eigenvalues --- 0.19124 0.19406 0.20579 0.22050 0.22248 Eigenvalues --- 0.22788 0.22920 0.23081 0.23591 0.24005 Eigenvalues --- 0.24186 0.24590 0.24947 0.24996 0.25105 Eigenvalues --- 0.25209 0.25678 0.25824 0.26235 0.26340 Eigenvalues --- 0.29500 0.30046 0.30395 0.31274 0.32633 Eigenvalues --- 0.33635 0.34211 0.34748 0.34953 0.35012 Eigenvalues --- 0.35077 0.35143 0.35354 0.35841 0.35949 Eigenvalues --- 0.35974 0.35993 0.36028 0.36077 0.36203 Eigenvalues --- 0.36399 0.36482 0.36575 0.37042 0.38496 Eigenvalues --- 0.39097 0.40168 0.41329 0.42283 0.42913 Eigenvalues --- 0.43173 0.43811 0.46104 0.46270 0.46837 Eigenvalues --- 0.47200 0.47496 0.47605 0.47934 0.48322 Eigenvalues --- 0.48845 0.49386 0.50235 0.52374 0.52707 Eigenvalues --- 0.53499 0.53934 0.54536 0.55872 0.60166 Eigenvalues --- 0.63722 0.67338 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.34733854D-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= 1.69108930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14633 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.176675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103185 6.706983 2 9 0 -1.697884 11.030905 3.033333 3 9 0 2.321167 9.169572 -0.074209 4 8 0 1.177291 8.315270 4.492397 5 7 0 1.079651 11.286675 4.980743 6 7 0 2.365496 11.070296 5.325308 7 7 0 2.158509 13.025110 4.211844 8 7 0 -0.480523 7.326306 6.511777 9 7 0 3.577084 4.015071 12.028584 10 6 0 2.968307 12.140093 4.843920 11 6 0 0.977189 12.448411 4.315641 12 6 0 0.046933 10.313799 5.240877 13 6 0 0.063481 9.133601 4.239530 14 6 0 -1.258149 8.319286 4.395900 15 6 0 -1.262562 7.089618 3.487101 16 6 0 -1.427922 7.895396 5.824340 17 6 0 -2.170539 7.374843 8.072300 18 6 0 -0.877216 7.027831 7.795476 19 6 0 2.820746 4.525195 11.313065 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209418 6.270637 10.078575 22 6 0 0.686325 5.659746 10.934055 23 6 0 1.889812 5.153219 10.432553 24 6 0 2.181410 5.264935 9.070391 25 6 0 1.275738 5.875568 8.223225 26 6 0 0.192784 9.629637 2.811920 27 6 0 1.221344 9.171544 1.995036 28 6 0 1.317735 9.627878 0.693657 29 6 0 0.424138 10.533366 0.153404 30 6 0 -0.604210 11.000374 0.960203 31 6 0 -0.697876 10.542430 2.259063 32 1 0 4.029017 12.289429 4.959973 33 1 0 0.037382 12.824352 3.947018 34 1 0 0.991750 7.853974 5.328301 35 1 0 -2.085137 8.975128 4.125335 36 1 0 -2.727370 7.232213 8.982027 37 1 0 -1.127662 6.672337 10.482487 38 1 0 0.464413 5.577783 11.987981 39 1 0 3.110749 4.872473 8.683995 40 1 0 1.494964 5.956828 7.169195 41 1 0 1.937647 8.464618 2.381719 42 1 0 0.534637 10.864802 -0.868129 43 1 0 -1.328726 11.713618 0.596352 44 1 0 -0.907535 10.831519 5.209497 45 1 0 0.199186 9.921039 6.243318 46 1 0 -0.412165 6.452170 3.721665 47 1 0 -2.178112 6.518186 3.627616 48 1 0 -1.197725 7.387449 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647030 4.215468 4.784577 0.000000 5 N 5.382643 3.401842 5.619255 3.012850 0.000000 6 N 6.202066 4.665378 5.724465 3.113798 1.348681 7 N 7.487716 4.498612 5.767312 4.819138 2.185702 8 N 2.551100 5.225475 7.390691 2.793616 4.523575 9 N 9.328367 12.568283 13.214530 9.002491 10.430027 10 C 7.364455 5.126584 5.781935 4.237993 2.077032 11 C 6.297005 3.287803 5.641617 4.141755 1.342568 12 C 3.966867 2.903770 5.893347 2.414964 1.442451 13 C 3.993460 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752957 3.991134 5.463722 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301203 17 C 1.711866 6.243506 9.474286 4.990799 5.951797 18 C 2.538383 6.275038 8.760631 4.097418 5.467157 19 C 8.171580 11.458457 12.308121 7.974154 9.425886 20 C 3.975438 7.546959 9.488414 4.770957 6.242644 21 C 4.688187 8.631982 10.857565 6.108099 7.267065 22 C 6.059614 9.846583 11.669339 6.984828 8.201156 23 C 6.749030 10.107780 11.256519 6.766957 8.246083 24 C 6.283990 9.205509 9.944317 5.592033 7.362095 25 C 4.971900 7.896513 8.988371 4.458803 6.311278 26 C 5.204131 2.363726 3.615442 2.349641 2.869861 27 C 6.352225 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740954 3.611719 2.347437 4.930927 4.929541 30 C 6.833871 2.344126 3.602732 4.781205 4.368306 31 C 5.531249 1.355772 4.055061 3.669369 3.334823 32 H 8.283962 6.171971 6.163866 4.913748 3.115238 33 H 6.208892 2.657522 5.894350 4.682804 2.125880 34 H 4.138700 4.753304 5.717103 0.972602 3.451371 35 H 2.844897 2.359799 6.090115 3.348669 4.011341 36 H 2.442361 7.132802 10.547820 6.047824 6.851449 37 H 4.410460 8.649402 11.383077 6.625195 7.512225 38 H 6.753028 10.705035 12.721828 8.011605 9.059324 39 H 7.106789 9.642572 9.787473 5.758524 7.679936 40 H 4.915188 7.283261 7.966884 3.581677 5.776597 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889340 43 H 7.269946 2.557587 4.499282 5.745263 5.020503 44 H 3.696831 2.323811 6.411251 3.345481 2.051439 45 H 3.625005 3.890332 6.706613 2.569224 2.057736 46 H 4.223771 4.805381 5.409625 2.567399 5.213754 47 H 3.538306 4.576944 6.401318 3.903342 5.931480 48 H 4.648425 3.724842 4.678732 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688090 0.000000 9 N 9.807041 12.012268 7.606814 0.000000 10 C 1.318932 1.355930 6.152132 10.863056 0.000000 11 C 2.201369 1.318663 5.760547 11.720502 2.082952 12 C 2.440317 3.587320 3.289151 9.910040 3.468047 13 C 3.198276 4.419700 2.953872 9.960628 4.224014 14 C 4.643561 5.818265 2.463259 10.008177 5.715087 15 C 5.691010 6.889052 3.133093 10.287466 6.726701 16 C 4.971824 6.463481 1.301537 8.865645 6.189144 17 C 6.463586 8.097486 2.300814 7.744381 7.716073 18 C 5.740944 7.617440 1.376349 6.843735 7.045208 19 C 8.882502 11.095695 6.465058 1.159414 9.992912 20 C 6.220581 8.289059 2.455744 5.377781 7.515909 21 C 7.229139 9.254648 3.729609 4.819514 8.482339 22 C 7.971932 10.079882 4.867802 3.501348 9.181072 23 C 7.830838 10.036736 5.070827 2.586422 9.011791 24 C 6.910987 9.155671 4.228669 3.501567 8.108641 25 C 6.047371 8.245387 2.849237 4.820622 7.316336 26 C 3.621227 4.165705 4.409945 11.310337 4.258513 27 C 4.000631 4.543400 5.167417 11.524357 4.469933 28 C 4.962918 4.962431 6.510106 12.848690 5.124480 29 C 5.550293 5.068310 7.178617 13.908599 5.572729 30 C 5.279980 4.722853 6.658382 13.739969 5.398620 31 C 4.366319 4.258637 5.336316 12.503009 4.761817 32 H 2.094531 2.144697 6.883069 10.891947 1.077440 33 H 3.224362 2.147002 6.088903 12.467744 3.140536 34 H 3.497415 5.417420 1.961284 8.143398 4.744704 35 H 5.063378 5.866717 3.314891 10.914406 6.005886 36 H 7.351174 8.954558 3.340556 7.705689 8.582072 37 H 7.625004 9.511971 4.075905 5.620153 8.858146 38 H 8.841551 10.899584 5.825723 3.483165 10.018533 39 H 7.088666 9.347319 4.861796 3.484090 8.220995 40 H 5.505024 7.690697 2.492031 5.631990 6.768339 41 H 3.954406 4.918966 4.919418 10.749336 4.542446 42 H 6.461651 5.754131 8.247092 14.916451 6.338503 43 H 6.035243 5.191590 7.413515 14.629782 6.057079 44 H 3.283771 3.899715 3.763614 10.633706 4.107086 45 H 2.618479 4.195365 2.695685 8.930843 3.814518 46 H 5.622646 7.074756 2.924638 9.531970 6.711149 47 H 6.651934 7.841406 3.442855 10.486378 7.718216 48 H 5.879849 6.795544 4.132813 11.228172 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054202 4.644524 4.772232 3.903888 4.682929 18 C 6.703041 4.263522 4.238388 3.656513 4.326015 19 C 10.730331 8.835918 8.881149 8.881424 9.192137 20 C 7.544414 5.242676 5.249810 4.912714 5.438197 21 C 8.531374 6.310007 6.508877 6.131035 6.725130 22 C 9.485461 7.381145 7.567844 7.321312 7.829420 23 C 9.563959 7.548595 7.585015 7.508317 7.869334 24 C 8.698283 6.686718 6.541362 6.558238 6.809078 25 C 7.652491 5.486553 5.287171 5.200073 5.508880 26 C 3.289673 2.527683 1.516853 2.516191 3.004263 27 C 4.022769 3.635859 2.525835 3.555049 3.567977 28 C 4.603275 4.771020 3.793505 4.696189 4.572092 29 C 4.614919 5.106161 4.334264 5.072574 5.081131 30 C 3.982034 4.384010 3.832055 4.406800 4.702409 31 C 3.266208 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118961 6.635838 7.563610 33 H 1.077243 2.824366 3.702417 4.709089 5.898183 34 H 4.704736 2.636486 1.919518 2.479502 3.009349 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918815 5.584723 5.821976 4.936892 5.688604 37 H 8.707664 6.489560 6.815508 6.306822 7.009119 38 H 10.311802 8.253941 8.534815 8.253651 8.805285 39 H 9.001634 7.130922 6.869957 7.025350 7.144878 40 H 7.109958 4.979799 4.552358 4.566399 4.737613 41 H 4.531351 3.894747 2.722406 3.780364 3.654289 42 H 5.438303 6.153164 5.413616 6.115860 6.037381 43 H 4.437372 5.042177 4.676267 5.095394 5.453639 44 H 2.639223 1.086291 2.183262 2.663867 4.134552 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183689 4.175039 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015030 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258215 6.734811 27 C 4.828119 7.187916 6.530281 10.534340 7.363080 28 C 6.071576 8.466912 7.874890 11.877216 8.739280 29 C 6.522923 8.911651 8.507853 12.898833 9.517897 30 C 5.829170 8.135096 7.910537 12.682272 9.047105 31 C 4.500106 6.782040 6.560217 11.426407 7.714701 32 H 7.059238 8.501426 7.732763 10.104704 8.038726 33 H 5.474127 7.182619 7.017606 11.440358 8.010747 34 H 2.470340 4.214163 3.203514 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721970 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157534 5.876056 4.619404 2.667717 3.397226 40 H 3.756321 4.032652 2.677034 4.580276 2.144399 41 H 4.847959 7.102641 6.268698 9.801421 6.920524 42 H 7.580116 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684665 8.601619 13.555054 9.808999 44 H 3.044610 4.662556 4.599593 9.535373 5.744003 45 H 2.631777 3.929871 3.455212 7.854302 4.314529 46 H 2.745160 4.782387 4.140482 8.473152 5.014414 47 H 2.699091 4.526492 4.395808 9.382256 5.560886 48 H 3.427878 5.713610 5.374976 10.150572 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053877 8.999571 7.885031 6.674433 27 C 8.706661 9.618993 9.369391 8.139040 7.046755 28 C 10.083648 11.000477 10.732938 9.484244 8.412847 29 C 10.820410 11.833991 11.694233 10.505095 9.356405 30 C 10.279639 11.387077 11.407664 10.316496 9.085667 31 C 8.923652 10.050477 10.126483 9.084956 7.825981 32 H 8.966063 9.529740 9.243962 8.345820 7.704997 33 H 8.978201 10.028530 10.214693 9.380331 8.252581 34 H 5.149259 6.027636 5.844141 4.703366 3.517859 35 H 6.802474 8.064206 8.377841 7.511493 6.139663 36 H 2.909832 4.235136 5.267315 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286437 9.087110 8.705377 7.418607 6.423745 42 H 11.894970 12.899890 12.734367 11.525822 10.396847 43 H 10.990516 12.148164 12.253517 11.212310 9.951646 44 H 6.707975 7.877702 8.206616 7.445464 6.197636 45 H 5.310517 6.356016 6.568106 5.796625 4.630857 46 H 6.362732 7.338473 7.212655 6.061768 4.842059 47 H 6.749215 7.894680 8.044769 7.085187 5.784606 48 H 7.780701 8.868337 8.852770 7.736761 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138610 5.137615 5.712824 6.259554 6.255128 33 H 3.393936 4.307553 4.737205 4.448562 3.558033 34 H 3.181744 3.591568 4.973221 5.854987 5.614909 35 H 2.709680 3.938219 4.876683 4.949829 4.038914 36 H 7.234996 8.256597 9.528860 9.938521 9.113535 37 H 8.326271 9.154271 10.513628 11.135779 10.472812 38 H 10.034510 10.646455 12.028848 12.830301 12.335248 39 H 8.101011 8.172761 9.469650 10.584638 10.536083 40 H 5.845600 6.097638 7.445845 8.444684 8.270155 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360044 3.611730 4.716621 5.485258 5.324351 47 H 3.995952 4.611065 5.522612 5.912995 5.448143 48 H 2.664145 3.038879 3.795289 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717555 0.000000 33 H 2.932058 4.152755 0.000000 34 H 4.416203 5.388313 5.246277 0.000000 35 H 2.804265 7.004577 4.399251 3.488746 0.000000 36 H 7.763674 9.348857 8.016683 5.250539 5.199776 37 H 9.098738 9.414947 9.050800 5.696824 6.828834 38 H 10.984101 10.351111 10.832923 7.057653 8.936630 39 H 9.377301 8.350017 9.752790 4.963888 8.038058 40 H 7.067226 7.169653 7.724627 2.690962 5.585011 41 H 3.358322 5.064623 5.006841 3.154354 4.414024 42 H 3.376736 6.943128 5.222331 6.904331 5.947165 43 H 2.129381 6.933842 3.785095 6.532442 4.530475 44 H 2.971967 5.153378 2.541281 3.533719 2.451192 45 H 4.130997 4.682292 3.705186 2.395448 3.255569 46 H 4.353282 7.438488 6.391994 2.552902 3.054031 47 H 4.500952 8.579678 6.691649 3.837275 2.508572 48 H 3.199573 7.595247 5.774954 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844819 10.138269 7.348357 5.422629 42 H 10.993725 12.213783 13.900974 11.566652 9.466204 43 H 9.610346 11.099126 13.062658 11.485650 9.182381 44 H 5.522571 6.719499 8.685150 7.983042 5.777112 45 H 4.826494 5.503194 7.206620 6.318395 4.272149 46 H 5.800004 6.802140 8.358524 6.287375 3.970890 47 H 5.429663 6.936603 8.818333 7.499826 5.133166 48 H 6.718197 8.072399 9.857022 7.990553 5.625158 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715571 0.000000 45 H 4.478321 7.181637 6.118503 1.767085 0.000000 46 H 3.371501 6.436923 6.187932 4.651638 4.331921 47 H 4.720203 6.816436 6.074745 4.766713 4.906409 48 H 3.315795 5.104006 4.705294 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497790934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099269905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000112 0.000005712 0.000002222 2 9 0.000002890 0.000004297 0.000002019 3 9 -0.000002762 -0.000002426 -0.000001266 4 8 -0.000001052 -0.000001356 -0.000000647 5 7 0.000004711 -0.000001300 0.000000095 6 7 0.000004591 -0.000003680 -0.000000811 7 7 0.000007442 -0.000003095 -0.000000316 8 7 -0.000001452 0.000001248 0.000000318 9 7 -0.000003669 -0.000007464 -0.000003358 10 6 0.000006261 -0.000004721 -0.000001068 11 6 0.000006459 -0.000000971 0.000000373 12 6 0.000003169 0.000000605 0.000000623 13 6 0.000000224 0.000000807 0.000000339 14 6 -0.000001123 0.000003181 0.000001086 15 6 -0.000004065 0.000003386 0.000000807 16 6 -0.000000915 0.000003189 0.000001138 17 6 -0.000000231 0.000004072 0.000001537 18 6 -0.000001104 0.000001702 0.000000524 19 6 -0.000003079 -0.000005992 -0.000002534 20 6 -0.000001636 -0.000000232 -0.000000299 21 6 -0.000000873 -0.000000012 -0.000000139 22 6 -0.000001480 -0.000001824 -0.000000861 23 6 -0.000002717 -0.000003970 -0.000001900 24 6 -0.000003446 -0.000004216 -0.000002167 25 6 -0.000002944 -0.000002356 -0.000001276 26 6 0.000000158 0.000000842 0.000000353 27 6 -0.000001280 -0.000000858 -0.000000478 28 6 -0.000001356 -0.000000741 -0.000000481 29 6 -0.000000077 0.000001019 0.000000394 30 6 0.000001351 0.000002743 0.000001239 31 6 0.000001470 0.000002623 0.000001173 32 1 0.000006598 -0.000006714 -0.000001779 33 1 0.000006871 0.000000893 0.000001157 34 1 -0.000001340 -0.000001175 -0.000000631 35 1 -0.000000116 0.000004769 0.000001831 36 1 0.000000129 0.000004866 0.000001894 37 1 0.000000177 0.000001581 0.000000630 38 1 -0.000000776 -0.000001704 -0.000000737 39 1 -0.000004435 -0.000005879 -0.000002802 40 1 -0.000003528 -0.000002543 -0.000001393 41 1 -0.000002297 -0.000002270 -0.000001151 42 1 -0.000000188 0.000001046 0.000000384 43 1 0.000002422 0.000004162 0.000001899 44 1 0.000004101 0.000002355 0.000001415 45 1 0.000003139 0.000000065 0.000000394 46 1 -0.000005071 0.000001771 0.000000068 47 1 -0.000005013 0.000005060 0.000001345 48 1 -0.000004251 0.000003503 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002803 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 0.000000034 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= -1.00D-11 DEPred=-1.18D-12 R= 8.50D+00 Trust test= 8.50D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00235 0.00294 0.00349 0.00688 Eigenvalues --- 0.00846 0.01126 0.01321 0.01683 0.01758 Eigenvalues --- 0.01827 0.01883 0.01942 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02234 0.02243 Eigenvalues --- 0.02249 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02323 0.02560 Eigenvalues --- 0.02597 0.02648 0.03818 0.04519 0.04711 Eigenvalues --- 0.04853 0.04968 0.05379 0.05456 0.05605 Eigenvalues --- 0.05696 0.05958 0.05976 0.06564 0.06880 Eigenvalues --- 0.07521 0.08292 0.08542 0.09611 0.12730 Eigenvalues --- 0.15288 0.15534 0.15708 0.15894 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16016 0.16074 0.16142 0.16389 0.17050 Eigenvalues --- 0.19114 0.19411 0.20600 0.22051 0.22242 Eigenvalues --- 0.22764 0.22906 0.23077 0.23589 0.24008 Eigenvalues --- 0.24188 0.24595 0.24947 0.24995 0.25101 Eigenvalues --- 0.25204 0.25681 0.25817 0.26213 0.26305 Eigenvalues --- 0.29467 0.30043 0.30388 0.31266 0.32609 Eigenvalues --- 0.33632 0.34231 0.34746 0.34951 0.35009 Eigenvalues --- 0.35072 0.35137 0.35349 0.35840 0.35949 Eigenvalues --- 0.35975 0.35993 0.36029 0.36077 0.36196 Eigenvalues --- 0.36399 0.36482 0.36574 0.37055 0.38506 Eigenvalues --- 0.39089 0.40155 0.41329 0.42288 0.42906 Eigenvalues --- 0.43149 0.43792 0.46099 0.46268 0.46828 Eigenvalues --- 0.47179 0.47477 0.47605 0.47934 0.48308 Eigenvalues --- 0.48844 0.49357 0.50243 0.52342 0.52687 Eigenvalues --- 0.53471 0.53934 0.54528 0.55864 0.60165 Eigenvalues --- 0.63698 0.67410 1.28687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.09507485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13919436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.052594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103222 6.706998 2 9 0 -1.697905 11.030886 3.033307 3 9 0 2.321190 9.169576 -0.074192 4 8 0 1.177294 8.315299 4.492413 5 7 0 1.079628 11.286694 4.980750 6 7 0 2.365460 11.070334 5.325373 7 7 0 2.158504 13.025115 4.211845 8 7 0 -0.480521 7.326303 6.511775 9 7 0 3.577078 4.015013 12.028553 10 6 0 2.968283 12.140122 4.843978 11 6 0 0.977184 12.448410 4.315610 12 6 0 0.046907 10.313819 5.240871 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262540 7.089611 3.487109 16 6 0 -1.427918 7.895403 5.824343 17 6 0 -2.170522 7.374879 8.072314 18 6 0 -0.877207 7.027844 7.795480 19 6 0 2.820743 4.525150 11.313040 20 6 0 0.069096 6.385301 8.712482 21 6 0 -0.209386 6.270677 10.078581 22 6 0 0.686354 5.659772 10.934054 23 6 0 1.889812 5.153191 10.432536 24 6 0 2.181384 5.264869 9.070366 25 6 0 1.275716 5.875516 8.223207 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221354 9.171553 1.995046 28 6 0 1.317747 9.627876 0.693663 29 6 0 0.424141 10.533346 0.153396 30 6 0 -0.604218 11.000349 0.960184 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028988 12.289469 4.960070 33 1 0 0.037389 12.824335 3.946939 34 1 0 0.991751 7.853999 5.328314 35 1 0 -2.085140 8.975116 4.125328 36 1 0 -2.727347 7.232262 8.982047 37 1 0 -1.127606 6.672421 10.482504 38 1 0 0.464463 5.577840 11.987987 39 1 0 3.110700 4.872365 8.683957 40 1 0 1.494920 5.956748 7.169170 41 1 0 1.937663 8.464639 2.381740 42 1 0 0.534643 10.864774 -0.868140 43 1 0 -1.328741 11.713580 0.596322 44 1 0 -0.907562 10.831536 5.209472 45 1 0 0.199144 9.921066 6.243317 46 1 0 -0.412137 6.452174 3.721683 47 1 0 -2.178084 6.518170 3.627623 48 1 0 -1.197701 7.387436 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382607 3.401862 5.619262 3.012839 0.000000 6 N 6.202012 4.665411 5.724521 3.113804 1.348681 7 N 7.487687 4.498644 5.767301 4.819113 2.185702 8 N 2.551100 5.225486 7.390684 2.793616 4.523583 9 N 9.328367 12.568308 13.214507 9.002490 10.430059 10 C 7.364408 5.126622 5.781978 4.237984 2.077032 11 C 6.296985 3.287823 5.641585 4.141728 1.342568 12 C 3.966834 2.903772 5.893348 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752978 3.991132 5.463720 2.909594 5.033113 16 C 1.731160 4.206427 7.104368 2.955923 4.301197 17 C 1.711866 6.243504 9.474280 4.990787 5.951768 18 C 2.538383 6.275045 8.760622 4.097410 5.467149 19 C 8.171579 11.458480 12.308099 7.974152 9.425914 20 C 3.975438 7.546971 9.488401 4.770951 6.242648 21 C 4.688189 8.631985 10.857543 6.108079 7.267040 22 C 6.059615 9.846591 11.669314 6.984811 8.201143 23 C 6.749029 10.107799 11.256499 6.766954 8.246104 24 C 6.283987 9.205537 9.944306 5.592045 7.362147 25 C 4.971897 7.896538 8.988363 4.458817 6.311325 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021577 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833865 2.344125 3.602732 4.781205 4.368327 31 C 5.531241 1.355772 4.055061 3.669369 3.334841 32 H 8.283908 6.172014 6.163936 4.913744 3.115238 33 H 6.208887 2.657523 5.894278 4.682769 2.125879 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442362 7.132798 10.547814 6.047810 6.851413 37 H 4.410464 8.649393 11.383050 6.625165 7.512170 38 H 6.753030 10.705038 12.721799 8.011582 9.059295 39 H 7.106786 9.642609 9.787468 5.758550 7.680014 40 H 4.915182 7.283294 7.966886 3.581714 5.776676 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889358 43 H 7.269941 2.557587 4.499282 5.745263 5.020526 44 H 3.696810 2.323806 6.411244 3.345481 2.051440 45 H 3.624953 3.890329 6.706619 2.569228 2.057734 46 H 4.223790 4.805379 5.409623 2.567402 5.213751 47 H 3.538339 4.576941 6.401317 3.903345 5.931481 48 H 4.648443 3.724838 4.678731 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807048 12.012294 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863063 0.000000 11 C 2.201369 1.318663 5.760558 11.720542 2.082952 12 C 2.440317 3.587320 3.289168 9.910079 3.468046 13 C 3.198290 4.419693 2.953877 9.960637 4.224020 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133078 10.287434 6.726709 16 C 4.971808 6.463476 1.301537 8.865643 6.189131 17 C 6.463529 8.097460 2.300814 7.744381 7.716023 18 C 5.740910 7.617430 1.376349 6.843735 7.045179 19 C 8.882504 11.095717 6.465056 1.159414 9.992914 20 C 6.220557 8.289058 2.455743 5.377781 7.515888 21 C 7.229075 9.254616 3.729606 4.819514 8.482277 22 C 7.971881 10.079861 4.867800 3.501349 9.181022 23 C 7.830833 10.036751 5.070825 2.586423 9.011786 24 C 6.911026 9.155717 4.228668 3.501567 8.108678 25 C 6.047406 8.245429 2.849237 4.820622 7.316369 26 C 3.621267 4.165705 4.409947 11.310341 4.258543 27 C 4.000678 4.543390 5.167414 11.524348 4.469964 28 C 4.962975 4.962430 6.510102 12.848678 5.124526 29 C 5.550353 5.068327 7.178616 13.908595 5.572786 30 C 5.280034 4.722882 6.658384 13.739976 5.398676 31 C 4.366364 4.258658 5.336321 12.503020 4.761861 32 H 2.094531 2.144697 6.883057 10.891937 1.077440 33 H 3.224362 2.147002 6.088921 12.467799 3.140536 34 H 3.497413 5.417403 1.961282 8.143397 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351106 8.954525 3.340556 7.705689 8.582011 37 H 7.624904 9.511909 4.075901 5.620154 8.858050 38 H 8.841477 10.899545 5.825720 3.483165 10.018459 39 H 7.088744 9.347395 4.861796 3.484090 8.221071 40 H 5.505106 7.690769 2.492031 5.631990 6.768414 41 H 3.954444 4.918942 4.919412 10.749318 4.542462 42 H 6.461714 5.754150 8.247089 14.916445 6.338565 43 H 6.035297 5.191629 7.413519 14.629795 6.057140 44 H 3.283768 3.899719 3.763644 10.633759 4.107086 45 H 2.618466 4.195365 2.695702 8.930893 3.814510 46 H 5.622657 7.074744 2.924619 9.531929 6.711150 47 H 6.651943 7.841406 3.442837 10.486338 7.718222 48 H 5.879873 6.795543 4.132801 11.228139 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644505 4.772223 3.903889 4.682938 18 C 6.703044 4.263525 4.238386 3.656512 4.326009 19 C 10.730367 8.835954 8.881158 8.881419 9.192108 20 C 7.544428 5.242692 5.249812 4.912712 5.438182 21 C 8.531364 6.310001 6.508867 6.131031 6.725123 22 C 9.485462 7.381150 7.567838 7.321307 7.829407 23 C 9.563989 7.548626 7.585022 7.508313 7.869307 24 C 8.698337 6.686771 6.541381 6.558235 6.809041 25 C 7.652540 5.486604 5.287190 5.200070 5.508846 26 C 3.289656 2.527684 1.516853 2.516192 3.004263 27 C 4.022740 3.635860 2.525835 3.555050 3.567977 28 C 4.603249 4.771022 3.793505 4.696189 4.572090 29 C 4.614906 5.106163 4.334264 5.072574 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702392 4.709082 5.898162 34 H 4.704721 2.636492 1.919519 2.479500 3.009344 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584700 5.821965 4.936893 5.688616 37 H 8.707628 6.489528 6.815485 6.306817 7.009123 38 H 10.311789 8.253934 8.534803 8.253646 8.805277 39 H 9.001711 7.130995 6.869987 7.025347 7.144832 40 H 7.110031 4.979874 4.552393 4.566396 4.737566 41 H 4.531314 3.894747 2.722406 3.780365 3.654291 42 H 5.438291 6.153166 5.413616 6.115859 6.037377 43 H 4.437384 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213115 46 H 6.183673 4.175039 2.772093 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828117 7.187909 6.530274 10.534330 7.363072 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135092 7.910537 12.682279 9.047107 31 C 4.500106 6.782035 6.560218 11.426417 7.714705 32 H 7.059221 8.501363 7.732723 10.104689 8.038690 33 H 5.474133 7.182628 7.017625 11.440409 8.010777 34 H 2.470335 4.214150 3.203505 7.088257 3.802756 35 H 2.117634 4.259899 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920511 42 H 7.580115 9.971409 9.579858 13.921144 10.586346 43 H 6.474606 8.684663 8.601621 13.555065 9.809004 44 H 3.044620 4.662554 4.599612 9.535423 5.744035 45 H 2.631764 3.929836 3.455210 7.854348 4.314547 46 H 2.745159 4.782394 4.140473 8.473113 5.014392 47 H 2.699092 4.526509 4.395803 9.382219 5.560868 48 H 3.427878 5.713618 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053869 8.999572 7.885043 6.674445 27 C 8.706643 9.618976 9.369381 8.139041 7.046758 28 C 10.083630 11.000460 10.732926 9.484242 8.412847 29 C 10.820397 11.833980 11.694229 10.505099 9.356410 30 C 10.279633 11.387073 11.407668 10.316509 9.085679 31 C 8.923647 10.050476 10.126492 9.084974 7.825998 32 H 8.965981 9.529668 9.243940 8.345848 7.705022 33 H 8.978215 10.028553 10.214738 9.380391 8.252635 34 H 5.149240 6.027621 5.844139 4.703379 3.517873 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705360 7.418601 6.423742 42 H 11.894957 12.899878 12.734361 11.525823 10.396849 43 H 10.990513 12.148165 12.253526 11.212327 9.951661 44 H 6.707988 7.877725 8.206662 7.445527 6.197695 45 H 5.310507 6.356022 6.568146 5.796693 4.630923 46 H 6.362720 7.338453 7.212620 6.061720 4.842014 47 H 6.749213 7.894668 8.044736 7.085137 5.784559 48 H 7.780694 8.868323 8.852744 7.736725 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137663 5.712892 6.259633 6.255199 33 H 3.393890 4.307491 4.737137 4.448503 3.557990 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234988 8.256590 9.528854 9.938517 9.113531 37 H 8.326250 9.154246 10.513604 11.135760 10.472797 38 H 10.034496 10.646433 12.028825 12.830285 12.335239 39 H 8.101033 8.172770 9.469655 10.584648 10.536103 40 H 5.845625 6.097652 7.445855 8.444697 8.270175 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360043 3.611729 4.716618 5.485253 5.324347 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717608 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388303 5.246259 0.000000 35 H 2.804266 7.004591 4.399254 3.488744 0.000000 36 H 7.763669 9.348781 8.016692 5.250525 5.199778 37 H 9.098723 9.414827 9.050794 5.696795 6.828833 38 H 10.984094 10.351011 10.832937 7.057633 8.936631 39 H 9.377327 8.350091 9.752866 4.963912 8.038060 40 H 7.067252 7.169726 7.724695 2.691002 5.585011 41 H 3.358322 5.064656 5.006779 3.154351 4.414026 42 H 3.376736 6.943215 5.222272 6.904329 5.947167 43 H 2.129381 6.933917 3.785066 6.532442 4.530476 44 H 2.971961 5.153377 2.541293 3.533728 2.451194 45 H 4.130997 4.682282 3.705197 2.395459 3.255557 46 H 4.353279 7.438495 6.391967 2.552896 3.054031 47 H 4.500949 8.579688 6.691636 3.837270 2.508572 48 H 3.199568 7.595274 5.774924 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844789 10.138240 7.348360 5.422640 42 H 10.993722 12.213764 13.900957 11.566659 9.466214 43 H 9.610344 11.099115 13.062654 11.485674 9.182402 44 H 5.522564 6.719489 8.685162 7.983119 5.777188 45 H 4.826454 5.503151 7.206611 6.318486 4.272243 46 H 5.800014 6.802140 8.358509 6.287316 3.970829 47 H 5.429685 6.936619 8.818331 7.499761 5.133099 48 H 6.718209 8.072402 9.857012 7.990508 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715564 0.000000 45 H 4.478326 7.181641 6.118505 1.767085 0.000000 46 H 3.371502 6.436918 6.187927 4.651642 4.331919 47 H 4.720205 6.816432 6.074739 4.766717 4.906401 48 H 3.315799 5.104001 4.705287 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495096191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096575226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000017 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2996 1497. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000112 0.000005675 0.000002209 2 9 0.000002921 0.000004307 0.000001991 3 9 -0.000002723 -0.000002446 -0.000001294 4 8 -0.000001019 -0.000001285 -0.000000710 5 7 0.000004925 -0.000001230 0.000000069 6 7 0.000004661 -0.000003794 -0.000000930 7 7 0.000007433 -0.000003051 -0.000000279 8 7 -0.000001484 0.000001268 0.000000334 9 7 -0.000003645 -0.000007463 -0.000003315 10 6 0.000006160 -0.000004745 -0.000001053 11 6 0.000006368 -0.000000933 0.000000475 12 6 0.000003108 0.000000548 0.000000615 13 6 0.000000218 0.000000682 0.000000323 14 6 -0.000001092 0.000003243 0.000001096 15 6 -0.000004074 0.000003396 0.000000821 16 6 -0.000000911 0.000003168 0.000001150 17 6 -0.000000278 0.000004002 0.000001498 18 6 -0.000001070 0.000001750 0.000000541 19 6 -0.000003231 -0.000005881 -0.000002708 20 6 -0.000001624 -0.000000253 -0.000000305 21 6 -0.000000873 -0.000000033 -0.000000115 22 6 -0.000001368 -0.000001908 -0.000000897 23 6 -0.000002679 -0.000003995 -0.000001880 24 6 -0.000003419 -0.000004229 -0.000001997 25 6 -0.000002940 -0.000002342 -0.000001264 26 6 0.000000170 0.000000865 0.000000379 27 6 -0.000001230 -0.000000881 -0.000000523 28 6 -0.000001426 -0.000000718 -0.000000396 29 6 -0.000000029 0.000001009 0.000000370 30 6 0.000001384 0.000002753 0.000001202 31 6 0.000001359 0.000002682 0.000001201 32 1 0.000006602 -0.000006723 -0.000001810 33 1 0.000006863 0.000000907 0.000001188 34 1 -0.000001357 -0.000001246 -0.000000552 35 1 -0.000000125 0.000004780 0.000001816 36 1 0.000000118 0.000004899 0.000001894 37 1 0.000000161 0.000001550 0.000000630 38 1 -0.000000793 -0.000001707 -0.000000754 39 1 -0.000004452 -0.000005838 -0.000002800 40 1 -0.000003508 -0.000002520 -0.000001405 41 1 -0.000002323 -0.000002274 -0.000001172 42 1 -0.000000200 0.000001055 0.000000388 43 1 0.000002430 0.000004165 0.000001906 44 1 0.000004067 0.000002347 0.000001385 45 1 0.000003143 0.000000106 0.000000424 46 1 -0.000005055 0.000001770 0.000000076 47 1 -0.000005010 0.000005052 0.000001343 48 1 -0.000004264 0.000003518 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007463 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000034 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= 2.14D-11 DEPred=-2.05D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00238 0.00316 0.00354 0.00689 Eigenvalues --- 0.00847 0.01133 0.01326 0.01684 0.01764 Eigenvalues --- 0.01832 0.01892 0.01943 0.02114 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02244 Eigenvalues --- 0.02249 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02314 0.02323 0.02563 Eigenvalues --- 0.02601 0.02662 0.03843 0.04519 0.04714 Eigenvalues --- 0.04853 0.04975 0.05382 0.05461 0.05606 Eigenvalues --- 0.05697 0.05968 0.06003 0.06574 0.06953 Eigenvalues --- 0.07531 0.08315 0.08560 0.09613 0.12745 Eigenvalues --- 0.15313 0.15567 0.15729 0.15894 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16018 0.16075 0.16143 0.16402 0.17044 Eigenvalues --- 0.19133 0.19421 0.20609 0.22052 0.22250 Eigenvalues --- 0.22788 0.22922 0.23079 0.23591 0.24008 Eigenvalues --- 0.24192 0.24597 0.24947 0.24997 0.25105 Eigenvalues --- 0.25202 0.25695 0.25826 0.26247 0.26347 Eigenvalues --- 0.29511 0.30039 0.30427 0.31318 0.32617 Eigenvalues --- 0.33648 0.34204 0.34760 0.34954 0.35009 Eigenvalues --- 0.35077 0.35142 0.35353 0.35842 0.35949 Eigenvalues --- 0.35976 0.35993 0.36030 0.36080 0.36202 Eigenvalues --- 0.36399 0.36483 0.36580 0.37054 0.38512 Eigenvalues --- 0.39111 0.40157 0.41332 0.42294 0.42913 Eigenvalues --- 0.43179 0.43816 0.46106 0.46279 0.46846 Eigenvalues --- 0.47200 0.47498 0.47608 0.47938 0.48316 Eigenvalues --- 0.48843 0.49376 0.50258 0.52356 0.52710 Eigenvalues --- 0.53528 0.53956 0.54534 0.55867 0.60169 Eigenvalues --- 0.63714 0.67387 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.06618568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49511 0.50489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 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0.00000 -0.00490 D80 3.12299 0.00000 0.00000 0.00000 0.00000 3.12299 D81 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D82 -0.00588 -0.00000 -0.00000 -0.00000 -0.00000 -0.00588 D83 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D84 3.13686 0.00000 -0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 0.00000 -0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 -0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 -0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 -0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.699105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103204 6.706991 2 9 0 -1.697895 11.030895 3.033319 3 9 0 2.321179 9.169572 -0.074200 4 8 0 1.177293 8.315285 4.492406 5 7 0 1.079639 11.286686 4.980746 6 7 0 2.365478 11.070316 5.325340 7 7 0 2.158506 13.025113 4.211844 8 7 0 -0.480522 7.326305 6.511776 9 7 0 3.577081 4.015040 12.028567 10 6 0 2.968294 12.140109 4.843948 11 6 0 0.977186 12.448411 4.315625 12 6 0 0.046920 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319285 4.395901 15 6 0 -1.262551 7.089615 3.487106 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170531 7.374862 8.072307 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820745 4.525171 11.313052 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209402 6.270656 10.078578 22 6 0 0.686339 5.659757 10.934054 23 6 0 1.889812 5.153204 10.432544 24 6 0 2.181397 5.264902 9.070378 25 6 0 1.275727 5.875543 8.223216 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221349 9.171548 1.995042 28 6 0 1.317742 9.627876 0.693660 29 6 0 0.424140 10.533355 0.153400 30 6 0 -0.604214 11.000361 0.960193 31 6 0 -0.697880 10.542423 2.259055 32 1 0 4.029002 12.289451 4.960020 33 1 0 0.037385 12.824344 3.946978 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085139 8.975123 4.125332 36 1 0 -2.727358 7.232239 8.982038 37 1 0 -1.127635 6.672377 10.482495 38 1 0 0.464438 5.577808 11.987984 39 1 0 3.110725 4.872420 8.683976 40 1 0 1.494943 5.956789 7.169182 41 1 0 1.937655 8.464628 2.381730 42 1 0 0.534641 10.864787 -0.868135 43 1 0 -1.328733 11.713598 0.596336 44 1 0 -0.907549 10.831528 5.209484 45 1 0 0.199165 9.921054 6.243318 46 1 0 -0.412151 6.452173 3.721675 47 1 0 -2.178098 6.518178 3.627621 48 1 0 -1.197714 7.387443 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382625 3.401852 5.619259 3.012845 0.000000 6 N 6.202039 4.665394 5.724493 3.113801 1.348681 7 N 7.487701 4.498627 5.767307 4.819126 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523580 9 N 9.328367 12.568296 13.214517 9.002490 10.430044 10 C 7.364431 5.126602 5.781957 4.237988 2.077032 11 C 6.296994 3.287813 5.641601 4.141742 1.342568 12 C 3.966850 2.903771 5.893348 2.414963 1.442451 13 C 3.993454 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752968 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243506 9.474282 4.990793 5.951783 18 C 2.538383 6.275042 8.760626 4.097414 5.467154 19 C 8.171580 11.458469 12.308108 7.974153 9.425902 20 C 3.975438 7.546966 9.488407 4.770954 6.242647 21 C 4.688188 8.631985 10.857553 6.108089 7.267054 22 C 6.059615 9.846589 11.669326 6.984819 8.201151 23 C 6.749029 10.107790 11.256508 6.766955 8.246095 24 C 6.283989 9.205523 9.944310 5.592038 7.362122 25 C 4.971899 7.896526 8.988366 4.458809 6.311302 26 C 5.204127 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661738 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740953 3.611719 2.347437 4.930927 4.929550 30 C 6.833868 2.344125 3.602732 4.781205 4.368317 31 C 5.531246 1.355772 4.055061 3.669369 3.334832 32 H 8.283935 6.171992 6.163901 4.913746 3.115238 33 H 6.208889 2.657522 5.894314 4.682787 2.125880 34 H 4.138694 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132800 10.547817 6.047817 6.851431 37 H 4.410462 8.649399 11.383063 6.625180 7.512200 38 H 6.753029 10.705038 12.721813 8.011593 9.059312 39 H 7.106787 9.642591 9.787468 5.758536 7.679975 40 H 4.915185 7.283277 7.966883 3.581695 5.776636 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889349 43 H 7.269944 2.557587 4.499282 5.745264 5.020514 44 H 3.696820 2.323809 6.411248 3.345481 2.051440 45 H 3.624979 3.890331 6.706616 2.569226 2.057735 46 H 4.223781 4.805379 5.409623 2.567401 5.213753 47 H 3.538322 4.576943 6.401317 3.903343 5.931481 48 H 4.648434 3.724840 4.678732 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688092 0.000000 9 N 9.807046 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152130 10.863062 0.000000 11 C 2.201369 1.318663 5.760553 11.720524 2.082952 12 C 2.440317 3.587320 3.289160 9.910061 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008175 5.715089 15 C 5.691017 6.889051 3.133085 10.287449 6.726705 16 C 4.971816 6.463478 1.301537 8.865644 6.189137 17 C 6.463558 8.097473 2.300814 7.744381 7.716048 18 C 5.740928 7.617436 1.376349 6.843735 7.045194 19 C 8.882505 11.095708 6.465057 1.159414 9.992915 20 C 6.220570 8.289060 2.455743 5.377781 7.515900 21 C 7.229109 9.254634 3.729608 4.819514 8.482310 22 C 7.971909 10.079874 4.867801 3.501348 9.181049 23 C 7.830837 10.036746 5.070826 2.586423 9.011790 24 C 6.911008 9.155695 4.228668 3.501567 8.108661 25 C 6.047389 8.245409 2.849237 4.820622 7.316353 26 C 3.621247 4.165705 4.409946 11.310339 4.258528 27 C 4.000654 4.543395 5.167415 11.524352 4.469949 28 C 4.962946 4.962431 6.510104 12.848683 5.124503 29 C 5.550322 5.068318 7.178617 13.908597 5.572757 30 C 5.280006 4.722867 6.658383 13.739972 5.398647 31 C 4.366341 4.258647 5.336319 12.503015 4.761839 32 H 2.094531 2.144697 6.883064 10.891944 1.077440 33 H 3.224362 2.147002 6.088912 12.467773 3.140536 34 H 3.497415 5.417413 1.961283 8.143397 4.744700 35 H 5.063382 5.866722 3.314892 10.914407 6.005891 36 H 7.351140 8.954541 3.340556 7.705690 8.582041 37 H 7.624957 9.511943 4.075903 5.620154 8.858101 38 H 8.841517 10.899567 5.825722 3.483165 10.018499 39 H 7.088705 9.347357 4.861795 3.484090 8.221034 40 H 5.505065 7.690733 2.492031 5.631990 6.768376 41 H 3.954425 4.918955 4.919415 10.749326 4.542455 42 H 6.461682 5.754141 8.247090 14.916447 6.338534 43 H 6.035270 5.191609 7.413517 14.629789 6.057109 44 H 3.283770 3.899717 3.763630 10.633734 4.107086 45 H 2.618473 4.195365 2.695695 8.930869 3.814514 46 H 5.622652 7.074750 2.924628 9.531949 6.711150 47 H 6.651938 7.841406 3.442845 10.486357 7.718219 48 H 5.879861 6.795544 4.132807 11.228155 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054196 4.644514 4.772227 3.903888 4.682933 18 C 6.703043 4.263524 4.238387 3.656512 4.326012 19 C 10.730351 8.835937 8.881154 8.881421 9.192122 20 C 7.544422 5.242685 5.249811 4.912713 5.438189 21 C 8.531371 6.310006 6.508872 6.131034 6.725126 22 C 9.485464 7.381149 7.567841 7.321309 7.829413 23 C 9.563976 7.548612 7.585019 7.508315 7.869320 24 C 8.698310 6.686745 6.541371 6.558236 6.809059 25 C 7.652516 5.486579 5.287180 5.200071 5.508863 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022755 3.635860 2.525835 3.555050 3.567977 28 C 4.603262 4.771021 3.793505 4.696189 4.572091 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702407 31 C 3.266208 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709085 5.898172 34 H 4.704729 2.636489 1.919518 2.479501 3.009346 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918808 5.584712 5.821971 4.936893 5.688610 37 H 8.707648 6.489546 6.815497 6.306820 7.009120 38 H 10.311798 8.253939 8.534810 8.253649 8.805281 39 H 9.001673 7.130958 6.869971 7.025348 7.144855 40 H 7.109994 4.979836 4.552375 4.566397 4.737589 41 H 4.531333 3.894747 2.722406 3.780365 3.654290 42 H 5.438297 6.153165 5.413616 6.115859 6.037379 43 H 4.437378 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213118 46 H 6.183681 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818381 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722772 10.258217 6.734810 27 C 4.828118 7.187913 6.530277 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877209 8.739275 29 C 6.522922 8.911649 8.507851 12.898830 9.517894 30 C 5.829170 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782038 6.560217 11.426412 7.714703 32 H 7.059230 8.501395 7.732744 10.104698 8.038709 33 H 5.474130 7.182624 7.017616 11.440385 8.010763 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847957 7.102636 6.268693 9.801412 6.920517 42 H 7.580115 9.971411 9.579859 13.921146 10.586348 43 H 6.474606 8.684665 8.601621 13.555060 9.809002 44 H 3.044615 4.662555 4.599603 9.535400 5.744020 45 H 2.631771 3.929854 3.455212 7.854326 4.314539 46 H 2.745160 4.782391 4.140477 8.473132 5.014403 47 H 2.699091 4.526500 4.395805 9.382236 5.560876 48 H 3.427878 5.713614 5.374974 10.150556 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885037 6.674438 27 C 8.706652 9.618984 9.369385 8.139039 7.046756 28 C 10.083639 11.000468 10.732931 9.484242 8.412846 29 C 10.820404 11.833985 11.694230 10.505096 9.356407 30 C 10.279637 11.387075 11.407666 10.316502 9.085672 31 C 8.923651 10.050477 10.126488 9.084964 7.825989 32 H 8.966025 9.529707 9.243953 8.345835 7.705010 33 H 8.978210 10.028543 10.214717 9.380361 8.252608 34 H 5.149249 6.027629 5.844140 4.703372 3.517865 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286425 9.087097 8.705367 7.418603 6.423742 42 H 11.894964 12.899884 12.734363 11.525821 10.396847 43 H 10.990516 12.148165 12.253522 11.212318 9.951653 44 H 6.707983 7.877715 8.206640 7.445496 6.197666 45 H 5.310514 6.356021 6.568128 5.796660 4.630890 46 H 6.362726 7.338462 7.212637 6.061743 4.842036 47 H 6.749213 7.894673 8.044752 7.085161 5.784581 48 H 7.780697 8.868330 8.852757 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138629 5.137639 5.712857 6.259593 6.255163 33 H 3.393913 4.307522 4.737172 4.448533 3.558012 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234992 8.256593 9.528857 9.938519 9.113533 37 H 8.326261 9.154259 10.513617 11.135770 10.472806 38 H 10.034504 10.646444 12.028837 12.830294 12.335244 39 H 8.101021 8.172764 9.469651 10.584642 10.536092 40 H 5.845611 6.097644 7.445849 8.444689 8.270164 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263448 45 H 3.443756 4.433337 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717581 0.000000 33 H 2.932040 4.152755 0.000000 34 H 4.416203 5.388309 5.246269 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763672 9.348819 8.016687 5.250531 5.199777 37 H 9.098731 9.414890 9.050799 5.696810 6.828834 38 H 10.984099 10.351064 10.832932 7.057643 8.936631 39 H 9.377313 8.350055 9.752828 4.963900 8.038059 40 H 7.067238 7.169690 7.724661 2.690981 5.585010 41 H 3.358322 5.064640 5.006810 3.154352 4.414025 42 H 3.376736 6.943171 5.222302 6.904330 5.947166 43 H 2.129381 6.933879 3.785081 6.532442 4.530476 44 H 2.971964 5.153378 2.541286 3.533724 2.451192 45 H 4.130997 4.682287 3.705191 2.395454 3.255563 46 H 4.353280 7.438492 6.391980 2.552899 3.054031 47 H 4.500951 8.579683 6.691642 3.837272 2.508572 48 H 3.199571 7.595261 5.774939 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844804 10.138254 7.348357 5.422633 42 H 10.993723 12.213774 13.900966 11.566654 9.466208 43 H 9.610345 11.099122 13.062657 11.485661 9.182391 44 H 5.522568 6.719496 8.685158 7.983081 5.777150 45 H 4.826474 5.503174 7.206618 6.318441 4.272196 46 H 5.800010 6.802140 8.358516 6.287345 3.970859 47 H 5.429673 6.936610 8.818330 7.499792 5.133132 48 H 6.718203 8.072400 9.857016 7.990530 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187929 4.651639 4.331920 47 H 4.720204 6.816434 6.074742 4.766715 4.906405 48 H 3.315798 5.104004 4.705290 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496159256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097638262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2367 627. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000005703 0.000002206 2 9 0.000002938 0.000004285 0.000001979 3 9 -0.000002702 -0.000002446 -0.000001314 4 8 -0.000001099 -0.000001343 -0.000000632 5 7 0.000004740 -0.000001274 0.000000061 6 7 0.000004464 -0.000003687 -0.000000852 7 7 0.000007488 -0.000003051 -0.000000335 8 7 -0.000001478 0.000001287 0.000000218 9 7 -0.000003590 -0.000007514 -0.000003278 10 6 0.000006315 -0.000004690 -0.000001066 11 6 0.000006401 -0.000001100 0.000000489 12 6 0.000003194 0.000000622 0.000000601 13 6 0.000000243 0.000000845 0.000000266 14 6 -0.000001139 0.000003185 0.000001113 15 6 -0.000004061 0.000003397 0.000000814 16 6 -0.000000929 0.000003183 0.000001079 17 6 -0.000000285 0.000004060 0.000001533 18 6 -0.000001133 0.000001704 0.000000609 19 6 -0.000003459 -0.000005736 -0.000002901 20 6 -0.000001623 -0.000000237 -0.000000299 21 6 -0.000000834 -0.000000045 -0.000000039 22 6 -0.000001223 -0.000001933 -0.000000943 23 6 -0.000002630 -0.000004033 -0.000001788 24 6 -0.000003473 -0.000004265 -0.000001882 25 6 -0.000002866 -0.000002402 -0.000001264 26 6 0.000000114 0.000000901 0.000000304 27 6 -0.000001354 -0.000000827 -0.000000393 28 6 -0.000001369 -0.000000753 -0.000000423 29 6 -0.000000085 0.000001050 0.000000348 30 6 0.000001323 0.000002737 0.000001308 31 6 0.000001530 0.000002531 0.000001236 32 1 0.000006610 -0.000006704 -0.000001782 33 1 0.000006889 0.000000890 0.000001163 34 1 -0.000001310 -0.000001188 -0.000000625 35 1 -0.000000104 0.000004748 0.000001840 36 1 0.000000128 0.000004873 0.000001909 37 1 0.000000153 0.000001607 0.000000629 38 1 -0.000000787 -0.000001674 -0.000000790 39 1 -0.000004485 -0.000005860 -0.000002816 40 1 -0.000003535 -0.000002539 -0.000001429 41 1 -0.000002293 -0.000002269 -0.000001169 42 1 -0.000000187 0.000001052 0.000000367 43 1 0.000002418 0.000004167 0.000001888 44 1 0.000004120 0.000002333 0.000001411 45 1 0.000003138 0.000000087 0.000000392 46 1 -0.000005074 0.000001771 0.000000064 47 1 -0.000005010 0.000005052 0.000001340 48 1 -0.000004255 0.000003501 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007514 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000047 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -5.46D-12 DEPred=-1.70D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00242 0.00283 0.00345 0.00687 Eigenvalues --- 0.00845 0.01125 0.01318 0.01684 0.01756 Eigenvalues --- 0.01828 0.01884 0.01943 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02250 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02558 Eigenvalues --- 0.02593 0.02649 0.03814 0.04519 0.04711 Eigenvalues --- 0.04854 0.04970 0.05377 0.05453 0.05605 Eigenvalues --- 0.05696 0.05953 0.05977 0.06557 0.06866 Eigenvalues --- 0.07516 0.08287 0.08532 0.09608 0.12730 Eigenvalues --- 0.15259 0.15520 0.15720 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16017 0.16075 0.16143 0.16393 0.17059 Eigenvalues --- 0.19126 0.19414 0.20600 0.22053 0.22234 Eigenvalues --- 0.22773 0.22892 0.23077 0.23588 0.24009 Eigenvalues --- 0.24189 0.24599 0.24948 0.24995 0.25103 Eigenvalues --- 0.25200 0.25701 0.25814 0.26205 0.26315 Eigenvalues --- 0.29467 0.30044 0.30388 0.31290 0.32595 Eigenvalues --- 0.33635 0.34207 0.34747 0.34951 0.35007 Eigenvalues --- 0.35071 0.35135 0.35349 0.35840 0.35949 Eigenvalues --- 0.35975 0.35993 0.36028 0.36079 0.36195 Eigenvalues --- 0.36399 0.36483 0.36572 0.37057 0.38500 Eigenvalues --- 0.39097 0.40162 0.41310 0.42292 0.42912 Eigenvalues --- 0.43157 0.43782 0.46104 0.46277 0.46831 Eigenvalues --- 0.47160 0.47450 0.47607 0.47940 0.48312 Eigenvalues --- 0.48845 0.49358 0.50259 0.52321 0.52656 Eigenvalues --- 0.53472 0.53932 0.54537 0.55856 0.60158 Eigenvalues --- 0.63675 0.67418 1.28689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.33833811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31574727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 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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 0.000044 0.000004 NO Predicted change in Energy=-2.332688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103238 6.707002 2 9 0 -1.697913 11.030875 3.033298 3 9 0 2.321207 9.169586 -0.074182 4 8 0 1.177297 8.315307 4.492419 5 7 0 1.079615 11.286701 4.980753 6 7 0 2.365445 11.070349 5.325386 7 7 0 2.158487 13.025125 4.211851 8 7 0 -0.480521 7.326297 6.511772 9 7 0 3.577072 4.014990 12.028541 10 6 0 2.968266 12.140139 4.843993 11 6 0 0.977170 12.448415 4.315610 12 6 0 0.046897 10.313821 5.240870 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258143 8.319279 4.395898 15 6 0 -1.262528 7.089604 3.487110 16 6 0 -1.427916 7.895401 5.824341 17 6 0 -2.170514 7.374897 8.072319 18 6 0 -0.877203 7.027849 7.795481 19 6 0 2.820739 4.525132 11.313031 20 6 0 0.069098 6.385301 8.712480 21 6 0 -0.209364 6.270713 10.078587 22 6 0 0.686374 5.659802 10.934057 23 6 0 1.889810 5.153179 10.432530 24 6 0 2.181363 5.264822 9.070352 25 6 0 1.275697 5.875476 8.223196 26 6 0 0.192785 9.629640 2.811920 27 6 0 1.221362 9.171558 1.995051 28 6 0 1.317758 9.627880 0.693668 29 6 0 0.424148 10.533344 0.153396 30 6 0 -0.604217 11.000342 0.960179 31 6 0 -0.697887 10.542410 2.259044 32 1 0 4.028969 12.289492 4.960092 33 1 0 0.037375 12.824332 3.946930 34 1 0 0.991753 7.854004 5.328318 35 1 0 -2.085140 8.975107 4.125322 36 1 0 -2.727335 7.232287 8.982056 37 1 0 -1.127567 6.672490 10.482516 38 1 0 0.464499 5.577897 11.987996 39 1 0 3.110662 4.872286 8.683937 40 1 0 1.494886 5.956680 7.169153 41 1 0 1.937674 8.464650 2.381749 42 1 0 0.534652 10.864772 -0.868140 43 1 0 -1.328743 11.713567 0.596313 44 1 0 -0.907574 10.831534 5.209464 45 1 0 0.199130 9.921071 6.243317 46 1 0 -0.412124 6.452171 3.721687 47 1 0 -2.178070 6.518159 3.627621 48 1 0 -1.197687 7.387427 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849575 0.000000 3 F 8.626094 5.410559 0.000000 4 O 4.647013 4.215468 4.784576 0.000000 5 N 5.382586 3.401865 5.619261 3.012839 0.000000 6 N 6.201990 4.665416 5.724526 3.113806 1.348681 7 N 7.487666 4.498649 5.767300 4.819112 2.185702 8 N 2.551100 5.225488 7.390683 2.793616 4.523588 9 N 9.328366 12.568314 13.214499 9.002488 10.430072 10 C 7.364386 5.126627 5.781982 4.237985 2.077032 11 C 6.296965 3.287827 5.641580 4.141726 1.342568 12 C 3.966815 2.903773 5.893347 2.414962 1.442450 13 C 3.993439 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066403 5.789334 2.437355 3.822664 15 C 3.752989 3.991130 5.463725 2.909595 5.033113 16 C 1.731159 4.206425 7.104369 2.955922 4.301194 17 C 1.711866 6.243497 9.474278 4.990781 5.951751 18 C 2.538383 6.275043 8.760620 4.097406 5.467143 19 C 8.171578 11.458485 12.308091 7.974150 9.425926 20 C 3.975438 7.546973 9.488397 4.770948 6.242648 21 C 4.688190 8.631976 10.857531 6.108065 7.267016 22 C 6.059616 9.846585 11.669302 6.984799 8.201126 23 C 6.749028 10.107803 11.256493 6.766952 8.246113 24 C 6.283986 9.205551 9.944308 5.592055 7.362181 25 C 4.971896 7.896552 8.988367 4.458829 6.311359 26 C 5.204118 2.363726 3.615442 2.349641 2.869870 27 C 6.352218 3.613472 2.343372 2.640446 3.661740 28 C 7.503063 4.066513 1.344075 4.021578 4.602987 29 C 7.740948 3.611719 2.347437 4.930927 4.929559 30 C 6.833860 2.344125 3.602732 4.781205 4.368330 31 C 5.531235 1.355772 4.055061 3.669369 3.334844 32 H 8.283886 6.172020 6.163943 4.913746 3.115238 33 H 6.208869 2.657524 5.894268 4.682765 2.125879 34 H 4.138683 4.753307 5.717099 0.972602 3.451367 35 H 2.844896 2.359797 6.090119 3.348670 4.011347 36 H 2.442362 7.132791 10.547813 6.047803 6.851392 37 H 4.410465 8.649373 11.383032 6.625142 7.512123 38 H 6.753032 10.705027 12.721782 8.011564 9.059264 39 H 7.106784 9.642631 9.787476 5.758569 7.680069 40 H 4.915179 7.283317 7.966899 3.581744 5.776735 41 H 6.501267 4.497501 2.583724 2.248423 3.931292 42 H 8.764896 4.498127 2.587625 5.970624 5.889359 43 H 7.269935 2.557587 4.499282 5.745263 5.020529 44 H 3.696790 2.323805 6.411242 3.345481 2.051440 45 H 3.624930 3.890329 6.706620 2.569229 2.057734 46 H 4.223800 4.805378 5.409628 2.567404 5.213752 47 H 3.538357 4.576939 6.401321 3.903345 5.931481 48 H 4.648453 3.724837 4.678735 3.271875 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688097 0.000000 9 N 9.807060 12.012309 7.606810 0.000000 10 C 1.318932 1.355930 6.152129 10.863076 0.000000 11 C 2.201369 1.318663 5.760563 11.720558 2.082952 12 C 2.440317 3.587320 3.289174 9.910091 3.468046 13 C 3.198292 4.419693 2.953879 9.960639 4.224022 14 C 4.643568 5.818267 2.463257 10.008170 5.715093 15 C 5.691026 6.889050 3.133072 10.287421 6.726712 16 C 4.971805 6.463473 1.301537 8.865642 6.189128 17 C 6.463508 8.097441 2.300814 7.744380 7.716002 18 C 5.740901 7.617424 1.376349 6.843734 7.045171 19 C 8.882514 11.095730 6.465054 1.159414 9.992925 20 C 6.220554 8.289058 2.455743 5.377780 7.515885 21 C 7.229043 9.254588 3.729604 4.819514 8.482244 22 C 7.971856 10.079839 4.867798 3.501348 9.180995 23 C 7.830839 10.036761 5.070824 2.586422 9.011793 24 C 6.911064 9.155756 4.228669 3.501566 8.108718 25 C 6.047442 8.245465 2.849238 4.820621 7.316406 26 C 3.621272 4.165707 4.409947 11.310341 4.258547 27 C 4.000683 4.543389 5.167414 11.524344 4.469968 28 C 4.962980 4.962430 6.510102 12.848673 5.124531 29 C 5.550359 5.068329 7.178616 13.908593 5.572793 30 C 5.280040 4.722886 6.658385 13.739977 5.398684 31 C 4.366369 4.258663 5.336322 12.503022 4.761867 32 H 2.094531 2.144697 6.883060 10.891950 1.077440 33 H 3.224362 2.147002 6.088926 12.467815 3.140536 34 H 3.497416 5.417404 1.961282 8.143396 4.744695 35 H 5.063388 5.866729 3.314893 10.914407 6.005899 36 H 7.351080 8.954501 3.340556 7.705688 8.581984 37 H 7.624847 9.511854 4.075897 5.620154 8.857989 38 H 8.841436 10.899506 5.825718 3.483165 10.018415 39 H 7.088808 9.347459 4.861797 3.484089 8.221139 40 H 5.505176 7.690833 2.492034 5.631990 6.768484 41 H 3.954447 4.918940 4.919411 10.749312 4.542464 42 H 6.461720 5.754153 8.247089 14.916441 6.338572 43 H 6.035303 5.191635 7.413520 14.629797 6.057148 44 H 3.283767 3.899719 3.763651 10.633773 4.107086 45 H 2.618465 4.195365 2.695709 8.930907 3.814510 46 H 5.622660 7.074746 2.924610 9.531913 6.711154 47 H 6.651945 7.841407 3.442831 10.486323 7.718225 48 H 5.879876 6.795545 4.132795 11.228126 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549983 1.529057 0.000000 16 C 5.365691 2.892104 2.503805 1.499648 2.477764 17 C 7.054174 4.644491 4.772216 3.903889 4.682945 18 C 6.703040 4.263521 4.238383 3.656511 4.326009 19 C 10.730380 8.835964 8.881159 8.881416 9.192096 20 C 7.544429 5.242694 5.249811 4.912710 5.438177 21 C 8.531340 6.309984 6.508855 6.131028 6.725125 22 C 9.485446 7.381139 7.567829 7.321304 7.829405 23 C 9.564000 7.548635 7.585023 7.508310 7.869297 24 C 8.698372 6.686799 6.541393 6.558234 6.809024 25 C 7.652573 5.486632 5.287203 5.200070 5.508830 26 C 3.289656 2.527684 1.516852 2.516192 3.004264 27 C 4.022737 3.635859 2.525834 3.555052 3.567980 28 C 4.603246 4.771021 3.793505 4.696191 4.572094 29 C 4.614905 5.106163 4.334264 5.072575 5.081129 30 C 3.982036 4.384013 3.832055 4.406799 4.702406 31 C 3.266211 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118974 6.635847 7.563627 33 H 1.077243 2.824365 3.702389 4.709081 5.898160 34 H 4.704722 2.636494 1.919520 2.479500 3.009342 35 H 4.634417 2.753576 2.157480 1.089607 2.153863 36 H 7.918780 5.584684 5.821958 4.936894 5.688624 37 H 8.707581 6.489493 6.815464 6.306812 7.009130 38 H 10.311758 8.253913 8.534789 8.253643 8.805279 39 H 9.001767 7.131036 6.870007 7.025347 7.144810 40 H 7.110089 4.979922 4.552419 4.566398 4.737541 41 H 4.531310 3.894746 2.722406 3.780367 3.654295 42 H 5.438290 6.153166 5.413616 6.115860 6.037379 43 H 4.437387 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134554 45 H 3.272441 1.087350 2.157230 2.846461 4.213114 46 H 6.183674 4.175040 2.772093 2.157869 1.088363 47 H 6.752540 4.686160 3.498511 2.163458 1.088352 48 H 5.818376 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598180 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015036 2.496364 3.708427 1.398899 22 C 5.964673 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521180 4.938352 3.753450 2.446538 2.417686 25 C 4.140547 3.761303 2.479089 3.709132 1.398285 26 C 3.835223 6.191998 5.722768 10.258218 6.734809 27 C 4.828117 7.187906 6.530272 10.534326 7.363070 28 C 6.071575 8.466904 7.874882 11.877199 8.739269 29 C 6.522922 8.911644 8.507848 12.898826 9.517891 30 C 5.829169 8.135088 7.910535 12.682279 9.047106 31 C 4.500105 6.782030 6.560216 11.426419 7.714704 32 H 7.059218 8.501341 7.732713 10.104699 8.038685 33 H 5.474131 7.182615 7.017622 11.440423 8.010780 34 H 2.470334 4.214144 3.203501 7.088255 3.802753 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718486 2.721970 4.570560 2.155809 38 H 6.851474 5.050250 4.634620 2.667538 3.396652 39 H 6.157533 5.876050 4.619402 2.667716 3.397226 40 H 3.756319 4.032642 2.677031 4.580277 2.144398 41 H 4.847957 7.102630 6.268686 9.801398 6.920508 42 H 7.580115 9.971407 9.579856 13.921140 10.586344 43 H 6.474604 8.684659 8.601620 13.555067 9.809003 44 H 3.044619 4.662541 4.599611 9.535436 5.744040 45 H 2.631760 3.929818 3.455205 7.854361 4.314550 46 H 2.745159 4.782400 4.140470 8.473097 5.014385 47 H 2.699093 4.526521 4.395804 9.382205 5.560864 48 H 3.427878 5.713624 5.374970 10.150529 6.475045 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015520 9.053859 8.999572 7.885053 6.674456 27 C 8.706631 9.618964 9.369378 8.139046 7.046765 28 C 10.083619 11.000448 10.732922 9.484246 8.412853 29 C 10.820387 11.833970 11.694226 10.505105 9.356417 30 C 10.279623 11.387064 11.407668 10.316518 9.085689 31 C 8.923637 10.050468 10.126493 9.084984 7.826009 32 H 8.965944 9.529637 9.243945 8.345890 7.705060 33 H 8.978197 10.028541 10.214749 9.380423 8.252666 34 H 5.149227 6.027610 5.844137 4.703387 3.517885 35 H 6.802473 8.064205 8.377841 7.511496 6.139666 36 H 2.909842 4.235142 5.267314 5.289048 4.294307 37 H 1.080593 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136464 1.079650 41 H 8.286401 9.087073 8.705355 7.418605 6.423748 42 H 11.894947 12.899868 12.734358 11.525829 10.396856 43 H 10.990504 12.148157 12.253527 11.212337 9.951671 44 H 6.707975 7.877718 8.206673 7.445554 6.197722 45 H 5.310487 6.356010 6.568157 5.796726 4.630957 46 H 6.362720 7.338449 7.212606 6.061698 4.841993 47 H 6.749221 7.894671 8.044725 7.085113 5.784536 48 H 7.780694 8.868320 8.852733 7.736709 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138655 5.137669 5.712899 6.259642 6.255208 33 H 3.393885 4.307483 4.737129 4.448496 3.557985 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709682 3.938223 4.876687 4.949831 4.038915 36 H 7.234983 8.256586 9.528852 9.938514 9.113527 37 H 8.326230 9.154227 10.513586 11.135741 10.472778 38 H 10.034481 10.646416 12.028809 12.830270 12.335225 39 H 8.101050 8.172784 9.469666 10.584662 10.536120 40 H 5.845647 6.097671 7.445871 8.444713 8.270194 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197659 5.176225 5.237006 4.263443 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360045 3.611733 4.716622 5.485256 5.324348 47 H 3.995952 4.611069 5.522614 5.912994 5.448139 48 H 2.664145 3.038882 3.795291 4.214911 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717616 0.000000 33 H 2.932019 4.152755 0.000000 34 H 4.416204 5.388305 5.246259 0.000000 35 H 2.804265 7.004593 4.399253 3.488744 0.000000 36 H 7.763663 9.348752 8.016676 5.250518 5.199779 37 H 9.098703 9.414762 9.050753 5.696775 6.828829 38 H 10.984081 10.350960 10.832912 7.057617 8.936628 39 H 9.377345 8.350165 9.752916 4.963930 8.038064 40 H 7.067273 7.169800 7.724746 2.691032 5.585015 41 H 3.358322 5.064661 5.006771 3.154351 4.414028 42 H 3.376736 6.943225 5.222265 6.904329 5.947168 43 H 2.129381 6.933927 3.785064 6.532442 4.530475 44 H 2.971959 5.153377 2.541292 3.533731 2.451193 45 H 4.130997 4.682281 3.705197 2.395463 3.255555 46 H 4.353279 7.438499 6.391965 2.552894 3.054031 47 H 4.500949 8.579691 6.691634 3.837268 2.508572 48 H 3.199568 7.595280 5.774921 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263628 0.000000 38 H 4.686201 2.449342 0.000000 39 H 6.304022 4.943502 4.291489 0.000000 40 H 4.768746 4.285792 4.942309 2.466012 0.000000 41 H 8.175884 8.844771 10.138223 7.348371 5.422657 42 H 10.993719 12.213746 13.900942 11.566671 9.466229 43 H 9.610339 11.099096 13.062641 11.485691 9.182421 44 H 5.522550 6.719458 8.685146 7.983159 5.777231 45 H 4.826433 5.503109 7.206588 6.318535 4.272300 46 H 5.800022 6.802147 8.358509 6.287287 3.970796 47 H 5.429699 6.936639 8.818340 7.499728 5.133061 48 H 6.718217 8.072407 9.857012 7.990487 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657634 6.246470 4.715562 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371507 6.436920 6.187927 4.651641 4.331918 47 H 4.720209 6.816434 6.074739 4.766717 4.906400 48 H 3.315802 5.104004 4.705287 4.427656 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496723542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098202562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000028 0.000005675 0.000002244 2 9 0.000002890 0.000004325 0.000002021 3 9 -0.000002754 -0.000002443 -0.000001264 4 8 -0.000000891 -0.000001307 -0.000000741 5 7 0.000004897 -0.000001240 0.000000124 6 7 0.000004809 -0.000003815 -0.000000898 7 7 0.000007465 -0.000003112 -0.000000229 8 7 -0.000001490 0.000001253 0.000000366 9 7 -0.000003661 -0.000007462 -0.000003335 10 6 0.000006067 -0.000004699 -0.000001075 11 6 0.000006365 -0.000000907 0.000000324 12 6 0.000003068 0.000000526 0.000000621 13 6 0.000000078 0.000000665 0.000000406 14 6 -0.000001030 0.000003263 0.000001055 15 6 -0.000004091 0.000003402 0.000000823 16 6 -0.000000824 0.000003148 0.000001270 17 6 -0.000000253 0.000004008 0.000001494 18 6 -0.000001051 0.000001768 0.000000486 19 6 -0.000003143 -0.000005919 -0.000002623 20 6 -0.000001643 -0.000000256 -0.000000343 21 6 -0.000000909 -0.000000009 -0.000000124 22 6 -0.000001481 -0.000001879 -0.000000876 23 6 -0.000002628 -0.000004028 -0.000001869 24 6 -0.000003417 -0.000004186 -0.000002093 25 6 -0.000002954 -0.000002329 -0.000001295 26 6 0.000000240 0.000000784 0.000000452 27 6 -0.000001115 -0.000000941 -0.000000610 28 6 -0.000001491 -0.000000649 -0.000000445 29 6 0.000000029 0.000000948 0.000000404 30 6 0.000001423 0.000002756 0.000001140 31 6 0.000001232 0.000002821 0.000001116 32 1 0.000006589 -0.000006741 -0.000001809 33 1 0.000006852 0.000000956 0.000001199 34 1 -0.000001411 -0.000001252 -0.000000547 35 1 -0.000000143 0.000004788 0.000001804 36 1 0.000000114 0.000004900 0.000001890 37 1 0.000000164 0.000001516 0.000000627 38 1 -0.000000808 -0.000001720 -0.000000731 39 1 -0.000004431 -0.000005832 -0.000002808 40 1 -0.000003498 -0.000002512 -0.000001387 41 1 -0.000002334 -0.000002273 -0.000001155 42 1 -0.000000207 0.000001049 0.000000414 43 1 0.000002431 0.000004159 0.000001921 44 1 0.000004047 0.000002373 0.000001393 45 1 0.000003164 0.000000077 0.000000427 46 1 -0.000005036 0.000001772 0.000000084 47 1 -0.000005002 0.000005065 0.000001349 48 1 -0.000004255 0.000003514 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000060 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= 4.73D-11 DEPred=-2.33D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00171 0.00238 0.00319 0.00348 0.00686 Eigenvalues --- 0.00847 0.01135 0.01330 0.01684 0.01765 Eigenvalues --- 0.01831 0.01891 0.01943 0.02115 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02250 0.02256 0.02268 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02323 0.02564 Eigenvalues --- 0.02597 0.02655 0.03845 0.04519 0.04715 Eigenvalues --- 0.04856 0.04968 0.05377 0.05462 0.05604 Eigenvalues --- 0.05697 0.05965 0.05978 0.06569 0.06934 Eigenvalues --- 0.07540 0.08336 0.08557 0.09607 0.12744 Eigenvalues --- 0.15267 0.15561 0.15737 0.15892 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16021 0.16077 0.16145 0.16407 0.17050 Eigenvalues --- 0.19130 0.19427 0.20561 0.22053 0.22238 Eigenvalues --- 0.22793 0.22915 0.23077 0.23593 0.24004 Eigenvalues --- 0.24180 0.24594 0.24947 0.24998 0.25099 Eigenvalues --- 0.25195 0.25702 0.25836 0.26244 0.26367 Eigenvalues --- 0.29524 0.30041 0.30452 0.31339 0.32605 Eigenvalues --- 0.33650 0.34197 0.34773 0.34955 0.35008 Eigenvalues --- 0.35077 0.35145 0.35353 0.35843 0.35949 Eigenvalues --- 0.35974 0.35993 0.36031 0.36081 0.36200 Eigenvalues --- 0.36399 0.36484 0.36583 0.37055 0.38505 Eigenvalues --- 0.39084 0.40155 0.41378 0.42298 0.42911 Eigenvalues --- 0.43172 0.43828 0.46104 0.46279 0.46864 Eigenvalues --- 0.47193 0.47470 0.47610 0.47941 0.48316 Eigenvalues --- 0.48842 0.49374 0.50283 0.52334 0.52694 Eigenvalues --- 0.53524 0.53946 0.54531 0.55841 0.60168 Eigenvalues --- 0.63693 0.67357 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.70937649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44013 0.55987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 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-0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.905314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103220 6.706997 2 9 0 -1.697903 11.030887 3.033309 3 9 0 2.321192 9.169576 -0.074192 4 8 0 1.177294 8.315296 4.492412 5 7 0 1.079629 11.286693 4.980749 6 7 0 2.365463 11.070331 5.325362 7 7 0 2.158499 13.025118 4.211846 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015017 12.028554 10 6 0 2.968282 12.140122 4.843969 11 6 0 0.977180 12.448413 4.315616 12 6 0 0.046909 10.313816 5.240872 13 6 0 0.063477 9.133612 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262541 7.089610 3.487109 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170524 7.374878 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820743 4.525153 11.313041 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209387 6.270678 10.078581 22 6 0 0.686354 5.659774 10.934055 23 6 0 1.889812 5.153193 10.432537 24 6 0 2.181383 5.264869 9.070366 25 6 0 1.275715 5.875516 8.223207 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221355 9.171552 1.995046 28 6 0 1.317749 9.627876 0.693664 29 6 0 0.424144 10.533349 0.153398 30 6 0 -0.604215 11.000351 0.960186 31 6 0 -0.697883 10.542417 2.259050 32 1 0 4.028988 12.289469 4.960054 33 1 0 0.037382 12.824338 3.946954 34 1 0 0.991750 7.853995 5.328313 35 1 0 -2.085139 8.975116 4.125328 36 1 0 -2.727348 7.232261 8.982047 37 1 0 -1.127607 6.672421 10.482504 38 1 0 0.464463 5.577842 11.987988 39 1 0 3.110699 4.872365 8.683958 40 1 0 1.494920 5.956746 7.169170 41 1 0 1.937663 8.464637 2.381739 42 1 0 0.534646 10.864778 -0.868138 43 1 0 -1.328737 11.713583 0.596324 44 1 0 -0.907560 10.831532 5.209475 45 1 0 0.199149 9.921063 6.243318 46 1 0 -0.412139 6.452173 3.721681 47 1 0 -2.178086 6.518170 3.627623 48 1 0 -1.197703 7.387436 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215469 4.784576 0.000000 5 N 5.382608 3.401858 5.619260 3.012842 0.000000 6 N 6.202017 4.665405 5.724509 3.113803 1.348681 7 N 7.487686 4.498637 5.767304 4.819119 2.185702 8 N 2.551100 5.225485 7.390685 2.793616 4.523584 9 N 9.328367 12.568305 13.214507 9.002488 10.430057 10 C 7.364411 5.126614 5.781970 4.237986 2.077032 11 C 6.296982 3.287819 5.641591 4.141734 1.342568 12 C 3.966835 2.903772 5.893348 2.414963 1.442450 13 C 3.993447 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752977 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206427 7.104369 2.955923 4.301197 17 C 1.711866 6.243503 9.474280 4.990787 5.951769 18 C 2.538383 6.275044 8.760623 4.097410 5.467150 19 C 8.171579 11.458477 12.308099 7.974151 9.425913 20 C 3.975438 7.546970 9.488401 4.770951 6.242648 21 C 4.688189 8.631983 10.857543 6.108079 7.267040 22 C 6.059616 9.846589 11.669315 6.984811 8.201143 23 C 6.749029 10.107797 11.256499 6.766953 8.246103 24 C 6.283988 9.205535 9.944306 5.592044 7.362146 25 C 4.971897 7.896537 8.988364 4.458816 6.311325 26 C 5.204123 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021577 4.602985 29 C 7.740951 3.611719 2.347437 4.930927 4.929554 30 C 6.833865 2.344125 3.602732 4.781205 4.368323 31 C 5.531241 1.355772 4.055061 3.669369 3.334838 32 H 8.283913 6.172005 6.163922 4.913746 3.115238 33 H 6.208881 2.657523 5.894292 4.682776 2.125880 34 H 4.138688 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090118 3.348669 4.011345 36 H 2.442361 7.132797 10.547815 6.047811 6.851414 37 H 4.410464 8.649391 11.383050 6.625165 7.512171 38 H 6.753030 10.705036 12.721799 8.011581 9.059294 39 H 7.106786 9.642607 9.787468 5.758548 7.680014 40 H 4.915182 7.283293 7.966887 3.581714 5.776676 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889354 43 H 7.269941 2.557587 4.499282 5.745263 5.020522 44 H 3.696808 2.323807 6.411245 3.345481 2.051440 45 H 3.624957 3.890330 6.706618 2.569227 2.057734 46 H 4.223790 4.805379 5.409623 2.567402 5.213752 47 H 3.538338 4.576942 6.401319 3.903344 5.931481 48 H 4.648442 3.724838 4.678734 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807051 12.012294 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863067 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198288 4.419695 2.953877 9.960635 4.224019 14 C 4.643566 5.818266 2.463258 10.008172 5.715091 15 C 5.691022 6.889050 3.133079 10.287436 6.726708 16 C 4.971811 6.463476 1.301537 8.865643 6.189133 17 C 6.463535 8.097459 2.300814 7.744381 7.716028 18 C 5.740916 7.617431 1.376349 6.843734 7.045184 19 C 8.882508 11.095717 6.465055 1.159414 9.992918 20 C 6.220563 8.289059 2.455743 5.377780 7.515893 21 C 7.229082 9.254617 3.729607 4.819514 8.482283 22 C 7.971887 10.079861 4.867800 3.501348 9.181027 23 C 7.830837 10.036752 5.070825 2.586422 9.011791 24 C 6.911030 9.155720 4.228668 3.501567 8.108684 25 C 6.047410 8.245432 2.849237 4.820621 7.316374 26 C 3.621259 4.165706 4.409947 11.310339 4.258537 27 C 4.000669 4.543393 5.167414 11.524347 4.469958 28 C 4.962963 4.962431 6.510103 12.848677 5.124517 29 C 5.550341 5.068324 7.178616 13.908594 5.572775 30 C 5.280023 4.722876 6.658384 13.739974 5.398665 31 C 4.366355 4.258654 5.336320 12.503018 4.761853 32 H 2.094531 2.144697 6.883062 10.891945 1.077440 33 H 3.224362 2.147002 6.088919 12.467793 3.140536 34 H 3.497416 5.417409 1.961282 8.143396 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351112 8.954524 3.340556 7.705690 8.582016 37 H 7.624911 9.511909 4.075901 5.620154 8.858055 38 H 8.841483 10.899544 5.825720 3.483165 10.018465 39 H 7.088747 9.347398 4.861796 3.484089 8.221076 40 H 5.505109 7.690773 2.492032 5.631990 6.768419 41 H 3.954436 4.918948 4.919413 10.749318 4.542460 42 H 6.461701 5.754147 8.247090 14.916443 6.338553 43 H 6.035286 5.191621 7.413519 14.629792 6.057127 44 H 3.283769 3.899718 3.763640 10.633753 4.107086 45 H 2.618469 4.195365 2.695702 8.930887 3.814512 46 H 5.622655 7.074747 2.924620 9.531932 6.711151 47 H 6.651941 7.841407 3.442838 10.486340 7.718222 48 H 5.879869 6.795544 4.132801 11.228141 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054187 4.644504 4.772223 3.903889 4.682938 18 C 6.703043 4.263524 4.238386 3.656512 4.326010 19 C 10.730364 8.835950 8.881156 8.881419 9.192109 20 C 7.544426 5.242690 5.249811 4.912712 5.438183 21 C 8.531361 6.309999 6.508866 6.131032 6.725124 22 C 9.485459 7.381147 7.567837 7.321307 7.829408 23 C 9.563987 7.548623 7.585020 7.508312 7.869309 24 C 8.698336 6.686768 6.541380 6.558235 6.809043 25 C 7.652540 5.486601 5.287189 5.200070 5.508848 26 C 3.289660 2.527683 1.516853 2.516192 3.004263 27 C 4.022746 3.635859 2.525834 3.555050 3.567978 28 C 4.603254 4.771021 3.793505 4.696190 4.572092 29 C 4.614909 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704726 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918796 5.584700 5.821965 4.936893 5.688616 37 H 8.707624 6.489527 6.815485 6.306817 7.009124 38 H 10.311785 8.253931 8.534802 8.253646 8.805279 39 H 9.001711 7.130991 6.869985 7.025347 7.144834 40 H 7.110032 4.979872 4.552392 4.566397 4.737568 41 H 4.531322 3.894746 2.722406 3.780366 3.654291 42 H 5.438294 6.153165 5.413616 6.115860 6.037379 43 H 4.437382 5.042179 4.676268 5.095393 5.453635 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846464 4.213117 46 H 6.183676 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709132 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534329 7.363073 28 C 6.071575 8.466907 7.874884 11.877203 8.739272 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426415 7.714704 32 H 7.059224 8.501370 7.732730 10.104697 8.038698 33 H 5.474131 7.182622 7.017620 11.440403 8.010772 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847957 7.102633 6.268689 9.801404 6.920512 42 H 7.580115 9.971409 9.579858 13.921142 10.586346 43 H 6.474606 8.684663 8.601621 13.555063 9.809003 44 H 3.044618 4.662550 4.599608 9.535417 5.744031 45 H 2.631766 3.929838 3.455210 7.854343 4.314545 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699092 4.526508 4.395803 9.382220 5.560869 48 H 3.427878 5.713618 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885043 6.674445 27 C 8.706643 9.618975 9.369381 8.139041 7.046758 28 C 10.083630 11.000459 10.732926 9.484242 8.412847 29 C 10.820397 11.833979 11.694228 10.505099 9.356410 30 C 10.279632 11.387071 11.407667 10.316508 9.085679 31 C 8.923646 10.050474 10.126490 9.084972 7.825997 32 H 8.965991 9.529677 9.243949 8.345856 7.705029 33 H 8.978208 10.028546 10.214733 9.380388 8.252633 34 H 5.149240 6.027621 5.844138 4.703378 3.517873 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705360 7.418601 6.423743 42 H 11.894957 12.899877 12.734360 11.525823 10.396849 43 H 10.990512 12.148163 12.253524 11.212326 9.951660 44 H 6.707983 7.877720 8.206656 7.445522 6.197691 45 H 5.310505 6.356019 6.568142 5.796689 4.630919 46 H 6.362722 7.338455 7.212622 6.061723 4.842017 47 H 6.749214 7.894670 8.044738 7.085138 5.784560 48 H 7.780695 8.868324 8.852746 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138641 5.137654 5.712878 6.259617 6.255185 33 H 3.393899 4.307503 4.737151 4.448515 3.557999 34 H 3.181744 3.591565 4.973219 5.854986 5.614909 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234988 8.256590 9.528855 9.938517 9.113531 37 H 8.326250 9.154246 10.513604 11.135759 10.472796 38 H 10.034495 10.646432 12.028825 12.830284 12.335238 39 H 8.101032 8.172770 9.469655 10.584648 10.536102 40 H 5.845625 6.097653 7.445856 8.444697 8.270175 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324347 47 H 3.995952 4.611067 5.522612 5.912994 5.448141 48 H 2.664145 3.038881 3.795290 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932030 4.152755 0.000000 34 H 4.416204 5.388308 5.246264 0.000000 35 H 2.804266 7.004588 4.399253 3.488744 0.000000 36 H 7.763668 9.348789 8.016684 5.250525 5.199778 37 H 9.098722 9.414837 9.050785 5.696795 6.828833 38 H 10.984093 10.351021 10.832928 7.057632 8.936630 39 H 9.377326 8.350098 9.752865 4.963911 8.038060 40 H 7.067251 7.169733 7.724695 2.691001 5.585011 41 H 3.358322 5.064651 5.006791 3.154351 4.414026 42 H 3.376736 6.943197 5.222284 6.904329 5.947167 43 H 2.129381 6.933902 3.785072 6.532442 4.530476 44 H 2.971962 5.153377 2.541289 3.533728 2.451193 45 H 4.130997 4.682284 3.705194 2.395459 3.255559 46 H 4.353279 7.438495 6.391972 2.552895 3.054031 47 H 4.500951 8.579687 6.691639 3.837269 2.508572 48 H 3.199570 7.595271 5.774930 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844790 10.138240 7.348360 5.422641 42 H 10.993722 12.213763 13.900956 11.566659 9.466215 43 H 9.610343 11.099114 13.062652 11.485673 9.182402 44 H 5.522561 6.719484 8.685157 7.983114 5.777184 45 H 4.826456 5.503150 7.206608 6.318481 4.272240 46 H 5.800015 6.802142 8.358511 6.287319 3.970831 47 H 5.429684 6.936620 8.818332 7.499763 5.133100 48 H 6.718209 8.072403 9.857013 7.990510 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187927 4.651640 4.331919 47 H 4.720206 6.816434 6.074741 4.766716 4.906402 48 H 3.315800 5.104004 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496215550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097694566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000006 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000098 0.000005711 0.000002203 2 9 0.000002915 0.000004301 0.000002004 3 9 -0.000002729 -0.000002443 -0.000001292 4 8 -0.000001075 -0.000001361 -0.000000647 5 7 0.000004692 -0.000001273 0.000000069 6 7 0.000004625 -0.000003751 -0.000000863 7 7 0.000007465 -0.000003113 -0.000000265 8 7 -0.000001477 0.000001266 0.000000351 9 7 -0.000003637 -0.000007476 -0.000003319 10 6 0.000006245 -0.000004650 -0.000001121 11 6 0.000006444 -0.000000950 0.000000441 12 6 0.000003116 0.000000567 0.000000597 13 6 0.000000273 0.000000844 0.000000329 14 6 -0.000001131 0.000003175 0.000001086 15 6 -0.000004051 0.000003380 0.000000810 16 6 -0.000000910 0.000003181 0.000001099 17 6 -0.000000184 0.000004020 0.000001520 18 6 -0.000001113 0.000001697 0.000000583 19 6 -0.000003184 -0.000005925 -0.000002647 20 6 -0.000001654 -0.000000218 -0.000000323 21 6 -0.000000843 -0.000000034 -0.000000134 22 6 -0.000001402 -0.000001863 -0.000000893 23 6 -0.000002717 -0.000003971 -0.000001862 24 6 -0.000003452 -0.000004221 -0.000002084 25 6 -0.000002944 -0.000002358 -0.000001252 26 6 0.000000118 0.000000889 0.000000331 27 6 -0.000001297 -0.000000853 -0.000000462 28 6 -0.000001404 -0.000000718 -0.000000453 29 6 -0.000000065 0.000001021 0.000000385 30 6 0.000001372 0.000002730 0.000001255 31 6 0.000001488 0.000002586 0.000001191 32 1 0.000006596 -0.000006724 -0.000001791 33 1 0.000006882 0.000000888 0.000001187 34 1 -0.000001326 -0.000001181 -0.000000621 35 1 -0.000000122 0.000004770 0.000001832 36 1 0.000000125 0.000004873 0.000001894 37 1 0.000000158 0.000001579 0.000000631 38 1 -0.000000784 -0.000001702 -0.000000760 39 1 -0.000004441 -0.000005860 -0.000002805 40 1 -0.000003520 -0.000002533 -0.000001405 41 1 -0.000002300 -0.000002278 -0.000001160 42 1 -0.000000191 0.000001050 0.000000387 43 1 0.000002421 0.000004170 0.000001899 44 1 0.000004121 0.000002337 0.000001407 45 1 0.000003147 0.000000079 0.000000411 46 1 -0.000005076 0.000001777 0.000000067 47 1 -0.000005017 0.000005054 0.000001344 48 1 -0.000004255 0.000003510 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -2.77D-11 DEPred=-2.91D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00212 0.00234 0.00291 0.00342 0.00687 Eigenvalues --- 0.00844 0.01131 0.01323 0.01684 0.01759 Eigenvalues --- 0.01829 0.01888 0.01943 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02250 0.02256 0.02268 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02560 Eigenvalues --- 0.02595 0.02655 0.03821 0.04518 0.04713 Eigenvalues --- 0.04851 0.04975 0.05379 0.05456 0.05605 Eigenvalues --- 0.05697 0.05961 0.05984 0.06559 0.06894 Eigenvalues --- 0.07517 0.08289 0.08531 0.09609 0.12736 Eigenvalues --- 0.15237 0.15529 0.15731 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16017 0.16077 0.16145 0.16398 0.17051 Eigenvalues --- 0.19134 0.19413 0.20636 0.22054 0.22240 Eigenvalues --- 0.22770 0.22898 0.23077 0.23588 0.24014 Eigenvalues --- 0.24210 0.24604 0.24947 0.24996 0.25108 Eigenvalues --- 0.25197 0.25717 0.25818 0.26244 0.26346 Eigenvalues --- 0.29483 0.30040 0.30415 0.31323 0.32594 Eigenvalues --- 0.33638 0.34203 0.34758 0.34951 0.35007 Eigenvalues --- 0.35072 0.35133 0.35347 0.35841 0.35949 Eigenvalues --- 0.35976 0.35993 0.36030 0.36079 0.36194 Eigenvalues --- 0.36400 0.36484 0.36581 0.37079 0.38507 Eigenvalues --- 0.39119 0.40172 0.41341 0.42305 0.42914 Eigenvalues --- 0.43159 0.43798 0.46104 0.46287 0.46845 Eigenvalues --- 0.47173 0.47460 0.47609 0.47948 0.48312 Eigenvalues --- 0.48845 0.49372 0.50279 0.52325 0.52687 Eigenvalues --- 0.53494 0.53922 0.54532 0.55859 0.60161 Eigenvalues --- 0.63665 0.67428 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.02407346D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11684117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 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1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13837 D30 1.25015 0.00000 0.00000 0.00000 0.00000 1.25015 D31 -2.92183 0.00000 0.00000 0.00000 0.00000 -2.92183 D32 -0.81061 0.00000 0.00000 0.00000 0.00000 -0.81061 D33 -2.92532 0.00000 0.00000 0.00000 0.00000 -2.92532 D34 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D35 1.29711 0.00000 0.00000 0.00000 0.00000 1.29711 D36 -0.84151 0.00000 0.00000 0.00000 0.00000 -0.84151 D37 1.26970 0.00000 0.00000 0.00000 0.00000 1.26970 D38 -2.90227 0.00000 0.00000 0.00000 0.00000 -2.90227 D39 -0.98073 0.00000 0.00000 0.00000 0.00000 -0.98073 D40 1.14420 0.00000 0.00000 0.00000 0.00000 1.14420 D41 -3.07582 0.00000 0.00000 0.00000 0.00000 -3.07581 D42 -3.08321 0.00000 0.00000 0.00000 0.00000 -3.08320 D43 -0.95828 0.00000 0.00000 0.00000 0.00000 -0.95828 D44 1.10489 0.00000 0.00000 0.00000 0.00000 1.10489 D45 1.07365 0.00000 0.00000 0.00000 0.00000 1.07365 D46 -3.08461 0.00000 0.00000 0.00000 0.00000 -3.08461 D47 -1.02144 -0.00000 0.00000 0.00000 0.00000 -1.02144 D48 0.08549 0.00000 0.00000 -0.00000 -0.00000 0.08549 D49 -3.06279 0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 0.00000 0.00000 -0.00000 -0.00000 2.17400 D51 -0.97428 0.00000 0.00000 0.00000 0.00000 -0.97428 D52 -2.00618 -0.00000 0.00000 -0.00000 -0.00000 -2.00618 D53 1.12873 -0.00000 0.00000 0.00000 0.00000 1.12873 D54 1.02062 0.00000 0.00000 0.00000 0.00000 1.02062 D55 3.11470 0.00000 0.00000 0.00000 0.00000 3.11470 D56 -1.07335 0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10455 -0.00000 0.00000 0.00000 0.00000 -1.10455 D58 0.98953 -0.00000 0.00000 0.00000 0.00000 0.98953 D59 3.08467 -0.00000 0.00000 0.00000 0.00000 3.08467 D60 3.09661 0.00000 0.00000 0.00000 0.00000 3.09661 D61 -1.09250 0.00000 0.00000 0.00000 0.00000 -1.09249 D62 1.00264 0.00000 0.00000 0.00000 0.00000 1.00264 D63 2.29995 -0.00000 0.00000 -0.00000 -0.00000 2.29995 D64 -0.85170 -0.00000 0.00000 -0.00000 -0.00000 -0.85171 D65 -1.84299 -0.00000 0.00000 -0.00000 -0.00000 -1.84299 D66 1.28854 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0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.611641D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103221 6.706996 2 9 0 -1.697902 11.030886 3.033311 3 9 0 2.321194 9.169581 -0.074192 4 8 0 1.177296 8.315294 4.492411 5 7 0 1.079627 11.286693 4.980749 6 7 0 2.365463 11.070331 5.325355 7 7 0 2.158491 13.025122 4.211848 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577075 4.015016 12.028556 10 6 0 2.968279 12.140125 4.843964 11 6 0 0.977173 12.448415 4.315622 12 6 0 0.046910 10.313813 5.240873 13 6 0 0.063479 9.133610 4.239532 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262539 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170523 7.374880 8.072313 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820741 4.525153 11.313043 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209383 6.270687 10.078583 22 6 0 0.686357 5.659783 10.934057 23 6 0 1.889810 5.153192 10.432538 24 6 0 2.181378 5.264860 9.070366 25 6 0 1.275711 5.875506 8.223206 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171553 1.995046 28 6 0 1.317750 9.627880 0.693664 29 6 0 0.424146 10.533352 0.153399 30 6 0 -0.604214 11.000353 0.960188 31 6 0 -0.697882 10.542417 2.259051 32 1 0 4.028985 12.289473 4.960045 33 1 0 0.037374 12.824341 3.946964 34 1 0 0.991752 7.853992 5.328312 35 1 0 -2.085138 8.975114 4.125326 36 1 0 -2.727347 7.232264 8.982047 37 1 0 -1.127600 6.672437 10.482506 38 1 0 0.464469 5.577858 11.987991 39 1 0 3.110691 4.872349 8.683957 40 1 0 1.494912 5.956730 7.169168 41 1 0 1.937665 8.464638 2.381738 42 1 0 0.534648 10.864783 -0.868136 43 1 0 -1.328736 11.713586 0.596327 44 1 0 -0.907560 10.831527 5.209477 45 1 0 0.199152 9.921060 6.243318 46 1 0 -0.412137 6.452171 3.721681 47 1 0 -2.178083 6.518168 3.627620 48 1 0 -1.197699 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382605 3.401855 5.619259 3.012843 0.000000 6 N 6.202017 4.665400 5.724501 3.113803 1.348681 7 N 7.487681 4.498633 5.767306 4.819123 2.185702 8 N 2.551100 5.225484 7.390686 2.793617 4.523585 9 N 9.328367 12.568303 13.214510 9.002489 10.430058 10 C 7.364410 5.126609 5.781964 4.237988 2.077032 11 C 6.296976 3.287816 5.641596 4.141738 1.342568 12 C 3.966832 2.903772 5.893347 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752978 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206425 7.104369 2.955924 4.301197 17 C 1.711866 6.243500 9.474281 4.990787 5.951766 18 C 2.538383 6.275041 8.760624 4.097411 5.467149 19 C 8.171579 11.458475 12.308102 7.974152 9.425914 20 C 3.975438 7.546968 9.488403 4.770951 6.242648 21 C 4.688189 8.631978 10.857543 6.108077 7.267033 22 C 6.059615 9.846584 11.669315 6.984809 8.201137 23 C 6.749029 10.107795 11.256502 6.766954 8.246104 24 C 6.283987 9.205536 9.944311 5.592048 7.362153 25 C 4.971897 7.896538 8.988369 4.458820 6.311332 26 C 5.204122 2.363726 3.615442 2.349641 2.869866 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503064 4.066513 1.344076 4.021578 4.602983 29 C 7.740950 3.611719 2.347437 4.930927 4.929552 30 C 6.833863 2.344125 3.602732 4.781205 4.368320 31 C 5.531239 1.355772 4.055061 3.669369 3.334835 32 H 8.283912 6.171999 6.163912 4.913747 3.115238 33 H 6.208873 2.657522 5.894302 4.682781 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451370 35 H 2.844896 2.359798 6.090117 3.348669 4.011344 36 H 2.442362 7.132794 10.547815 6.047811 6.851411 37 H 4.410464 8.649383 11.383048 6.625161 7.512159 38 H 6.753030 10.705029 12.721798 8.011578 9.059285 39 H 7.106786 9.642611 9.787475 5.758554 7.680025 40 H 4.915182 7.283298 7.966894 3.581721 5.776689 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889352 43 H 7.269938 2.557587 4.499282 5.745263 5.020518 44 H 3.696802 2.323808 6.411246 3.345481 2.051440 45 H 3.624956 3.890330 6.706617 2.569226 2.057734 46 H 4.223791 4.805380 5.409627 2.567401 5.213753 47 H 3.538340 4.576942 6.401320 3.903344 5.931481 48 H 4.648444 3.724840 4.678734 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688096 0.000000 9 N 9.807058 12.012298 7.606811 0.000000 10 C 1.318932 1.355930 6.152133 10.863075 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289166 9.910073 3.468047 13 C 3.198286 4.419696 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889051 3.133079 10.287436 6.726708 16 C 4.971813 6.463476 1.301537 8.865643 6.189134 17 C 6.463537 8.097456 2.300814 7.744380 7.716027 18 C 5.740919 7.617431 1.376349 6.843734 7.045186 19 C 8.882514 11.095721 6.465055 1.159414 9.992925 20 C 6.220567 8.289060 2.455743 5.377780 7.515897 21 C 7.229080 9.254610 3.729606 4.819514 8.482280 22 C 7.971886 10.079856 4.867799 3.501348 9.181026 23 C 7.830843 10.036755 5.070825 2.586422 9.011797 24 C 6.911041 9.155730 4.228669 3.501567 8.108697 25 C 6.047422 8.245441 2.849237 4.820622 7.316386 26 C 3.621254 4.165706 4.409947 11.310340 4.258533 27 C 4.000662 4.543394 5.167415 11.524348 4.469954 28 C 4.962955 4.962431 6.510104 12.848679 5.124510 29 C 5.550332 5.068322 7.178617 13.908595 5.572767 30 C 5.280015 4.722872 6.658384 13.739974 5.398657 31 C 4.366348 4.258651 5.336320 12.503018 4.761846 32 H 2.094531 2.144697 6.883067 10.891956 1.077440 33 H 3.224362 2.147002 6.088918 12.467791 3.140536 34 H 3.497417 5.417413 1.961283 8.143397 4.744701 35 H 5.063384 5.866724 3.314893 10.914406 6.005894 36 H 7.351114 8.954519 3.340556 7.705689 8.582015 37 H 7.624905 9.511895 4.075900 5.620154 8.858047 38 H 8.841480 10.899534 5.825719 3.483165 10.018460 39 H 7.088763 9.347414 4.861796 3.484089 8.221095 40 H 5.505127 7.690790 2.492033 5.631990 6.768438 41 H 3.954431 4.918952 4.919414 10.749321 4.542458 42 H 6.461692 5.754144 8.247091 14.916445 6.338544 43 H 6.035278 5.191616 7.413518 14.629792 6.057119 44 H 3.283769 3.899717 3.763637 10.633749 4.107086 45 H 2.618470 4.195365 2.695701 8.930884 3.814513 46 H 5.622654 7.074750 2.924619 9.531932 6.711152 47 H 6.651941 7.841407 3.442838 10.486341 7.718221 48 H 5.879866 6.795545 4.132801 11.228141 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054181 4.644501 4.772221 3.903889 4.682940 18 C 6.703040 4.263521 4.238385 3.656512 4.326011 19 C 10.730365 8.835948 8.881155 8.881419 9.192109 20 C 7.544424 5.242687 5.249811 4.912712 5.438183 21 C 8.531352 6.309992 6.508863 6.131031 6.725126 22 C 9.485451 7.381140 7.567834 7.321306 7.829410 23 C 9.563987 7.548621 7.585020 7.508312 7.869309 24 C 8.698343 6.686770 6.541382 6.558235 6.809042 25 C 7.652546 5.486604 5.287192 5.200071 5.508846 26 C 3.289662 2.527683 1.516852 2.516192 3.004264 27 C 4.022750 3.635859 2.525834 3.555051 3.567979 28 C 4.603258 4.771021 3.793505 4.696190 4.572093 29 C 4.614911 5.106162 4.334264 5.072575 5.081130 30 C 3.982035 4.384012 3.832055 4.406799 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702400 4.709084 5.898169 34 H 4.704729 2.636492 1.919519 2.479500 3.009343 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918789 5.584696 5.821964 4.936893 5.688618 37 H 8.707609 6.489515 6.815479 6.306816 7.009126 38 H 10.311773 8.253922 8.534798 8.253645 8.805281 39 H 9.001723 7.130997 6.869990 7.025348 7.144832 40 H 7.110046 4.979880 4.552398 4.566398 4.737565 41 H 4.531327 3.894746 2.722406 3.780366 3.654292 42 H 5.438296 6.153165 5.413616 6.115860 6.037381 43 H 4.437380 5.042179 4.676268 5.095393 5.453637 44 H 2.639228 1.086291 2.183262 2.663869 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183680 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818381 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047105 31 C 4.500105 6.782033 6.560216 11.426414 7.714703 32 H 7.059226 8.501372 7.732734 10.104707 8.038704 33 H 5.474128 7.182613 7.017615 11.440401 8.010768 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847958 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971408 9.579858 13.921144 10.586347 43 H 6.474605 8.684661 8.601620 13.555062 9.809002 44 H 3.044614 4.662544 4.599603 9.535413 5.744026 45 H 2.631767 3.929836 3.455208 7.854340 4.314543 46 H 2.745160 4.782396 4.140474 8.473115 5.014394 47 H 2.699092 4.526511 4.395805 9.382221 5.560870 48 H 3.427878 5.713619 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885045 6.674448 27 C 8.706642 9.618974 9.369382 8.139044 7.046762 28 C 10.083629 11.000459 10.732928 9.484246 8.412851 29 C 10.820395 11.833977 11.694229 10.505102 9.356413 30 C 10.279628 11.387068 11.407667 10.316511 9.085681 31 C 8.923642 10.050471 10.126489 9.084975 7.826000 32 H 8.965990 9.529679 9.243957 8.345872 7.705044 33 H 8.978196 10.028536 10.214730 9.380392 8.252637 34 H 5.149238 6.027620 5.844139 4.703380 3.517876 35 H 6.802473 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705363 7.418606 6.423748 42 H 11.894955 12.899876 12.734361 11.525826 10.396853 43 H 10.990508 12.148160 12.253524 11.212328 9.951663 44 H 6.707973 7.877711 8.206652 7.445521 6.197691 45 H 5.310497 6.356011 6.568139 5.796690 4.630922 46 H 6.362723 7.338456 7.212622 6.061721 4.842014 47 H 6.749218 7.894673 8.044739 7.085137 5.784558 48 H 7.780696 8.868325 8.852745 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138636 5.137647 5.712869 6.259606 6.255175 33 H 3.393906 4.307512 4.737160 4.448523 3.558005 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113529 37 H 8.326244 9.154242 10.513601 11.135754 10.472790 38 H 10.034491 10.646430 12.028823 12.830281 12.335233 39 H 8.101037 8.172776 9.469661 10.584654 10.536107 40 H 5.845631 6.097660 7.445862 8.444703 8.270181 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360045 3.611732 4.716622 5.485257 5.324350 47 H 3.995953 4.611067 5.522613 5.912995 5.448142 48 H 2.664146 3.038881 3.795291 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717591 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416204 5.388311 5.246267 0.000000 35 H 2.804265 7.004586 4.399252 3.488744 0.000000 36 H 7.763666 9.348790 8.016673 5.250526 5.199778 37 H 9.098715 9.414830 9.050767 5.696792 6.828831 38 H 10.984087 10.351018 10.832914 7.057630 8.936629 39 H 9.377330 8.350121 9.752874 4.963915 8.038061 40 H 7.067257 7.169754 7.724706 2.691008 5.585013 41 H 3.358322 5.064647 5.006800 3.154352 4.414026 42 H 3.376736 6.943185 5.222292 6.904330 5.947167 43 H 2.129381 6.933891 3.785076 6.532442 4.530475 44 H 2.971963 5.153377 2.541288 3.533727 2.451192 45 H 4.130997 4.682285 3.705193 2.395458 3.255562 46 H 4.353281 7.438495 6.391976 2.552895 3.054031 47 H 4.500951 8.579686 6.691640 3.837269 2.508572 48 H 3.199571 7.595267 5.774935 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844788 10.138239 7.348367 5.422648 42 H 10.993721 12.213759 13.900953 11.566665 9.466221 43 H 9.610341 11.099106 13.062646 11.485677 9.182407 44 H 5.522554 6.719470 8.685145 7.983117 5.777189 45 H 4.826453 5.503139 7.206598 6.318486 4.272248 46 H 5.800017 6.802144 8.358513 6.287316 3.970827 47 H 5.429687 6.936626 8.818337 7.499760 5.133095 48 H 6.718210 8.072404 9.857015 7.990508 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371504 6.436922 6.187930 4.651639 4.331919 47 H 4.720207 6.816436 6.074742 4.766715 4.906403 48 H 3.315799 5.104006 4.705291 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497329134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098808128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000006 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2714. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2714. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2001 60. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000005697 0.000002225 2 9 0.000002892 0.000004299 0.000002026 3 9 -0.000002765 -0.000002431 -0.000001262 4 8 -0.000001040 -0.000001346 -0.000000665 5 7 0.000004780 -0.000001224 0.000000089 6 7 0.000004659 -0.000003740 -0.000000869 7 7 0.000007408 -0.000003103 -0.000000301 8 7 -0.000001449 0.000001274 0.000000310 9 7 -0.000003667 -0.000007449 -0.000003348 10 6 0.000006222 -0.000004742 -0.000001047 11 6 0.000006419 -0.000000932 0.000000389 12 6 0.000003164 0.000000578 0.000000620 13 6 0.000000210 0.000000757 0.000000355 14 6 -0.000001129 0.000003187 0.000001075 15 6 -0.000004063 0.000003391 0.000000807 16 6 -0.000000880 0.000003194 0.000001141 17 6 -0.000000253 0.000004040 0.000001536 18 6 -0.000001094 0.000001722 0.000000528 19 6 -0.000003098 -0.000005986 -0.000002566 20 6 -0.000001639 -0.000000245 -0.000000299 21 6 -0.000000882 -0.000000023 -0.000000142 22 6 -0.000001485 -0.000001857 -0.000000860 23 6 -0.000002701 -0.000003975 -0.000001907 24 6 -0.000003415 -0.000004200 -0.000002135 25 6 -0.000002947 -0.000002339 -0.000001269 26 6 0.000000182 0.000000824 0.000000371 27 6 -0.000001256 -0.000000876 -0.000000505 28 6 -0.000001362 -0.000000741 -0.000000467 29 6 -0.000000064 0.000001011 0.000000395 30 6 0.000001361 0.000002757 0.000001211 31 6 0.000001416 0.000002666 0.000001171 32 1 0.000006611 -0.000006724 -0.000001789 33 1 0.000006871 0.000000904 0.000001178 34 1 -0.000001347 -0.000001189 -0.000000613 35 1 -0.000000121 0.000004772 0.000001823 36 1 0.000000119 0.000004868 0.000001890 37 1 0.000000167 0.000001549 0.000000626 38 1 -0.000000787 -0.000001724 -0.000000737 39 1 -0.000004429 -0.000005847 -0.000002792 40 1 -0.000003513 -0.000002519 -0.000001393 41 1 -0.000002310 -0.000002273 -0.000001156 42 1 -0.000000191 0.000001051 0.000000383 43 1 0.000002429 0.000004164 0.000001906 44 1 0.000004076 0.000002365 0.000001408 45 1 0.000003138 0.000000070 0.000000410 46 1 -0.000005063 0.000001770 0.000000071 47 1 -0.000005012 0.000005062 0.000001347 48 1 -0.000004255 0.000003511 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002802 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 0.000000027 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 Trust test= 0.00D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00192 0.00236 0.00311 0.00349 0.00686 Eigenvalues --- 0.00845 0.01131 0.01325 0.01684 0.01762 Eigenvalues --- 0.01829 0.01886 0.01943 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02243 Eigenvalues --- 0.02250 0.02256 0.02268 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02563 Eigenvalues --- 0.02597 0.02651 0.03833 0.04520 0.04714 Eigenvalues --- 0.04854 0.04970 0.05376 0.05456 0.05604 Eigenvalues --- 0.05697 0.05958 0.05972 0.06562 0.06902 Eigenvalues --- 0.07529 0.08322 0.08534 0.09606 0.12741 Eigenvalues --- 0.15239 0.15551 0.15739 0.15892 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16018 0.16078 0.16145 0.16407 0.17058 Eigenvalues --- 0.19132 0.19422 0.20591 0.22054 0.22231 Eigenvalues --- 0.22790 0.22898 0.23084 0.23593 0.24006 Eigenvalues --- 0.24180 0.24601 0.24948 0.24998 0.25100 Eigenvalues --- 0.25195 0.25711 0.25832 0.26261 0.26372 Eigenvalues --- 0.29518 0.30043 0.30425 0.31318 0.32598 Eigenvalues --- 0.33647 0.34183 0.34768 0.34954 0.35006 Eigenvalues --- 0.35075 0.35141 0.35352 0.35842 0.35949 Eigenvalues --- 0.35977 0.35993 0.36030 0.36082 0.36196 Eigenvalues --- 0.36400 0.36484 0.36581 0.37080 0.38512 Eigenvalues --- 0.39098 0.40170 0.41373 0.42310 0.42910 Eigenvalues --- 0.43154 0.43796 0.46104 0.46280 0.46845 Eigenvalues --- 0.47184 0.47460 0.47612 0.47942 0.48322 Eigenvalues --- 0.48843 0.49383 0.50290 0.52298 0.52683 Eigenvalues --- 0.53495 0.53917 0.54535 0.55838 0.60170 Eigenvalues --- 0.63659 0.67367 1.28765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.73171602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91797056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 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0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.283063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706991 2 9 0 -1.697894 11.030898 3.033320 3 9 0 2.321175 9.169568 -0.074202 4 8 0 1.177292 8.315286 4.492405 5 7 0 1.079643 11.286685 4.980745 6 7 0 2.365480 11.070314 5.325341 7 7 0 2.158513 13.025109 4.211841 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015043 12.028568 10 6 0 2.968300 12.140105 4.843949 11 6 0 0.977192 12.448410 4.315622 12 6 0 0.046921 10.313812 5.240874 13 6 0 0.063479 9.133609 4.239532 14 6 0 -1.258148 8.319288 4.395902 15 6 0 -1.262554 7.089617 3.487107 16 6 0 -1.427920 7.895402 5.824344 17 6 0 -2.170533 7.374857 8.072306 18 6 0 -0.877212 7.027837 7.795480 19 6 0 2.820746 4.525174 11.313053 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209408 6.270644 10.078577 22 6 0 0.686334 5.659747 10.934053 23 6 0 1.889813 5.153206 10.432545 24 6 0 2.181403 5.264915 9.070381 25 6 0 1.275733 5.875555 8.223219 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221347 9.171546 1.995041 28 6 0 1.317738 9.627873 0.693659 29 6 0 0.424138 10.533352 0.153399 30 6 0 -0.604215 11.000360 0.960192 31 6 0 -0.697881 10.542424 2.259055 32 1 0 4.029007 12.289445 4.960022 33 1 0 0.037393 12.824344 3.946973 34 1 0 0.991749 7.853988 5.328309 35 1 0 -2.085139 8.975126 4.125335 36 1 0 -2.727361 7.232231 8.982036 37 1 0 -1.127646 6.672355 10.482493 38 1 0 0.464428 5.577789 11.987981 39 1 0 3.110736 4.872443 8.683980 40 1 0 1.494953 5.956810 7.169187 41 1 0 1.937652 8.464626 2.381729 42 1 0 0.534637 10.864783 -0.868137 43 1 0 -1.328734 11.713597 0.596335 44 1 0 -0.907546 10.831532 5.209483 45 1 0 0.199165 9.921057 6.243318 46 1 0 -0.412154 6.452175 3.721674 47 1 0 -2.178100 6.518181 3.627624 48 1 0 -1.197719 7.387446 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382631 3.401853 5.619260 3.012844 0.000000 6 N 6.202043 4.665397 5.724497 3.113801 1.348681 7 N 7.487709 4.498630 5.767306 4.819124 2.185702 8 N 2.551100 5.225481 7.390686 2.793616 4.523579 9 N 9.328368 12.568297 13.214517 9.002490 10.430042 10 C 7.364437 5.126605 5.781960 4.237987 2.077032 11 C 6.297003 3.287815 5.641599 4.141740 1.342568 12 C 3.966857 2.903771 5.893348 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437354 3.822663 15 C 3.752964 3.991132 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104368 2.955925 4.301201 17 C 1.711866 6.243509 9.474282 4.990794 5.951789 18 C 2.538383 6.275044 8.760626 4.097415 5.467156 19 C 8.171580 11.458470 12.308108 7.974153 9.425900 20 C 3.975438 7.546967 9.488406 4.770954 6.242648 21 C 4.688188 8.631989 10.857556 6.108093 7.267063 22 C 6.059615 9.846593 11.669328 6.984823 8.201158 23 C 6.749030 10.107791 11.256508 6.766956 8.246094 24 C 6.283989 9.205520 9.944307 5.592035 7.362113 25 C 4.971899 7.896523 8.988363 4.458806 6.311293 26 C 5.204129 2.363726 3.615442 2.349641 2.869865 27 C 6.352223 3.613472 2.343372 2.640446 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602983 29 C 7.740953 3.611719 2.347437 4.930927 4.929551 30 C 6.833870 2.344125 3.602732 4.781205 4.368319 31 C 5.531248 1.355772 4.055061 3.669369 3.334833 32 H 8.283940 6.171995 6.163905 4.913745 3.115238 33 H 6.208899 2.657523 5.894310 4.682785 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451367 35 H 2.844897 2.359799 6.090116 3.348669 4.011344 36 H 2.442361 7.132804 10.547817 6.047818 6.851438 37 H 4.410462 8.649408 11.383068 6.625187 7.512216 38 H 6.753029 10.705044 12.721817 8.011598 9.059323 39 H 7.106788 9.642585 9.787463 5.758530 7.679960 40 H 4.915185 7.283271 7.966877 3.581686 5.776619 41 H 6.501270 4.497501 2.583724 2.248422 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889351 43 H 7.269946 2.557587 4.499282 5.745263 5.020517 44 H 3.696829 2.323808 6.411247 3.345481 2.051440 45 H 3.624984 3.890330 6.706617 2.569227 2.057735 46 H 4.223778 4.805378 5.409619 2.567400 5.213752 47 H 3.538316 4.576943 6.401316 3.903343 5.931481 48 H 4.648430 3.724838 4.678731 3.271876 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688090 0.000000 9 N 9.807042 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152127 10.863056 0.000000 11 C 2.201369 1.318663 5.760552 11.720522 2.082952 12 C 2.440317 3.587320 3.289160 9.910061 3.468047 13 C 3.198284 4.419696 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715090 15 C 5.691018 6.889050 3.133087 10.287451 6.726705 16 C 4.971816 6.463479 1.301537 8.865644 6.189137 17 C 6.463562 8.097480 2.300813 7.744381 7.716053 18 C 5.740928 7.617438 1.376349 6.843735 7.045195 19 C 8.882500 11.095705 6.465057 1.159414 9.992910 20 C 6.220569 8.289060 2.455743 5.377781 7.515899 21 C 7.229116 9.254644 3.729608 4.819514 8.482318 22 C 7.971914 10.079881 4.867802 3.501348 9.181055 23 C 7.830834 10.036744 5.070826 2.586423 9.011787 24 C 6.910996 9.155684 4.228668 3.501567 8.108648 25 C 6.047377 8.245398 2.849236 4.820622 7.316340 26 C 3.621249 4.165705 4.409946 11.310339 4.258530 27 C 4.000658 4.543394 5.167415 11.524352 4.469951 28 C 4.962951 4.962431 6.510104 12.848683 5.124506 29 C 5.550327 5.068320 7.178616 13.908597 5.572762 30 C 5.280011 4.722870 6.658383 13.739972 5.398652 31 C 4.366344 4.258649 5.336318 12.503015 4.761842 32 H 2.094531 2.144697 6.883061 10.891937 1.077440 33 H 3.224362 2.147002 6.088913 12.467773 3.140536 34 H 3.497413 5.417410 1.961283 8.143398 4.744697 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351145 8.954550 3.340556 7.705691 8.582048 37 H 7.624971 9.511961 4.075904 5.620153 8.858117 38 H 8.841527 10.899580 5.825722 3.483165 10.018511 39 H 7.088686 9.347338 4.861795 3.484090 8.221012 40 H 5.505044 7.690712 2.492030 5.631990 6.768354 41 H 3.954428 4.918953 4.919414 10.749326 4.542456 42 H 6.461687 5.754143 8.247090 14.916447 6.338539 43 H 6.035274 5.191613 7.413517 14.629789 6.057114 44 H 3.283769 3.899717 3.763631 10.633736 4.107086 45 H 2.618472 4.195365 2.695694 8.930870 3.814514 46 H 5.622651 7.074748 2.924631 9.531952 6.711148 47 H 6.651938 7.841406 3.442846 10.486358 7.718219 48 H 5.879863 6.795543 4.132809 11.228158 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866818 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503808 1.499649 2.477763 17 C 7.054203 4.644520 4.772229 3.903888 4.682931 18 C 6.703046 4.263527 4.238388 3.656513 4.326012 19 C 10.730349 8.835937 8.881154 8.881422 9.192124 20 C 7.544424 5.242687 5.249812 4.912713 5.438189 21 C 8.531380 6.310014 6.508876 6.131035 6.725125 22 C 9.485472 7.381156 7.567845 7.321311 7.829412 23 C 9.563975 7.548613 7.585019 7.508315 7.869321 24 C 8.698302 6.686740 6.541368 6.558236 6.809062 25 C 7.652507 5.486573 5.287177 5.200071 5.508866 26 C 3.289663 2.527683 1.516853 2.516191 3.004262 27 C 4.022753 3.635860 2.525834 3.555049 3.567976 28 C 4.603261 4.771021 3.793505 4.696189 4.572089 29 C 4.614912 5.106162 4.334264 5.072573 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702403 4.709086 5.898171 34 H 4.704727 2.636489 1.919518 2.479501 3.009347 35 H 4.634413 2.753578 2.157479 1.089607 2.153862 36 H 7.918817 5.584718 5.821973 4.936892 5.688607 37 H 8.707666 6.489559 6.815505 6.306822 7.009118 38 H 10.311811 8.253949 8.534815 8.253650 8.805279 39 H 9.001657 7.130949 6.869966 7.025347 7.144859 40 H 7.109977 4.979824 4.552367 4.566396 4.737595 41 H 4.531330 3.894747 2.722406 3.780364 3.654289 42 H 5.438297 6.153165 5.413616 6.115859 6.037377 43 H 4.437380 5.042179 4.676268 5.095393 5.453635 44 H 2.639227 1.086291 2.183262 2.663870 4.134554 45 H 3.272438 1.087349 2.157230 2.846466 4.213119 46 H 6.183679 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258217 6.734811 27 C 4.828117 7.187913 6.530278 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877209 8.739275 29 C 6.522922 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135096 7.910538 12.682276 9.047106 31 C 4.500106 6.782040 6.560219 11.426412 7.714704 32 H 7.059229 8.501399 7.732743 10.104692 8.038707 33 H 5.474132 7.182633 7.017620 11.440385 8.010766 34 H 2.470337 4.214157 3.203510 7.088258 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718478 2.721971 4.570560 2.155810 38 H 6.851477 5.050245 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677034 4.580277 2.144399 41 H 4.847957 7.102637 6.268693 9.801412 6.920517 42 H 7.580115 9.971411 9.579860 13.921146 10.586349 43 H 6.474606 8.684667 8.601622 13.555060 9.809002 44 H 3.044618 4.662563 4.599608 9.535401 5.744024 45 H 2.631771 3.929860 3.455215 7.854327 4.314542 46 H 2.745161 4.782389 4.140478 8.473135 5.014405 47 H 2.699090 4.526495 4.395803 9.382236 5.560875 48 H 3.427878 5.713612 5.374974 10.150559 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999572 7.885034 6.674435 27 C 8.706655 9.618987 9.369385 8.139036 7.046752 28 C 10.083642 11.000471 10.732931 9.484239 8.412843 29 C 10.820407 11.833989 11.694231 10.505093 9.356404 30 C 10.279641 11.387079 11.407667 10.316499 9.085669 31 C 8.923655 10.050481 10.126488 9.084962 7.825986 32 H 8.966032 9.529712 9.243947 8.345820 7.704996 33 H 8.978221 10.028552 10.214718 9.380355 8.252602 34 H 5.149253 6.027632 5.844140 4.703369 3.517862 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286427 9.087100 8.705368 7.418600 6.423739 42 H 11.894967 12.899887 12.734364 11.525818 10.396844 43 H 10.990520 12.148169 12.253522 11.212315 9.951650 44 H 6.707993 7.877723 8.206643 7.445493 6.197663 45 H 5.310523 6.356028 6.568129 5.796655 4.630885 46 H 6.362725 7.338463 7.212640 6.061748 4.842041 47 H 6.749209 7.894669 8.044752 7.085164 5.784585 48 H 7.780697 8.868330 8.852759 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138631 5.137642 5.712862 6.259599 6.255168 33 H 3.393910 4.307518 4.737167 4.448530 3.558010 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234994 8.256594 9.528858 9.938520 9.113535 37 H 8.326268 9.154265 10.513622 11.135776 10.472813 38 H 10.034509 10.646448 12.028841 12.830298 12.335250 39 H 8.101016 8.172759 9.469645 10.584636 10.536087 40 H 5.845605 6.097637 7.445842 8.444683 8.270158 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360041 3.611726 4.716615 5.485251 5.324345 47 H 3.995951 4.611064 5.522610 5.912993 5.448140 48 H 2.664144 3.038879 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717585 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388306 5.246267 0.000000 35 H 2.804266 7.004584 4.399253 3.488745 0.000000 36 H 7.763674 9.348825 8.016698 5.250533 5.199777 37 H 9.098739 9.414906 9.050818 5.696815 6.828836 38 H 10.984104 10.351075 10.832946 7.057647 8.936632 39 H 9.377308 8.350030 9.752815 4.963894 8.038058 40 H 7.067232 7.169665 7.724646 2.690972 5.585009 41 H 3.358322 5.064642 5.006806 3.154352 4.414025 42 H 3.376736 6.943178 5.222299 6.904330 5.947166 43 H 2.129381 6.933885 3.785080 6.532442 4.530476 44 H 2.971963 5.153378 2.541287 3.533724 2.451193 45 H 4.130997 4.682286 3.705192 2.395455 3.255562 46 H 4.353277 7.438490 6.391978 2.552900 3.054031 47 H 4.500951 8.579683 6.691643 3.837272 2.508573 48 H 3.199569 7.595263 5.774937 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844809 10.138258 7.348351 5.422626 42 H 10.993724 12.213780 13.900971 11.566648 9.466202 43 H 9.610348 11.099129 13.062663 11.485656 9.182385 44 H 5.522577 6.719511 8.685169 7.983073 5.777140 45 H 4.826481 5.503189 7.206628 6.318432 4.272183 46 H 5.800008 6.802138 8.358515 6.287351 3.970868 47 H 5.429668 6.936602 8.818325 7.499799 5.133140 48 H 6.718200 8.072399 9.857016 7.990535 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436915 6.187926 4.651640 4.331921 47 H 4.720203 6.816433 6.074742 4.766716 4.906405 48 H 3.315798 5.104001 4.705287 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494817113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096296146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000011 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3405 3299. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000231 0.000005699 0.000002222 2 9 0.000002880 0.000004330 0.000002021 3 9 -0.000002788 -0.000002404 -0.000001256 4 8 -0.000001124 -0.000001322 -0.000000568 5 7 0.000004723 -0.000001295 0.000000110 6 7 0.000004667 -0.000003725 -0.000000868 7 7 0.000007360 -0.000003107 -0.000000258 8 7 -0.000001420 0.000001302 0.000000163 9 7 -0.000003614 -0.000007491 -0.000003304 10 6 0.000006237 -0.000004758 -0.000001083 11 6 0.000006514 -0.000000829 0.000000360 12 6 0.000003133 0.000000529 0.000000588 13 6 0.000000315 0.000000790 0.000000321 14 6 -0.000001140 0.000003183 0.000001171 15 6 -0.000004067 0.000003400 0.000000847 16 6 -0.000001033 0.000003134 0.000001044 17 6 -0.000000363 0.000004101 0.000001537 18 6 -0.000001190 0.000001688 0.000000580 19 6 -0.000003507 -0.000005718 -0.000002930 20 6 -0.000001587 -0.000000237 -0.000000247 21 6 -0.000000848 -0.000000071 0.000000007 22 6 -0.000001138 -0.000001940 -0.000000992 23 6 -0.000002607 -0.000004037 -0.000001788 24 6 -0.000003533 -0.000004278 -0.000001810 25 6 -0.000002773 -0.000002437 -0.000001263 26 6 0.000000178 0.000000855 0.000000320 27 6 -0.000001270 -0.000000860 -0.000000496 28 6 -0.000001325 -0.000000785 -0.000000460 29 6 -0.000000071 0.000001042 0.000000380 30 6 0.000001364 0.000002743 0.000001211 31 6 0.000001451 0.000002600 0.000001182 32 1 0.000006597 -0.000006704 -0.000001785 33 1 0.000006872 0.000000859 0.000001182 34 1 -0.000001310 -0.000001156 -0.000000665 35 1 -0.000000104 0.000004771 0.000001835 36 1 0.000000150 0.000004867 0.000001913 37 1 0.000000154 0.000001637 0.000000628 38 1 -0.000000786 -0.000001664 -0.000000786 39 1 -0.000004497 -0.000005861 -0.000002816 40 1 -0.000003554 -0.000002545 -0.000001439 41 1 -0.000002311 -0.000002251 -0.000001152 42 1 -0.000000183 0.000001051 0.000000382 43 1 0.000002416 0.000004168 0.000001906 44 1 0.000004075 0.000002346 0.000001405 45 1 0.000003160 0.000000060 0.000000412 46 1 -0.000005078 0.000001768 0.000000061 47 1 -0.000005010 0.000005052 0.000001338 48 1 -0.000004247 0.000003501 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000062 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= 2.36D-11 DEPred=-9.28D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00213 0.00238 0.00291 0.00350 0.00692 Eigenvalues --- 0.00843 0.01128 0.01322 0.01686 0.01760 Eigenvalues --- 0.01829 0.01886 0.01944 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02250 0.02256 0.02269 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02556 Eigenvalues --- 0.02590 0.02658 0.03825 0.04518 0.04714 Eigenvalues --- 0.04858 0.04976 0.05379 0.05455 0.05603 Eigenvalues --- 0.05696 0.05946 0.05989 0.06557 0.06909 Eigenvalues --- 0.07521 0.08301 0.08524 0.09607 0.12735 Eigenvalues --- 0.15173 0.15546 0.15723 0.15893 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16017 0.16078 0.16146 0.16404 0.17067 Eigenvalues --- 0.19157 0.19418 0.20588 0.22055 0.22243 Eigenvalues --- 0.22792 0.22904 0.23088 0.23591 0.24017 Eigenvalues --- 0.24202 0.24605 0.24947 0.24997 0.25107 Eigenvalues --- 0.25194 0.25716 0.25826 0.26260 0.26360 Eigenvalues --- 0.29505 0.30037 0.30409 0.31330 0.32586 Eigenvalues --- 0.33637 0.34188 0.34767 0.34953 0.35005 Eigenvalues --- 0.35072 0.35137 0.35353 0.35841 0.35949 Eigenvalues --- 0.35977 0.35993 0.36030 0.36082 0.36193 Eigenvalues --- 0.36400 0.36485 0.36580 0.37071 0.38516 Eigenvalues --- 0.39084 0.40138 0.41353 0.42318 0.42918 Eigenvalues --- 0.43173 0.43797 0.46109 0.46287 0.46848 Eigenvalues --- 0.47156 0.47441 0.47611 0.47955 0.48313 Eigenvalues --- 0.48843 0.49382 0.50297 0.52291 0.52705 Eigenvalues --- 0.53478 0.53906 0.54524 0.55851 0.60171 Eigenvalues --- 0.63668 0.67407 1.28756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.11628284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12935874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.998351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103235 6.706998 2 9 0 -1.697907 11.030873 3.033305 3 9 0 2.321214 9.169598 -0.074182 4 8 0 1.177299 8.315295 4.492415 5 7 0 1.079613 11.286698 4.980750 6 7 0 2.365451 11.070343 5.325352 7 7 0 2.158463 13.025139 4.211856 8 7 0 -0.480521 7.326290 6.511769 9 7 0 3.577068 4.014996 12.028549 10 6 0 2.968258 12.140144 4.843965 11 6 0 0.977149 12.448423 4.315630 12 6 0 0.046903 10.313810 5.240873 13 6 0 0.063480 9.133607 4.239533 14 6 0 -1.258141 8.319273 4.395895 15 6 0 -1.262527 7.089599 3.487105 16 6 0 -1.427916 7.895395 5.824338 17 6 0 -2.170514 7.374896 8.072316 18 6 0 -0.877204 7.027846 7.795479 19 6 0 2.820735 4.525136 11.313037 20 6 0 0.069097 6.385300 8.712480 21 6 0 -0.209358 6.270732 10.078590 22 6 0 0.686380 5.659823 10.934063 23 6 0 1.889807 5.153181 10.432534 24 6 0 2.181352 5.264803 9.070353 25 6 0 1.275688 5.875456 8.223195 26 6 0 0.192789 9.629638 2.811921 27 6 0 1.221367 9.171560 1.995051 28 6 0 1.317765 9.627889 0.693671 29 6 0 0.424157 10.533357 0.153403 30 6 0 -0.604209 11.000350 0.960187 31 6 0 -0.697881 10.542412 2.259050 32 1 0 4.028963 12.289498 4.960044 33 1 0 0.037346 12.824342 3.946975 34 1 0 0.991755 7.853993 5.328315 35 1 0 -2.085136 8.975102 4.125319 36 1 0 -2.727335 7.232288 8.982054 37 1 0 -1.127554 6.672524 10.482520 38 1 0 0.464510 5.577934 11.988003 39 1 0 3.110645 4.872253 8.683936 40 1 0 1.494870 5.956646 7.169149 41 1 0 1.937678 8.464649 2.381746 42 1 0 0.534661 10.864790 -0.868131 43 1 0 -1.328734 11.713579 0.596325 44 1 0 -0.907571 10.831518 5.209475 45 1 0 0.199145 9.921058 6.243318 46 1 0 -0.412125 6.452164 3.721683 47 1 0 -2.178071 6.518157 3.627613 48 1 0 -1.197683 7.387424 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849568 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647014 4.215468 4.784577 0.000000 5 N 5.382583 3.401853 5.619255 3.012847 0.000000 6 N 6.201999 4.665395 5.724487 3.113805 1.348681 7 N 7.487656 4.498629 5.767305 4.819131 2.185702 8 N 2.551100 5.225483 7.390687 2.793616 4.523590 9 N 9.328365 12.568306 13.214507 9.002488 10.430072 10 C 7.364389 5.126604 5.781953 4.237993 2.077032 11 C 6.296949 3.287815 5.641600 4.141746 1.342568 12 C 3.966812 2.903772 5.893345 2.414963 1.442451 13 C 3.993438 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066402 5.789337 2.437355 3.822663 15 C 3.752990 3.991131 5.463731 2.909593 5.033113 16 C 1.731159 4.206421 7.104372 2.955923 4.301194 17 C 1.711866 6.243489 9.474281 4.990781 5.951747 18 C 2.538383 6.275036 8.760624 4.097407 5.467143 19 C 8.171578 11.458477 12.308098 7.974150 9.425926 20 C 3.975438 7.546965 9.488402 4.770948 6.242648 21 C 4.688190 8.631961 10.857531 6.108061 7.267003 22 C 6.059616 9.846572 11.669304 6.984795 8.201115 23 C 6.749028 10.107796 11.256499 6.766952 8.246113 24 C 6.283986 9.205550 9.944319 5.592060 7.362193 25 C 4.971895 7.896552 8.988378 4.458835 6.311373 26 C 5.204116 2.363727 3.615442 2.349641 2.869864 27 C 6.352218 3.613472 2.343372 2.640447 3.661735 28 C 7.503063 4.066513 1.344075 4.021578 4.602979 29 C 7.740947 3.611719 2.347437 4.930928 4.929547 30 C 6.833857 2.344125 3.602732 4.781205 4.368315 31 C 5.531231 1.355772 4.055061 3.669369 3.334831 32 H 8.283894 6.171993 6.163896 4.913752 3.115238 33 H 6.208842 2.657522 5.894312 4.682788 2.125879 34 H 4.138685 4.753306 5.717101 0.972602 3.451374 35 H 2.844895 2.359795 6.090119 3.348669 4.011342 36 H 2.442363 7.132782 10.547816 6.047804 6.851388 37 H 4.410465 8.649353 11.383028 6.625134 7.512100 38 H 6.753032 10.705009 12.721781 8.011558 9.059246 39 H 7.106784 9.642635 9.787492 5.758578 7.680090 40 H 4.915178 7.283325 7.966916 3.581757 5.776762 41 H 6.501269 4.497501 2.583724 2.248424 3.931293 42 H 8.764894 4.498128 2.587625 5.970625 5.889346 43 H 7.269931 2.557587 4.499282 5.745264 5.020513 44 H 3.696775 2.323809 6.411245 3.345480 2.051440 45 H 3.624935 3.890331 6.706615 2.569226 2.057735 46 H 4.223801 4.805380 5.409638 2.567403 5.213756 47 H 3.538360 4.576939 6.401328 3.903345 5.931481 48 H 4.648454 3.724839 4.678741 3.271871 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850266 6.688102 0.000000 9 N 9.807079 12.012319 7.606810 0.000000 10 C 1.318932 1.355930 6.152141 10.863099 0.000000 11 C 2.201369 1.318663 5.760562 11.720555 2.082952 12 C 2.440317 3.587320 3.289169 9.910080 3.468047 13 C 3.198284 4.419699 2.953878 9.960636 4.224019 14 C 4.643565 5.818266 2.463257 10.008170 5.715091 15 C 5.691020 6.889054 3.133074 10.287426 6.726709 16 C 4.971812 6.463473 1.301537 8.865641 6.189133 17 C 6.463523 8.097434 2.300814 7.744379 7.716011 18 C 5.740917 7.617424 1.376349 6.843733 7.045183 19 C 8.882533 11.095739 6.465054 1.159414 9.992947 20 C 6.220572 8.289061 2.455743 5.377779 7.515901 21 C 7.229051 9.254575 3.729603 4.819513 8.482248 22 C 7.971866 10.079830 4.867797 3.501347 9.181003 23 C 7.830859 10.036768 5.070823 2.586422 9.011814 24 C 6.911094 9.155781 4.228670 3.501566 8.108753 25 C 6.047473 8.245489 2.849239 4.820621 7.316440 26 C 3.621246 4.165707 4.409947 11.310339 4.258529 27 C 4.000652 4.543396 5.167416 11.524347 4.469948 28 C 4.962942 4.962430 6.510105 12.848677 5.124500 29 C 5.550319 5.068318 7.178617 13.908594 5.572755 30 C 5.280004 4.722867 6.658384 13.739974 5.398646 31 C 4.366340 4.258649 5.336320 12.503018 4.761839 32 H 2.094531 2.144697 6.883076 10.891987 1.077440 33 H 3.224362 2.147002 6.088919 12.467801 3.140536 34 H 3.497422 5.417420 1.961284 8.143395 4.744707 35 H 5.063382 5.866721 3.314893 10.914406 6.005891 36 H 7.351096 8.954492 3.340556 7.705687 8.581993 37 H 7.624846 9.511826 4.075895 5.620154 8.857981 38 H 8.841440 10.899486 5.825716 3.483164 10.018415 39 H 7.088845 9.347497 4.861799 3.484089 8.221185 40 H 5.505216 7.690873 2.492037 5.631991 6.768530 41 H 3.954422 4.918955 4.919415 10.749318 4.542453 42 H 6.461678 5.754139 8.247091 14.916443 6.338530 43 H 6.035268 5.191609 7.413518 14.629793 6.057107 44 H 3.283770 3.899716 3.763637 10.633754 4.107086 45 H 2.618473 4.195364 2.695706 8.930892 3.814514 46 H 5.622657 7.074758 2.924612 9.531919 6.711157 47 H 6.651941 7.841408 3.442835 10.486332 7.718222 48 H 5.879862 6.795547 4.132796 11.228130 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549983 1.529057 0.000000 16 C 5.365687 2.892102 2.503805 1.499648 2.477764 17 C 7.054159 4.644483 4.772214 3.903889 4.682948 18 C 6.703032 4.263514 4.238381 3.656511 4.326012 19 C 10.730377 8.835953 8.881155 8.881416 9.192101 20 C 7.544423 5.242685 5.249808 4.912710 5.438181 21 C 8.531317 6.309965 6.508847 6.131027 6.725131 22 C 9.485425 7.381121 7.567821 7.321303 7.829411 23 C 9.563995 7.548624 7.585019 7.508310 7.869302 24 C 8.698384 6.686798 6.541395 6.558236 6.809027 25 C 7.652586 5.486633 5.287207 5.200072 5.508831 26 C 3.289667 2.527683 1.516853 2.516193 3.004266 27 C 4.022755 3.635858 2.525835 3.555053 3.567985 28 C 4.603262 4.771019 3.793505 4.696193 4.572100 29 C 4.614912 5.106160 4.334264 5.072576 5.081135 30 C 3.982035 4.384011 3.832055 4.406800 4.702411 31 C 3.266210 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118969 6.635844 7.563622 33 H 1.077243 2.824364 3.702404 4.709083 5.898171 34 H 4.704735 2.636493 1.919519 2.479501 3.009342 35 H 4.634411 2.753577 2.157480 1.089607 2.153863 36 H 7.918761 5.584676 5.821956 4.936894 5.688628 37 H 8.707543 6.489466 6.815451 6.306809 7.009137 38 H 10.311728 8.253890 8.534778 8.253640 8.805286 39 H 9.001792 7.131042 6.870013 7.025350 7.144811 40 H 7.110118 4.979934 4.552430 4.566401 4.737539 41 H 4.531333 3.894745 2.722406 3.780369 3.654298 42 H 5.438296 6.153163 5.413616 6.115862 6.037386 43 H 4.437378 5.042178 4.676268 5.095393 5.453639 44 H 2.639226 1.086291 2.183261 2.663867 4.134551 45 H 3.272437 1.087350 2.157230 2.846466 4.213117 46 H 6.183686 4.175040 2.772094 2.157870 1.088363 47 H 6.752543 4.686160 3.498511 2.163458 1.088352 48 H 5.818384 4.236233 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598179 5.684322 0.000000 20 C 3.586475 2.530804 1.466030 4.218366 0.000000 21 C 4.714136 3.015037 2.496364 3.708427 1.398899 22 C 5.964672 4.392370 3.763906 2.446754 2.417185 23 C 6.305751 5.195465 4.257320 1.427008 2.791359 24 C 5.521181 4.938351 3.753450 2.446538 2.417686 25 C 4.140548 3.761302 2.479089 3.709132 1.398285 26 C 3.835223 6.191997 5.722767 10.258216 6.734807 27 C 4.828119 7.187908 6.530274 10.534329 7.363072 28 C 6.071576 8.466905 7.874884 11.877203 8.739271 29 C 6.522922 8.911643 8.507848 12.898827 9.517891 30 C 5.829168 8.135085 7.910533 12.682276 9.047103 31 C 4.500103 6.782026 6.560212 11.426415 7.714701 32 H 7.059227 8.501357 7.732733 10.104734 8.038711 33 H 5.474121 7.182587 7.017603 11.440409 8.010763 34 H 2.470336 4.214146 3.203502 7.088254 3.802753 35 H 2.117633 4.259899 4.326775 9.774101 5.691208 36 H 3.478415 1.076108 2.207429 6.598730 2.934296 37 H 4.825380 2.718487 2.721969 4.570560 2.155809 38 H 6.851473 5.050251 4.634620 2.667538 3.396652 39 H 6.157534 5.876049 4.619403 2.667716 3.397226 40 H 3.756321 4.032641 2.677031 4.580277 2.144398 41 H 4.847960 7.102634 6.268690 9.801404 6.920512 42 H 7.580116 9.971406 9.579856 13.921142 10.586345 43 H 6.474603 8.684654 8.601616 13.555063 9.809000 44 H 3.044607 4.662523 4.599594 9.535417 5.744021 45 H 2.631764 3.929817 3.455200 7.854346 4.314541 46 H 2.745160 4.782403 4.140473 8.473103 5.014390 47 H 2.699095 4.526527 4.395810 9.382213 5.560871 48 H 3.427879 5.713627 5.374972 10.150533 6.475048 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398733 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015513 9.053853 8.999570 7.885057 6.674461 27 C 8.706628 9.618962 9.369380 8.139055 7.046774 28 C 10.083616 11.000447 10.732926 9.484256 8.412862 29 C 10.820381 11.833965 11.694227 10.505113 9.356425 30 C 10.279614 11.387056 11.407666 10.316522 9.085693 31 C 8.923627 10.050458 10.126489 9.084987 7.826013 32 H 8.965960 9.529657 9.243979 8.345936 7.705103 33 H 8.978161 10.028508 10.214734 9.380426 8.252670 34 H 5.149223 6.027607 5.844136 4.703391 3.517890 35 H 6.802470 8.064203 8.377840 7.511498 6.139668 36 H 2.909844 4.235143 5.267313 5.289046 4.294305 37 H 1.080593 2.125985 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136464 1.079650 41 H 8.286401 9.087075 8.705360 7.418615 6.423759 42 H 11.894942 12.899864 12.734360 11.525836 10.396864 43 H 10.990493 12.148147 12.253523 11.212340 9.951675 44 H 6.707947 7.877691 8.206654 7.445545 6.197715 45 H 5.310467 6.355990 6.568144 5.796722 4.630956 46 H 6.362727 7.338456 7.212611 6.061701 4.841994 47 H 6.749233 7.894683 8.044733 7.085117 5.784538 48 H 7.780698 8.868324 8.852737 7.736711 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138630 5.137638 5.712855 6.259590 6.255161 33 H 3.393913 4.307521 4.737170 4.448531 3.558011 34 H 3.181745 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938223 4.876687 4.949831 4.038914 36 H 7.234981 8.256587 9.528852 9.938512 9.113522 37 H 8.326218 9.154219 10.513578 11.135730 10.472764 38 H 10.034472 10.646411 12.028804 12.830262 12.335213 39 H 8.101059 8.172796 9.469680 10.584674 10.536129 40 H 5.845659 6.097686 7.445886 8.444727 8.270206 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433336 5.668849 6.124754 5.451763 46 H 3.360049 3.611741 4.716631 5.485264 5.324355 47 H 3.995954 4.611072 5.522619 5.912999 5.448143 48 H 2.664147 3.038885 3.795296 4.214918 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717582 0.000000 33 H 2.932040 4.152755 0.000000 34 H 4.416204 5.388318 5.246272 0.000000 35 H 2.804264 7.004584 4.399248 3.488745 0.000000 36 H 7.763658 9.348770 8.016642 5.250520 5.199778 37 H 9.098687 9.414765 9.050702 5.696768 6.828823 38 H 10.984067 10.350973 10.832869 7.057612 8.936624 39 H 9.377353 8.350222 9.752933 4.963936 8.038066 40 H 7.067283 7.169853 7.724768 2.691045 5.585018 41 H 3.358322 5.064639 5.006809 3.154353 4.414028 42 H 3.376736 6.943167 5.222300 6.904330 5.947167 43 H 2.129381 6.933877 3.785080 6.532443 4.530474 44 H 2.971963 5.153377 2.541284 3.533726 2.451190 45 H 4.130997 4.682287 3.705190 2.395459 3.255563 46 H 4.353284 7.438500 6.391982 2.552895 3.054031 47 H 4.500951 8.579687 6.691640 3.837270 2.508571 48 H 3.199573 7.595264 5.774939 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686203 2.449342 0.000000 39 H 6.304019 4.943502 4.291489 0.000000 40 H 4.768743 4.285792 4.942309 2.466012 0.000000 41 H 8.175887 8.844767 10.138222 7.348386 5.422674 42 H 10.993718 12.213735 13.900934 11.566684 9.466243 43 H 9.610333 11.099079 13.062626 11.485700 9.182431 44 H 5.522530 6.719421 8.685114 7.983156 5.777234 45 H 4.826431 5.503084 7.206563 6.318535 4.272310 46 H 5.800025 6.802155 8.358518 6.287288 3.970793 47 H 5.429706 6.936653 8.818354 7.499728 5.133057 48 H 6.718220 8.072411 9.857017 7.990488 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715567 0.000000 45 H 4.478323 7.181638 6.118503 1.767085 0.000000 46 H 3.371514 6.436930 6.187934 4.651638 4.331919 47 H 4.720213 6.816440 6.074742 4.766712 4.906405 48 H 3.315803 5.104011 4.705294 4.427655 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500938663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102417582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000032 0.000019 -0.000026 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2546 485. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 -0.000000080 0.000005685 0.000002276 2 9 0.000002962 0.000004284 0.000001986 3 9 -0.000002680 -0.000002484 -0.000001330 4 8 -0.000000754 -0.000001343 -0.000000759 5 7 0.000004757 -0.000001287 0.000000241 6 7 0.000004490 -0.000003745 -0.000000953 7 7 0.000007704 -0.000003063 -0.000000280 8 7 -0.000001566 0.000001239 0.000000392 9 7 -0.000003674 -0.000007472 -0.000003354 10 6 0.000006160 -0.000004521 -0.000001078 11 6 0.000006330 -0.000001369 0.000000361 12 6 0.000003221 0.000000711 0.000000620 13 6 -0.000000195 0.000000812 0.000000310 14 6 -0.000000940 0.000003314 0.000000951 15 6 -0.000004130 0.000003426 0.000000816 16 6 -0.000000675 0.000003121 0.000001399 17 6 -0.000000229 0.000004025 0.000001528 18 6 -0.000000947 0.000001778 0.000000398 19 6 -0.000003020 -0.000005970 -0.000002507 20 6 -0.000001677 -0.000000265 -0.000000364 21 6 -0.000000931 0.000000025 -0.000000181 22 6 -0.000001654 -0.000001832 -0.000000821 23 6 -0.000002605 -0.000004057 -0.000001858 24 6 -0.000003385 -0.000004142 -0.000002254 25 6 -0.000003039 -0.000002282 -0.000001334 26 6 0.000000222 0.000000758 0.000000406 27 6 -0.000001218 -0.000000937 -0.000000438 28 6 -0.000001526 -0.000000608 -0.000000472 29 6 0.000000027 0.000000952 0.000000377 30 6 0.000001336 0.000002755 0.000001314 31 6 0.000001296 0.000002763 0.000001089 32 1 0.000006609 -0.000006742 -0.000001801 33 1 0.000006853 0.000001049 0.000001203 34 1 -0.000001445 -0.000001290 -0.000000540 35 1 -0.000000128 0.000004748 0.000001816 36 1 0.000000100 0.000004888 0.000001896 37 1 0.000000182 0.000001479 0.000000630 38 1 -0.000000810 -0.000001736 -0.000000706 39 1 -0.000004394 -0.000005842 -0.000002811 40 1 -0.000003482 -0.000002513 -0.000001357 41 1 -0.000002322 -0.000002281 -0.000001150 42 1 -0.000000196 0.000001049 0.000000387 43 1 0.000002435 0.000004160 0.000001906 44 1 0.000004103 0.000002381 0.000001433 45 1 0.000003171 0.000000048 0.000000370 46 1 -0.000005017 0.000001766 0.000000090 47 1 -0.000004994 0.000005074 0.000001355 48 1 -0.000004244 0.000003491 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007704 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000084 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 2.18D-11 DEPred=-4.00D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00234 0.00319 0.00350 0.00684 Eigenvalues --- 0.00846 0.01136 0.01339 0.01685 0.01762 Eigenvalues --- 0.01828 0.01889 0.01944 0.02114 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02251 0.02256 0.02271 0.02276 0.02282 Eigenvalues --- 0.02297 0.02312 0.02314 0.02324 0.02564 Eigenvalues --- 0.02599 0.02656 0.03841 0.04522 0.04719 Eigenvalues --- 0.04858 0.04963 0.05367 0.05459 0.05603 Eigenvalues --- 0.05697 0.05946 0.05973 0.06567 0.06908 Eigenvalues --- 0.07554 0.08342 0.08537 0.09606 0.12748 Eigenvalues --- 0.15212 0.15531 0.15756 0.15891 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16022 0.16080 0.16148 0.16417 0.17058 Eigenvalues --- 0.19131 0.19443 0.20532 0.22054 0.22214 Eigenvalues --- 0.22803 0.22884 0.23080 0.23595 0.24005 Eigenvalues --- 0.24183 0.24592 0.24947 0.24998 0.25096 Eigenvalues --- 0.25191 0.25718 0.25855 0.26263 0.26391 Eigenvalues --- 0.29526 0.30053 0.30448 0.31324 0.32594 Eigenvalues --- 0.33664 0.34207 0.34776 0.34954 0.35007 Eigenvalues --- 0.35077 0.35143 0.35354 0.35843 0.35949 Eigenvalues --- 0.35978 0.35993 0.36031 0.36082 0.36199 Eigenvalues --- 0.36399 0.36485 0.36580 0.37079 0.38496 Eigenvalues --- 0.39092 0.40201 0.41436 0.42349 0.42908 Eigenvalues --- 0.43160 0.43812 0.46104 0.46284 0.46855 Eigenvalues --- 0.47197 0.47458 0.47612 0.47961 0.48320 Eigenvalues --- 0.48842 0.49414 0.50324 0.52291 0.52678 Eigenvalues --- 0.53501 0.53919 0.54548 0.55806 0.60159 Eigenvalues --- 0.63650 0.67345 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.46753114D-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: 0.46180 0.53820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 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0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.596548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706996 2 9 0 -1.697901 11.030887 3.033311 3 9 0 2.321192 9.169579 -0.074192 4 8 0 1.177295 8.315293 4.492411 5 7 0 1.079629 11.286692 4.980749 6 7 0 2.365465 11.070329 5.325354 7 7 0 2.158494 13.025120 4.211847 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577077 4.015020 12.028556 10 6 0 2.968281 12.140122 4.843963 11 6 0 0.977176 12.448414 4.315621 12 6 0 0.046911 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262541 7.089609 3.487107 16 6 0 -1.427919 7.895400 5.824341 17 6 0 -2.170524 7.374878 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820742 4.525156 11.313043 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209386 6.270681 10.078582 22 6 0 0.686354 5.659778 10.934056 23 6 0 1.889811 5.153194 10.432538 24 6 0 2.181382 5.264867 9.070367 25 6 0 1.275713 5.875513 8.223207 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221355 9.171552 1.995046 28 6 0 1.317750 9.627878 0.693664 29 6 0 0.424146 10.533352 0.153399 30 6 0 -0.604213 11.000354 0.960188 31 6 0 -0.697882 10.542418 2.259051 32 1 0 4.028987 12.289469 4.960043 33 1 0 0.037376 12.824341 3.946964 34 1 0 0.991750 7.853992 5.328312 35 1 0 -2.085139 8.975115 4.125327 36 1 0 -2.727348 7.232261 8.982046 37 1 0 -1.127606 6.672426 10.482504 38 1 0 0.464464 5.577848 11.987989 39 1 0 3.110697 4.872361 8.683959 40 1 0 1.494917 5.956741 7.169170 41 1 0 1.937663 8.464636 2.381738 42 1 0 0.534648 10.864783 -0.868136 43 1 0 -1.328735 11.713587 0.596328 44 1 0 -0.907559 10.831528 5.209478 45 1 0 0.199152 9.921059 6.243318 46 1 0 -0.412140 6.452171 3.721680 47 1 0 -2.178086 6.518169 3.627621 48 1 0 -1.197702 7.387435 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849584 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382607 3.401855 5.619259 3.012843 0.000000 6 N 6.202019 4.665400 5.724501 3.113803 1.348681 7 N 7.487684 4.498633 5.767305 4.819123 2.185702 8 N 2.551100 5.225484 7.390686 2.793616 4.523584 9 N 9.328367 12.568302 13.214509 9.002488 10.430055 10 C 7.364412 5.126609 5.781963 4.237988 2.077032 11 C 6.296979 3.287817 5.641595 4.141738 1.342568 12 C 3.966834 2.903772 5.893347 2.414963 1.442451 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752977 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243501 9.474281 4.990788 5.951768 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458474 12.308101 7.974151 9.425911 20 C 3.975438 7.546968 9.488403 4.770951 6.242648 21 C 4.688189 8.631980 10.857544 6.108079 7.267037 22 C 6.059616 9.846586 11.669315 6.984810 8.201140 23 C 6.749029 10.107795 11.256501 6.766953 8.246102 24 C 6.283988 9.205534 9.944309 5.592045 7.362147 25 C 4.971898 7.896536 8.988367 4.458817 6.311327 26 C 5.204123 2.363726 3.615442 2.349641 2.869866 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602983 29 C 7.740951 3.611719 2.347437 4.930927 4.929552 30 C 6.833865 2.344125 3.602732 4.781205 4.368320 31 C 5.531241 1.355772 4.055061 3.669369 3.334835 32 H 8.283915 6.171999 6.163911 4.913747 3.115238 33 H 6.208876 2.657522 5.894302 4.682781 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451370 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132795 10.547815 6.047811 6.851413 37 H 4.410464 8.649387 11.383050 6.625164 7.512167 38 H 6.753030 10.705032 12.721799 8.011580 9.059290 39 H 7.106786 9.642607 9.787472 5.758550 7.680015 40 H 4.915182 7.283294 7.966891 3.581716 5.776679 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889351 43 H 7.269940 2.557587 4.499282 5.745263 5.020518 44 H 3.696805 2.323808 6.411246 3.345481 2.051440 45 H 3.624958 3.890330 6.706617 2.569226 2.057734 46 H 4.223790 4.805379 5.409626 2.567401 5.213752 47 H 3.538338 4.576942 6.401320 3.903344 5.931481 48 H 4.648443 3.724840 4.678734 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688096 0.000000 9 N 9.807054 12.012294 7.606811 0.000000 10 C 1.318932 1.355930 6.152132 10.863070 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198286 4.419696 2.953877 9.960634 4.224019 14 C 4.643565 5.818266 2.463258 10.008172 5.715091 15 C 5.691020 6.889051 3.133079 10.287437 6.726707 16 C 4.971813 6.463476 1.301537 8.865643 6.189134 17 C 6.463539 8.097458 2.300814 7.744381 7.716029 18 C 5.740919 7.617431 1.376349 6.843734 7.045186 19 C 8.882510 11.095718 6.465055 1.159414 9.992921 20 C 6.220566 8.289060 2.455743 5.377780 7.515896 21 C 7.229084 9.254614 3.729606 4.819514 8.482284 22 C 7.971889 10.079859 4.867800 3.501348 9.181029 23 C 7.830840 10.036753 5.070825 2.586422 9.011794 24 C 6.911034 9.155723 4.228668 3.501567 8.108689 25 C 6.047415 8.245435 2.849237 4.820621 7.316379 26 C 3.621254 4.165706 4.409947 11.310339 4.258533 27 C 4.000662 4.543394 5.167415 11.524347 4.469954 28 C 4.962955 4.962430 6.510104 12.848678 5.124510 29 C 5.550332 5.068321 7.178617 13.908594 5.572766 30 C 5.280015 4.722872 6.658384 13.739973 5.398657 31 C 4.366348 4.258651 5.336320 12.503017 4.761846 32 H 2.094531 2.144697 6.883065 10.891951 1.077440 33 H 3.224362 2.147002 6.088918 12.467788 3.140536 34 H 3.497417 5.417412 1.961283 8.143396 4.744700 35 H 5.063384 5.866724 3.314893 10.914406 6.005894 36 H 7.351116 8.954522 3.340556 7.705689 8.582018 37 H 7.624913 9.511904 4.075901 5.620154 8.858055 38 H 8.841485 10.899540 5.825720 3.483165 10.018465 39 H 7.088751 9.347403 4.861796 3.484089 8.221082 40 H 5.505115 7.690779 2.492032 5.631990 6.768426 41 H 3.954431 4.918951 4.919414 10.749319 4.542457 42 H 6.461691 5.754143 8.247090 14.916444 6.338543 43 H 6.035278 5.191615 7.413518 14.629791 6.057119 44 H 3.283769 3.899717 3.763637 10.633747 4.107086 45 H 2.618471 4.195365 2.695701 8.930882 3.814513 46 H 5.622654 7.074750 2.924620 9.531933 6.711151 47 H 6.651940 7.841407 3.442839 10.486343 7.718221 48 H 5.879865 6.795545 4.132802 11.228142 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054184 4.644503 4.772222 3.903889 4.682939 18 C 6.703041 4.263522 4.238385 3.656512 4.326011 19 C 10.730362 8.835946 8.881154 8.881419 9.192110 20 C 7.544424 5.242688 5.249811 4.912712 5.438184 21 C 8.531356 6.309995 6.508864 6.131031 6.725126 22 C 9.485454 7.381143 7.567835 7.321307 7.829410 23 C 9.563985 7.548620 7.585020 7.508312 7.869310 24 C 8.698337 6.686766 6.541380 6.558235 6.809044 25 C 7.652541 5.486600 5.287190 5.200071 5.508848 26 C 3.289662 2.527683 1.516853 2.516192 3.004264 27 C 4.022750 3.635859 2.525835 3.555051 3.567979 28 C 4.603258 4.771021 3.793505 4.696190 4.572093 29 C 4.614910 5.106162 4.334264 5.072575 5.081130 30 C 3.982035 4.384012 3.832055 4.406800 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702401 4.709084 5.898169 34 H 4.704728 2.636492 1.919519 2.479500 3.009343 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918792 5.584698 5.821965 4.936893 5.688617 37 H 8.707617 6.489522 6.815483 6.306817 7.009125 38 H 10.311778 8.253926 8.534800 8.253646 8.805280 39 H 9.001714 7.130990 6.869986 7.025347 7.144835 40 H 7.110036 4.979872 4.552394 4.566397 4.737568 41 H 4.531327 3.894746 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437380 5.042179 4.676268 5.095393 5.453637 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427008 2.791360 24 C 5.521181 4.938354 3.753451 2.446538 2.417687 25 C 4.140547 3.761305 2.479090 3.709132 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828118 7.187910 6.530275 10.534330 7.363073 28 C 6.071575 8.466907 7.874885 11.877204 8.739273 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829169 8.135091 7.910536 12.682276 9.047105 31 C 4.500106 6.782034 6.560216 11.426414 7.714703 32 H 7.059226 8.501374 7.732734 10.104703 8.038703 33 H 5.474129 7.182615 7.017616 11.440398 8.010768 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801405 6.920513 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684662 8.601620 13.555061 9.809002 44 H 3.044615 4.662546 4.599604 9.535412 5.744026 45 H 2.631767 3.929838 3.455209 7.854338 4.314543 46 H 2.745160 4.782395 4.140475 8.473117 5.014395 47 H 2.699092 4.526510 4.395804 9.382223 5.560871 48 H 3.427878 5.713619 5.374972 10.150544 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053866 8.999571 7.885043 6.674445 27 C 8.706643 9.618975 9.369382 8.139042 7.046760 28 C 10.083630 11.000459 10.732927 9.484244 8.412849 29 C 10.820396 11.833978 11.694228 10.505100 9.356411 30 C 10.279630 11.387070 11.407666 10.316509 9.085679 31 C 8.923644 10.050472 10.126489 9.084972 7.825998 32 H 8.965994 9.529681 9.243954 8.345863 7.705036 33 H 8.978201 10.028539 10.214728 9.380387 8.252632 34 H 5.149240 6.027621 5.844138 4.703378 3.517873 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705362 7.418604 6.423745 42 H 11.894956 12.899877 12.734361 11.525824 10.396851 43 H 10.990510 12.148161 12.253523 11.212326 9.951661 44 H 6.707977 7.877713 8.206651 7.445518 6.197688 45 H 5.310501 6.356014 6.568138 5.796686 4.630917 46 H 6.362723 7.338456 7.212623 6.061724 4.842017 47 H 6.749217 7.894672 8.044740 7.085140 5.784562 48 H 7.780696 8.868325 8.852746 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138636 5.137647 5.712868 6.259605 6.255174 33 H 3.393906 4.307512 4.737160 4.448523 3.558004 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256590 9.528855 9.938517 9.113530 37 H 8.326248 9.154245 10.513603 11.135757 10.472794 38 H 10.034493 10.646431 12.028824 12.830283 12.335235 39 H 8.101033 8.172772 9.469657 10.584650 10.536104 40 H 5.845627 6.097656 7.445859 8.444700 8.270177 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360044 3.611731 4.716621 5.485256 5.324349 47 H 3.995953 4.611067 5.522613 5.912995 5.448142 48 H 2.664145 3.038881 3.795291 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717590 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416203 5.388310 5.246267 0.000000 35 H 2.804265 7.004586 4.399252 3.488744 0.000000 36 H 7.763667 9.348793 8.016676 5.250526 5.199778 37 H 9.098719 9.414839 9.050775 5.696795 6.828832 38 H 10.984090 10.351024 10.832919 7.057631 8.936629 39 H 9.377326 8.350107 9.752866 4.963912 8.038061 40 H 7.067253 7.169741 7.724698 2.691003 5.585012 41 H 3.358322 5.064646 5.006800 3.154352 4.414026 42 H 3.376736 6.943185 5.222292 6.904329 5.947167 43 H 2.129381 6.933891 3.785076 6.532442 4.530476 44 H 2.971963 5.153377 2.541288 3.533727 2.451193 45 H 4.130997 4.682285 3.705193 2.395458 3.255561 46 H 4.353280 7.438494 6.391976 2.552895 3.054031 47 H 4.500951 8.579686 6.691640 3.837269 2.508572 48 H 3.199571 7.595267 5.774935 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844790 10.138240 7.348363 5.422644 42 H 10.993721 12.213762 13.900955 11.566661 9.466217 43 H 9.610342 11.099110 13.062649 11.485674 9.182404 44 H 5.522556 6.719477 8.685149 7.983112 5.777183 45 H 4.826456 5.503145 7.206603 6.318479 4.272240 46 H 5.800016 6.802143 8.358513 6.287319 3.970831 47 H 5.429686 6.936623 8.818335 7.499764 5.133101 48 H 6.718209 8.072403 9.857014 7.990511 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371503 6.436921 6.187929 4.651640 4.331919 47 H 4.720206 6.816436 6.074743 4.766715 4.906403 48 H 3.315799 5.104005 4.705291 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497474762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098953751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000023 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000068 0.000005725 0.000002183 2 9 0.000002899 0.000004304 0.000002016 3 9 -0.000002757 -0.000002431 -0.000001275 4 8 -0.000001075 -0.000001348 -0.000000643 5 7 0.000004778 -0.000001150 0.000000032 6 7 0.000004683 -0.000003772 -0.000000862 7 7 0.000007284 -0.000003066 -0.000000321 8 7 -0.000001500 0.000001243 0.000000436 9 7 -0.000003631 -0.000007482 -0.000003311 10 6 0.000006268 -0.000004815 -0.000001018 11 6 0.000006411 -0.000000910 0.000000406 12 6 0.000003111 0.000000554 0.000000611 13 6 0.000000287 0.000000798 0.000000325 14 6 -0.000001135 0.000003184 0.000001076 15 6 -0.000004055 0.000003375 0.000000800 16 6 -0.000000904 0.000003190 0.000001111 17 6 -0.000000140 0.000004012 0.000001530 18 6 -0.000001057 0.000001696 0.000000525 19 6 -0.000003161 -0.000005939 -0.000002625 20 6 -0.000001672 -0.000000211 -0.000000327 21 6 -0.000000841 -0.000000023 -0.000000172 22 6 -0.000001429 -0.000001852 -0.000000878 23 6 -0.000002723 -0.000003965 -0.000001895 24 6 -0.000003452 -0.000004215 -0.000002115 25 6 -0.000002970 -0.000002352 -0.000001233 26 6 0.000000156 0.000000859 0.000000331 27 6 -0.000001297 -0.000000850 -0.000000473 28 6 -0.000001367 -0.000000745 -0.000000452 29 6 -0.000000069 0.000001019 0.000000389 30 6 0.000001363 0.000002747 0.000001230 31 6 0.000001472 0.000002605 0.000001191 32 1 0.000006627 -0.000006712 -0.000001791 33 1 0.000006926 0.000000876 0.000001203 34 1 -0.000001330 -0.000001181 -0.000000625 35 1 -0.000000126 0.000004775 0.000001831 36 1 0.000000117 0.000004869 0.000001899 37 1 0.000000162 0.000001576 0.000000634 38 1 -0.000000780 -0.000001706 -0.000000752 39 1 -0.000004441 -0.000005863 -0.000002799 40 1 -0.000003520 -0.000002536 -0.000001399 41 1 -0.000002310 -0.000002271 -0.000001159 42 1 -0.000000191 0.000001052 0.000000383 43 1 0.000002422 0.000004169 0.000001900 44 1 0.000004103 0.000002348 0.000001407 45 1 0.000003144 0.000000076 0.000000412 46 1 -0.000005073 0.000001776 0.000000069 47 1 -0.000005019 0.000005057 0.000001347 48 1 -0.000004255 0.000003512 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000021 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -4.41D-11 DEPred=-4.60D-11 R= 9.60D-01 Trust test= 9.60D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00236 0.00287 0.00342 0.00691 Eigenvalues --- 0.00845 0.01133 0.01335 0.01685 0.01760 Eigenvalues --- 0.01829 0.01888 0.01945 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02235 0.02242 Eigenvalues --- 0.02250 0.02256 0.02271 0.02274 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02324 0.02559 Eigenvalues --- 0.02592 0.02658 0.03818 0.04519 0.04715 Eigenvalues --- 0.04852 0.04978 0.05381 0.05456 0.05602 Eigenvalues --- 0.05696 0.05956 0.05987 0.06549 0.06910 Eigenvalues --- 0.07518 0.08296 0.08520 0.09607 0.12738 Eigenvalues --- 0.15151 0.15539 0.15745 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16017 0.16079 0.16149 0.16407 0.17059 Eigenvalues --- 0.19144 0.19418 0.20638 0.22056 0.22251 Eigenvalues --- 0.22776 0.22907 0.23083 0.23594 0.24023 Eigenvalues --- 0.24221 0.24612 0.24946 0.24996 0.25112 Eigenvalues --- 0.25193 0.25744 0.25832 0.26271 0.26378 Eigenvalues --- 0.29499 0.30039 0.30430 0.31325 0.32586 Eigenvalues --- 0.33647 0.34199 0.34775 0.34952 0.35004 Eigenvalues --- 0.35072 0.35132 0.35349 0.35842 0.35949 Eigenvalues --- 0.35980 0.35993 0.36031 0.36081 0.36191 Eigenvalues --- 0.36403 0.36485 0.36594 0.37111 0.38528 Eigenvalues --- 0.39127 0.40169 0.41381 0.42352 0.42916 Eigenvalues --- 0.43176 0.43796 0.46107 0.46291 0.46841 Eigenvalues --- 0.47149 0.47433 0.47613 0.47976 0.48311 Eigenvalues --- 0.48843 0.49378 0.50321 0.52289 0.52702 Eigenvalues --- 0.53492 0.53904 0.54519 0.55865 0.60181 Eigenvalues --- 0.63659 0.67425 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.83947042D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04203194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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=-1.162833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103221 6.706995 2 9 0 -1.697900 11.030885 3.033313 3 9 0 2.321195 9.169584 -0.074192 4 8 0 1.177297 8.315290 4.492410 5 7 0 1.079626 11.286692 4.980748 6 7 0 2.365465 11.070330 5.325344 7 7 0 2.158483 13.025127 4.211849 8 7 0 -0.480522 7.326297 6.511773 9 7 0 3.577073 4.015017 12.028558 10 6 0 2.968276 12.140127 4.843954 11 6 0 0.977166 12.448418 4.315627 12 6 0 0.046912 10.313810 5.240874 13 6 0 0.063480 9.133608 4.239532 14 6 0 -1.258143 8.319279 4.395898 15 6 0 -1.262538 7.089607 3.487106 16 6 0 -1.427917 7.895398 5.824340 17 6 0 -2.170522 7.374880 8.072312 18 6 0 -0.877208 7.027842 7.795479 19 6 0 2.820739 4.525153 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209382 6.270692 10.078584 22 6 0 0.686358 5.659788 10.934058 23 6 0 1.889809 5.153192 10.432539 24 6 0 2.181375 5.264854 9.070366 25 6 0 1.275708 5.875500 8.223206 26 6 0 0.192787 9.629638 2.811921 27 6 0 1.221358 9.171553 1.995046 28 6 0 1.317752 9.627882 0.693665 29 6 0 0.424148 10.533355 0.153401 30 6 0 -0.604211 11.000356 0.960190 31 6 0 -0.697880 10.542418 2.259053 32 1 0 4.028983 12.289476 4.960029 33 1 0 0.037364 12.824344 3.946979 34 1 0 0.991753 7.853989 5.328311 35 1 0 -2.085137 8.975112 4.125325 36 1 0 -2.727347 7.232265 8.982046 37 1 0 -1.127597 6.672447 10.482507 38 1 0 0.464472 5.577868 11.987993 39 1 0 3.110686 4.872338 8.683957 40 1 0 1.494908 5.956720 7.169167 41 1 0 1.937666 8.464637 2.381737 42 1 0 0.534650 10.864788 -0.868133 43 1 0 -1.328733 11.713589 0.596331 44 1 0 -0.907559 10.831523 5.209481 45 1 0 0.199157 9.921056 6.243318 46 1 0 -0.412137 6.452168 3.721680 47 1 0 -2.178083 6.518167 3.627618 48 1 0 -1.197697 7.387432 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849580 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382603 3.401851 5.619257 3.012846 0.000000 6 N 6.202020 4.665393 5.724489 3.113803 1.348681 7 N 7.487678 4.498626 5.767308 4.819129 2.185702 8 N 2.551100 5.225482 7.390687 2.793617 4.523586 9 N 9.328366 12.568301 13.214513 9.002489 10.430059 10 C 7.364410 5.126601 5.781955 4.237991 2.077032 11 C 6.296971 3.287812 5.641602 4.141744 1.342568 12 C 3.966831 2.903771 5.893347 2.414963 1.442451 13 C 3.993446 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752979 3.991133 5.463725 2.909593 5.033113 16 C 1.731159 4.206424 7.104370 2.955924 4.301197 17 C 1.711866 6.243497 9.474282 4.990788 5.951765 18 C 2.538383 6.275039 8.760626 4.097411 5.467149 19 C 8.171579 11.458473 12.308104 7.974152 9.425915 20 C 3.975438 7.546966 9.488405 4.770952 6.242649 21 C 4.688189 8.631973 10.857543 6.108076 7.267031 22 C 6.059615 9.846580 11.669316 6.984808 8.201135 23 C 6.749029 10.107793 11.256504 6.766954 8.246105 24 C 6.283987 9.205536 9.944315 5.592049 7.362158 25 C 4.971897 7.896539 8.988372 4.458822 6.311337 26 C 5.204121 2.363726 3.615442 2.349641 2.869864 27 C 6.352220 3.613472 2.343372 2.640446 3.661737 28 C 7.503064 4.066513 1.344076 4.021578 4.602981 29 C 7.740949 3.611719 2.347437 4.930927 4.929548 30 C 6.833862 2.344125 3.602732 4.781205 4.368315 31 C 5.531238 1.355772 4.055061 3.669369 3.334831 32 H 8.283915 6.171990 6.163898 4.913749 3.115238 33 H 6.208864 2.657521 5.894317 4.682789 2.125880 34 H 4.138689 4.753306 5.717101 0.972602 3.451373 35 H 2.844896 2.359798 6.090117 3.348669 4.011343 36 H 2.442362 7.132791 10.547816 6.047811 6.851409 37 H 4.410463 8.649377 11.383046 6.625159 7.512153 38 H 6.753030 10.705024 12.721798 8.011577 9.059281 39 H 7.106785 9.642612 9.787480 5.758557 7.680032 40 H 4.915182 7.283300 7.966899 3.581726 5.776698 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889347 43 H 7.269937 2.557587 4.499282 5.745264 5.020513 44 H 3.696796 2.323810 6.411248 3.345480 2.051440 45 H 3.624958 3.890331 6.706615 2.569225 2.057735 46 H 4.223791 4.805381 5.409630 2.567401 5.213754 47 H 3.538342 4.576943 6.401321 3.903344 5.931481 48 H 4.648445 3.724842 4.678735 3.271872 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688098 0.000000 9 N 9.807065 12.012303 7.606811 0.000000 10 C 1.318932 1.355930 6.152137 10.863084 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289165 9.910070 3.468047 13 C 3.198283 4.419698 2.953877 9.960634 4.224018 14 C 4.643564 5.818265 2.463257 10.008172 5.715090 15 C 5.691018 6.889052 3.133079 10.287436 6.726707 16 C 4.971815 6.463476 1.301537 8.865642 6.189136 17 C 6.463542 8.097453 2.300814 7.744380 7.716030 18 C 5.740924 7.617431 1.376349 6.843734 7.045190 19 C 8.882521 11.095726 6.465055 1.159414 9.992934 20 C 6.220573 8.289062 2.455743 5.377780 7.515903 21 C 7.229084 9.254607 3.729605 4.819514 8.482283 22 C 7.971891 10.079855 4.867799 3.501348 9.181030 23 C 7.830850 10.036759 5.070824 2.586422 9.011805 24 C 6.911052 9.155739 4.228669 3.501567 8.108709 25 C 6.047432 8.245450 2.849238 4.820622 7.316398 26 C 3.621246 4.165706 4.409947 11.310340 4.258527 27 C 4.000652 4.543397 5.167416 11.524350 4.469948 28 C 4.962943 4.962431 6.510105 12.848681 5.124501 29 C 5.550319 5.068318 7.178617 13.908596 5.572754 30 C 5.280004 4.722866 6.658384 13.739974 5.398645 31 C 4.366339 4.258646 5.336320 12.503017 4.761837 32 H 2.094531 2.144697 6.883072 10.891970 1.077440 33 H 3.224362 2.147002 6.088916 12.467788 3.140536 34 H 3.497420 5.417418 1.961284 8.143397 4.744705 35 H 5.063382 5.866721 3.314893 10.914406 6.005891 36 H 7.351119 8.954516 3.340556 7.705688 8.582018 37 H 7.624906 9.511888 4.075899 5.620154 8.858046 38 H 8.841483 10.899530 5.825719 3.483165 10.018462 39 H 7.088775 9.347428 4.861797 3.484089 8.221110 40 H 5.505140 7.690803 2.492033 5.631990 6.768453 41 H 3.954423 4.918957 4.919415 10.749323 4.542455 42 H 6.461678 5.754139 8.247091 14.916446 6.338531 43 H 6.035267 5.191607 7.413518 14.629791 6.057106 44 H 3.283770 3.899716 3.763633 10.633743 4.107086 45 H 2.618473 4.195364 2.695701 8.930880 3.814514 46 H 5.622653 7.074754 2.924619 9.531932 6.711153 47 H 6.651939 7.841407 3.442839 10.486343 7.718220 48 H 5.879861 6.795546 4.132801 11.228141 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866820 3.896902 2.549982 1.529058 0.000000 16 C 5.365690 2.892105 2.503806 1.499649 2.477764 17 C 7.054177 4.644499 4.772221 3.903889 4.682940 18 C 6.703038 4.263519 4.238384 3.656511 4.326011 19 C 10.730365 8.835945 8.881155 8.881419 9.192110 20 C 7.544423 5.242685 5.249810 4.912711 5.438184 21 C 8.531346 6.309986 6.508860 6.131030 6.725127 22 C 9.485446 7.381136 7.567832 7.321306 7.829411 23 C 9.563987 7.548618 7.585019 7.508312 7.869310 24 C 8.698347 6.686771 6.541383 6.558236 6.809042 25 C 7.652551 5.486605 5.287193 5.200071 5.508846 26 C 3.289666 2.527683 1.516852 2.516192 3.004265 27 C 4.022756 3.635859 2.525835 3.555051 3.567980 28 C 4.603263 4.771021 3.793505 4.696191 4.572095 29 C 4.614913 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118967 6.635842 7.563619 33 H 1.077243 2.824365 3.702405 4.709085 5.898173 34 H 4.704733 2.636492 1.919519 2.479500 3.009342 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918783 5.584694 5.821963 4.936893 5.688619 37 H 8.707598 6.489508 6.815476 6.306815 7.009127 38 H 10.311765 8.253916 8.534795 8.253645 8.805282 39 H 9.001732 7.130999 6.869992 7.025348 7.144832 40 H 7.110055 4.979884 4.552402 4.566399 4.737563 41 H 4.531335 3.894746 2.722406 3.780366 3.654293 42 H 5.438298 6.153164 5.413616 6.115860 6.037383 43 H 4.437377 5.042178 4.676268 5.095393 5.453639 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272438 1.087350 2.157230 2.846467 4.213118 46 H 6.183684 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818383 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828118 7.187910 6.530276 10.534332 7.363074 28 C 6.071576 8.466907 7.874885 11.877206 8.739274 29 C 6.522922 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135089 7.910535 12.682276 9.047105 31 C 4.500105 6.782032 6.560215 11.426414 7.714702 32 H 7.059229 8.501378 7.732741 10.104721 8.038713 33 H 5.474125 7.182604 7.017609 11.440397 8.010763 34 H 2.470337 4.214151 3.203506 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718482 2.721970 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032645 2.677032 4.580277 2.144399 41 H 4.847958 7.102635 6.268692 9.801408 6.920515 42 H 7.580115 9.971408 9.579858 13.921145 10.586347 43 H 6.474604 8.684659 8.601619 13.555061 9.809001 44 H 3.044610 4.662537 4.599597 9.535407 5.744020 45 H 2.631768 3.929836 3.455207 7.854336 4.314540 46 H 2.745160 4.782396 4.140474 8.473116 5.014395 47 H 2.699093 4.526513 4.395806 9.382223 5.560872 48 H 3.427879 5.713620 5.374972 10.150543 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999571 7.885047 6.674450 27 C 8.706641 9.618974 9.369383 8.139047 7.046765 28 C 10.083628 11.000458 10.732929 9.484249 8.412854 29 C 10.820393 11.833976 11.694229 10.505104 9.356416 30 C 10.279626 11.387066 11.407666 10.316512 9.085683 31 C 8.923639 10.050468 10.126489 9.084976 7.826001 32 H 8.965997 9.529687 9.243970 8.345888 7.705059 33 H 8.978186 10.028527 10.214726 9.380393 8.252639 34 H 5.149238 6.027619 5.844139 4.703382 3.517878 35 H 6.802472 8.064205 8.377841 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087087 8.705365 7.418609 6.423751 42 H 11.894953 12.899875 12.734362 11.525829 10.396855 43 H 10.990505 12.148157 12.253523 11.212329 9.951664 44 H 6.707965 7.877702 8.206646 7.445519 6.197689 45 H 5.310492 6.356006 6.568135 5.796689 4.630922 46 H 6.362725 7.338457 7.212622 6.061721 4.842014 47 H 6.749221 7.894676 8.044741 7.085137 5.784558 48 H 7.780697 8.868326 8.852746 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138628 5.137638 5.712855 6.259589 6.255160 33 H 3.393915 4.307524 4.737174 4.448535 3.558013 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038914 36 H 7.234986 8.256590 9.528854 9.938516 9.113527 37 H 8.326241 9.154240 10.513599 11.135751 10.472786 38 H 10.034489 10.646429 12.028821 12.830279 12.335230 39 H 8.101040 8.172780 9.469665 10.584658 10.536110 40 H 5.845635 6.097664 7.445867 8.444708 8.270185 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360046 3.611734 4.716625 5.485260 5.324352 47 H 3.995953 4.611068 5.522615 5.912997 5.448143 48 H 2.664146 3.038882 3.795292 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717579 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388315 5.246272 0.000000 35 H 2.804265 7.004583 4.399250 3.488745 0.000000 36 H 7.763665 9.348796 8.016663 5.250526 5.199778 37 H 9.098710 9.414834 9.050752 5.696791 6.828829 38 H 10.984084 10.351024 10.832902 7.057629 8.936628 39 H 9.377333 8.350140 9.752880 4.963918 8.038062 40 H 7.067260 7.169772 7.724714 2.691012 5.585014 41 H 3.358322 5.064640 5.006813 3.154352 4.414026 42 H 3.376736 6.943167 5.222304 6.904330 5.947166 43 H 2.129381 6.933875 3.785081 6.532442 4.530475 44 H 2.971965 5.153377 2.541285 3.533725 2.451192 45 H 4.130997 4.682287 3.705190 2.395457 3.255564 46 H 4.353283 7.438495 6.391982 2.552894 3.054031 47 H 4.500952 8.579685 6.691642 3.837269 2.508572 48 H 3.199573 7.595262 5.774941 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844787 10.138239 7.348371 5.422653 42 H 10.993720 12.213756 13.900951 11.566669 9.466225 43 H 9.610339 11.099101 13.062642 11.485680 9.182411 44 H 5.522547 6.719459 8.685136 7.983117 5.777190 45 H 4.826453 5.503132 7.206592 6.318486 4.272251 46 H 5.800017 6.802146 8.358515 6.287315 3.970825 47 H 5.429689 6.936629 8.818340 7.499759 5.133093 48 H 6.718211 8.072405 9.857016 7.990508 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436925 6.187932 4.651638 4.331919 47 H 4.720207 6.816437 6.074744 4.766714 4.906405 48 H 3.315799 5.104008 4.705294 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498550499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100029457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000007 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2400 2138. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 0.000005674 0.000002258 2 9 0.000002917 0.000004287 0.000002013 3 9 -0.000002759 -0.000002434 -0.000001269 4 8 -0.000001031 -0.000001350 -0.000000664 5 7 0.000004704 -0.000001379 0.000000170 6 7 0.000004544 -0.000003674 -0.000000904 7 7 0.000007587 -0.000003097 -0.000000279 8 7 -0.000001432 0.000001308 0.000000196 9 7 -0.000003682 -0.000007439 -0.000003366 10 6 0.000006213 -0.000004628 -0.000001113 11 6 0.000006496 -0.000001010 0.000000429 12 6 0.000003206 0.000000633 0.000000616 13 6 0.000000145 0.000000768 0.000000338 14 6 -0.000001119 0.000003196 0.000001079 15 6 -0.000004066 0.000003402 0.000000819 16 6 -0.000000876 0.000003188 0.000001128 17 6 -0.000000352 0.000004072 0.000001553 18 6 -0.000001138 0.000001732 0.000000537 19 6 -0.000003119 -0.000005973 -0.000002582 20 6 -0.000001605 -0.000000271 -0.000000261 21 6 -0.000000898 -0.000000024 -0.000000093 22 6 -0.000001466 -0.000001868 -0.000000865 23 6 -0.000002671 -0.000003994 -0.000001884 24 6 -0.000003408 -0.000004209 -0.000002101 25 6 -0.000002916 -0.000002346 -0.000001301 26 6 0.000000166 0.000000836 0.000000370 27 6 -0.000001267 -0.000000875 -0.000000489 28 6 -0.000001356 -0.000000737 -0.000000491 29 6 -0.000000074 0.000001018 0.000000401 30 6 0.000001354 0.000002750 0.000001241 31 6 0.000001413 0.000002663 0.000001168 32 1 0.000006578 -0.000006730 -0.000001795 33 1 0.000006820 0.000000928 0.000001157 34 1 -0.000001341 -0.000001203 -0.000000605 35 1 -0.000000107 0.000004761 0.000001829 36 1 0.000000131 0.000004868 0.000001883 37 1 0.000000171 0.000001551 0.000000623 38 1 -0.000000788 -0.000001721 -0.000000741 39 1 -0.000004431 -0.000005848 -0.000002797 40 1 -0.000003517 -0.000002516 -0.000001401 41 1 -0.000002302 -0.000002281 -0.000001152 42 1 -0.000000189 0.000001050 0.000000380 43 1 0.000002432 0.000004163 0.000001904 44 1 0.000004090 0.000002357 0.000001412 45 1 0.000003136 0.000000067 0.000000407 46 1 -0.000005065 0.000001767 0.000000068 47 1 -0.000005010 0.000005061 0.000001345 48 1 -0.000004254 0.000003509 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007587 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000032 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 4.55D-13 DEPred=-1.16D-12 R=-3.91D-01 Trust test=-3.91D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00233 0.00307 0.00343 0.00685 Eigenvalues --- 0.00844 0.01132 0.01327 0.01685 0.01761 Eigenvalues --- 0.01828 0.01887 0.01945 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02243 Eigenvalues --- 0.02251 0.02256 0.02271 0.02274 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02563 Eigenvalues --- 0.02598 0.02657 0.03834 0.04521 0.04717 Eigenvalues --- 0.04855 0.04972 0.05372 0.05456 0.05603 Eigenvalues --- 0.05697 0.05954 0.05976 0.06562 0.06914 Eigenvalues --- 0.07532 0.08319 0.08519 0.09608 0.12749 Eigenvalues --- 0.15194 0.15544 0.15756 0.15892 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16019 0.16080 0.16148 0.16424 0.17070 Eigenvalues --- 0.19143 0.19432 0.20594 0.22056 0.22223 Eigenvalues --- 0.22798 0.22884 0.23093 0.23595 0.24009 Eigenvalues --- 0.24192 0.24602 0.24948 0.24998 0.25100 Eigenvalues --- 0.25192 0.25728 0.25847 0.26295 0.26391 Eigenvalues --- 0.29532 0.30041 0.30432 0.31340 0.32598 Eigenvalues --- 0.33656 0.34172 0.34777 0.34954 0.35005 Eigenvalues --- 0.35075 0.35140 0.35356 0.35843 0.35949 Eigenvalues --- 0.35980 0.35994 0.36031 0.36084 0.36195 Eigenvalues --- 0.36401 0.36485 0.36584 0.37098 0.38503 Eigenvalues --- 0.39103 0.40182 0.41411 0.42347 0.42915 Eigenvalues --- 0.43168 0.43804 0.46106 0.46286 0.46850 Eigenvalues --- 0.47181 0.47445 0.47613 0.47961 0.48323 Eigenvalues --- 0.48842 0.49418 0.50330 0.52270 0.52711 Eigenvalues --- 0.53496 0.53889 0.54535 0.55823 0.60162 Eigenvalues --- 0.63638 0.67370 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.00028707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95360041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.318409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103203 6.706991 2 9 0 -1.697895 11.030896 3.033319 3 9 0 2.321178 9.169570 -0.074200 4 8 0 1.177292 8.315286 4.492406 5 7 0 1.079640 11.286686 4.980746 6 7 0 2.365478 11.070316 5.325344 7 7 0 2.158511 13.025111 4.211843 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577083 4.015041 12.028566 10 6 0 2.968297 12.140107 4.843951 11 6 0 0.977190 12.448410 4.315622 12 6 0 0.046919 10.313811 5.240874 13 6 0 0.063478 9.133609 4.239532 14 6 0 -1.258148 8.319287 4.395901 15 6 0 -1.262552 7.089616 3.487107 16 6 0 -1.427920 7.895402 5.824343 17 6 0 -2.170532 7.374861 8.072307 18 6 0 -0.877212 7.027838 7.795479 19 6 0 2.820746 4.525172 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209404 6.270651 10.078577 22 6 0 0.686338 5.659753 10.934053 23 6 0 1.889813 5.153205 10.432544 24 6 0 2.181399 5.264907 9.070378 25 6 0 1.275729 5.875547 8.223217 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221348 9.171547 1.995042 28 6 0 1.317740 9.627874 0.693660 29 6 0 0.424139 10.533353 0.153399 30 6 0 -0.604215 11.000359 0.960192 31 6 0 -0.697881 10.542423 2.259055 32 1 0 4.029004 12.289448 4.960026 33 1 0 0.037390 12.824343 3.946972 34 1 0 0.991749 7.853988 5.328309 35 1 0 -2.085139 8.975124 4.125333 36 1 0 -2.727359 7.232236 8.982038 37 1 0 -1.127639 6.672368 10.482495 38 1 0 0.464435 5.577800 11.987982 39 1 0 3.110729 4.872429 8.683976 40 1 0 1.494946 5.956798 7.169184 41 1 0 1.937654 8.464628 2.381731 42 1 0 0.534639 10.864784 -0.868136 43 1 0 -1.328734 11.713596 0.596334 44 1 0 -0.907548 10.831531 5.209482 45 1 0 0.199162 9.921057 6.243318 46 1 0 -0.412151 6.452175 3.721674 47 1 0 -2.178098 6.518179 3.627623 48 1 0 -1.197716 7.387444 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382627 3.401854 5.619259 3.012844 0.000000 6 N 6.202039 4.665397 5.724497 3.113801 1.348681 7 N 7.487705 4.498631 5.767306 4.819123 2.185702 8 N 2.551100 5.225481 7.390686 2.793616 4.523579 9 N 9.328367 12.568297 13.214515 9.002489 10.430043 10 C 7.364433 5.126606 5.781960 4.237987 2.077032 11 C 6.296999 3.287815 5.641598 4.141739 1.342568 12 C 3.966853 2.903771 5.893348 2.414963 1.442451 13 C 3.993454 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752967 3.991132 5.463720 2.909593 5.033112 16 C 1.731160 4.206427 7.104368 2.955924 4.301200 17 C 1.711866 6.243508 9.474282 4.990793 5.951785 18 C 2.538383 6.275043 8.760626 4.097414 5.467155 19 C 8.171580 11.458470 12.308106 7.974152 9.425901 20 C 3.975438 7.546967 9.488406 4.770954 6.242647 21 C 4.688189 8.631988 10.857553 6.108090 7.267058 22 C 6.059615 9.846591 11.669326 6.984820 8.201154 23 C 6.749030 10.107791 11.256506 6.766955 8.246094 24 C 6.283989 9.205522 9.944307 5.592037 7.362118 25 C 4.971899 7.896525 8.988363 4.458807 6.311298 26 C 5.204128 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602983 29 C 7.740953 3.611719 2.347437 4.930927 4.929551 30 C 6.833869 2.344125 3.602732 4.781205 4.368319 31 C 5.531247 1.355772 4.055061 3.669369 3.334834 32 H 8.283936 6.171996 6.163906 4.913745 3.115238 33 H 6.208895 2.657524 5.894309 4.682784 2.125880 34 H 4.138694 4.753305 5.717100 0.972602 3.451367 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132803 10.547817 6.047817 6.851434 37 H 4.410463 8.649404 11.383064 6.625183 7.512207 38 H 6.753029 10.705042 12.721813 8.011595 9.059316 39 H 7.106787 9.642588 9.787464 5.758533 7.679969 40 H 4.915185 7.283275 7.966879 3.581691 5.776629 41 H 6.501270 4.497501 2.583724 2.248422 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889351 43 H 7.269945 2.557587 4.499282 5.745263 5.020517 44 H 3.696825 2.323808 6.411247 3.345481 2.051440 45 H 3.624980 3.890330 6.706617 2.569227 2.057735 46 H 4.223780 4.805378 5.409620 2.567400 5.213752 47 H 3.538320 4.576943 6.401316 3.903343 5.931481 48 H 4.648433 3.724838 4.678732 3.271875 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688091 0.000000 9 N 9.807042 12.012280 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863057 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289161 9.910062 3.468047 13 C 3.198284 4.419696 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715090 15 C 5.691018 6.889050 3.133086 10.287449 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189137 17 C 6.463558 8.097476 2.300814 7.744381 7.716049 18 C 5.740926 7.617437 1.376349 6.843735 7.045193 19 C 8.882501 11.095705 6.465057 1.159414 9.992910 20 C 6.220568 8.289060 2.455743 5.377781 7.515898 21 C 7.229110 9.254638 3.729608 4.819514 8.482311 22 C 7.971909 10.079876 4.867801 3.501348 9.181049 23 C 7.830834 10.036744 5.070826 2.586423 9.011786 24 C 6.911001 9.155689 4.228668 3.501567 8.108654 25 C 6.047383 8.245404 2.849236 4.820622 7.316346 26 C 3.621250 4.165705 4.409946 11.310338 4.258530 27 C 4.000658 4.543394 5.167415 11.524350 4.469951 28 C 4.962951 4.962430 6.510104 12.848681 5.124506 29 C 5.550328 5.068320 7.178616 13.908595 5.572762 30 C 5.280011 4.722870 6.658383 13.739972 5.398653 31 C 4.366345 4.258649 5.336319 12.503015 4.761843 32 H 2.094531 2.144697 6.883061 10.891937 1.077440 33 H 3.224362 2.147002 6.088914 12.467774 3.140536 34 H 3.497413 5.417410 1.961282 8.143397 4.744698 35 H 5.063383 5.866723 3.314892 10.914407 6.005893 36 H 7.351140 8.954546 3.340556 7.705691 8.582043 37 H 7.624960 9.511950 4.075904 5.620153 8.858105 38 H 8.841518 10.899572 5.825722 3.483165 10.018501 39 H 7.088696 9.347348 4.861795 3.484090 8.221023 40 H 5.505056 7.690724 2.492030 5.631990 6.768366 41 H 3.954428 4.918952 4.919414 10.749324 4.542456 42 H 6.461687 5.754142 8.247090 14.916446 6.338539 43 H 6.035275 5.191613 7.413517 14.629788 6.057114 44 H 3.283769 3.899717 3.763632 10.633737 4.107086 45 H 2.618472 4.195365 2.695695 8.930871 3.814514 46 H 5.622651 7.074748 2.924629 9.531949 6.711148 47 H 6.651939 7.841406 3.442845 10.486356 7.718219 48 H 5.879863 6.795544 4.132807 11.228156 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866818 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503807 1.499649 2.477763 17 C 7.054200 4.644517 4.772228 3.903889 4.682933 18 C 6.703045 4.263526 4.238388 3.656512 4.326012 19 C 10.730350 8.835938 8.881153 8.881421 9.192122 20 C 7.544423 5.242687 5.249811 4.912713 5.438189 21 C 8.531375 6.310010 6.508874 6.131034 6.725125 22 C 9.485468 7.381153 7.567843 7.321310 7.829412 23 C 9.563976 7.548613 7.585019 7.508315 7.869320 24 C 8.698307 6.686744 6.541370 6.558236 6.809059 25 C 7.652512 5.486577 5.287179 5.200071 5.508863 26 C 3.289663 2.527683 1.516853 2.516191 3.004262 27 C 4.022752 3.635860 2.525835 3.555049 3.567976 28 C 4.603260 4.771021 3.793505 4.696189 4.572090 29 C 4.614912 5.106162 4.334264 5.072574 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118967 6.635842 7.563617 33 H 1.077243 2.824366 3.702403 4.709086 5.898171 34 H 4.704727 2.636490 1.919518 2.479501 3.009346 35 H 4.634413 2.753578 2.157479 1.089607 2.153862 36 H 7.918813 5.584715 5.821971 4.936893 5.688609 37 H 8.707657 6.489552 6.815501 6.306821 7.009119 38 H 10.311804 8.253944 8.534812 8.253649 8.805280 39 H 9.001666 7.130956 6.869969 7.025347 7.144855 40 H 7.109987 4.979832 4.552372 4.566397 4.737591 41 H 4.531330 3.894747 2.722406 3.780364 3.654289 42 H 5.438297 6.153165 5.413616 6.115859 6.037377 43 H 4.437380 5.042179 4.676268 5.095393 5.453635 44 H 2.639227 1.086291 2.183262 2.663870 4.134554 45 H 3.272438 1.087349 2.157230 2.846466 4.213118 46 H 6.183679 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734811 27 C 4.828117 7.187913 6.530277 10.534333 7.363075 28 C 6.071575 8.466909 7.874887 11.877207 8.739275 29 C 6.522922 8.911649 8.507852 12.898829 9.517894 30 C 5.829170 8.135095 7.910538 12.682275 9.047106 31 C 4.500106 6.782039 6.560218 11.426412 7.714704 32 H 7.059229 8.501394 7.732741 10.104692 8.038706 33 H 5.474132 7.182630 7.017619 11.440386 8.010766 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677033 4.580277 2.144399 41 H 4.847957 7.102636 6.268692 9.801410 6.920516 42 H 7.580115 9.971411 9.579859 13.921145 10.586348 43 H 6.474606 8.684666 8.601622 13.555060 9.809002 44 H 3.044618 4.662560 4.599607 9.535402 5.744024 45 H 2.631771 3.929856 3.455214 7.854328 4.314541 46 H 2.745161 4.782391 4.140478 8.473132 5.014403 47 H 2.699090 4.526498 4.395803 9.382235 5.560875 48 H 3.427878 5.713613 5.374974 10.150557 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999571 7.885035 6.674437 27 C 8.706653 9.618985 9.369384 8.139037 7.046753 28 C 10.083640 11.000469 10.732930 9.484239 8.412844 29 C 10.820405 11.833986 11.694230 10.505094 9.356405 30 C 10.279639 11.387077 11.407666 10.316501 9.085671 31 C 8.923653 10.050479 10.126488 9.084963 7.825988 32 H 8.966024 9.529705 9.243947 8.345826 7.705002 33 H 8.978217 10.028549 10.214719 9.380359 8.252607 34 H 5.149250 6.027629 5.844139 4.703370 3.517864 35 H 6.802476 8.064208 8.377841 7.511494 6.139663 36 H 2.909836 4.235138 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286425 9.087097 8.705366 7.418600 6.423740 42 H 11.894965 12.899885 12.734363 11.525819 10.396845 43 H 10.990518 12.148167 12.253522 11.212317 9.951652 44 H 6.707989 7.877720 8.206643 7.445497 6.197667 45 H 5.310518 6.356025 6.568130 5.796660 4.630890 46 H 6.362725 7.338462 7.212637 6.061745 4.842037 47 H 6.749210 7.894670 8.044750 7.085160 5.784581 48 H 7.780697 8.868329 8.852757 7.736744 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138632 5.137642 5.712862 6.259599 6.255169 33 H 3.393910 4.307517 4.737167 4.448529 3.558009 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234993 8.256593 9.528857 9.938520 9.113534 37 H 8.326264 9.154261 10.513619 11.135773 10.472809 38 H 10.034506 10.646445 12.028838 12.830295 12.335247 39 H 8.101018 8.172761 9.469647 10.584638 10.536089 40 H 5.845608 6.097640 7.445845 8.444686 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237011 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360041 3.611726 4.716616 5.485251 5.324346 47 H 3.995952 4.611065 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795288 4.214910 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717586 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388307 5.246267 0.000000 35 H 2.804266 7.004585 4.399254 3.488745 0.000000 36 H 7.763673 9.348819 8.016695 5.250531 5.199777 37 H 9.098735 9.414893 9.050810 5.696812 6.828836 38 H 10.984101 10.351064 10.832940 7.057644 8.936632 39 H 9.377311 8.350042 9.752823 4.963897 8.038058 40 H 7.067235 7.169678 7.724655 2.690977 5.585010 41 H 3.358322 5.064642 5.006806 3.154352 4.414025 42 H 3.376736 6.943178 5.222298 6.904330 5.947166 43 H 2.129381 6.933885 3.785080 6.532442 4.530476 44 H 2.971963 5.153378 2.541287 3.533725 2.451193 45 H 4.130997 4.682286 3.705192 2.395456 3.255562 46 H 4.353278 7.438490 6.391978 2.552899 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508573 48 H 3.199569 7.595263 5.774937 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844806 10.138255 7.348353 5.422629 42 H 10.993724 12.213777 13.900967 11.566650 9.466204 43 H 9.610347 11.099126 13.062660 11.485658 9.182388 44 H 5.522573 6.719505 8.685165 7.983080 5.777148 45 H 4.826476 5.503181 7.206623 6.318439 4.272193 46 H 5.800009 6.802139 8.358515 6.287346 3.970861 47 H 5.429671 6.936606 8.818327 7.499793 5.133133 48 H 6.718202 8.072400 9.857016 7.990531 5.625138 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181639 6.118504 1.767085 0.000000 46 H 3.371498 6.436916 6.187926 4.651640 4.331920 47 H 4.720204 6.816433 6.074742 4.766716 4.906405 48 H 3.315798 5.104002 4.705288 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495481392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096960418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000156 0.000005734 0.000002181 2 9 0.000002862 0.000004340 0.000002027 3 9 -0.000002777 -0.000002412 -0.000001266 4 8 -0.000001137 -0.000001321 -0.000000572 5 7 0.000004712 -0.000001119 -0.000000001 6 7 0.000004873 -0.000003831 -0.000000793 7 7 0.000007142 -0.000003193 -0.000000249 8 7 -0.000001420 0.000001209 0.000000425 9 7 -0.000003667 -0.000007455 -0.000003350 10 6 0.000006247 -0.000004805 -0.000001061 11 6 0.000006493 -0.000000671 0.000000305 12 6 0.000003064 0.000000449 0.000000591 13 6 0.000000414 0.000000770 0.000000309 14 6 -0.000001140 0.000003176 0.000001146 15 6 -0.000004061 0.000003391 0.000000835 16 6 -0.000001092 0.000003184 0.000001004 17 6 -0.000000154 0.000004034 0.000001494 18 6 -0.000001096 0.000001642 0.000000645 19 6 -0.000003068 -0.000006014 -0.000002523 20 6 -0.000001656 -0.000000193 -0.000000288 21 6 -0.000000832 -0.000000030 -0.000000238 22 6 -0.000001459 -0.000001801 -0.000000890 23 6 -0.000002775 -0.000003931 -0.000001919 24 6 -0.000003477 -0.000004232 -0.000002178 25 6 -0.000002983 -0.000002346 -0.000001218 26 6 0.000000158 0.000000886 0.000000297 27 6 -0.000001280 -0.000000852 -0.000000493 28 6 -0.000001353 -0.000000775 -0.000000425 29 6 -0.000000069 0.000001039 0.000000376 30 6 0.000001372 0.000002738 0.000001215 31 6 0.000001495 0.000002578 0.000001182 32 1 0.000006612 -0.000006712 -0.000001779 33 1 0.000006932 0.000000818 0.000001212 34 1 -0.000001317 -0.000001143 -0.000000671 35 1 -0.000000126 0.000004784 0.000001833 36 1 0.000000142 0.000004873 0.000001902 37 1 0.000000180 0.000001614 0.000000643 38 1 -0.000000756 -0.000001695 -0.000000731 39 1 -0.000004435 -0.000005892 -0.000002792 40 1 -0.000003528 -0.000002558 -0.000001404 41 1 -0.000002315 -0.000002251 -0.000001157 42 1 -0.000000187 0.000001051 0.000000385 43 1 0.000002413 0.000004172 0.000001903 44 1 0.000004067 0.000002354 0.000001399 45 1 0.000003169 0.000000066 0.000000435 46 1 -0.000005077 0.000001772 0.000000065 47 1 -0.000005018 0.000005052 0.000001343 48 1 -0.000004250 0.000003507 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000057 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= 2.46D-11 DEPred=-9.32D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00239 0.00288 0.00348 0.00696 Eigenvalues --- 0.00841 0.01130 0.01329 0.01687 0.01760 Eigenvalues --- 0.01830 0.01887 0.01945 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02251 0.02256 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02557 Eigenvalues --- 0.02591 0.02661 0.03826 0.04520 0.04716 Eigenvalues --- 0.04859 0.04983 0.05377 0.05454 0.05603 Eigenvalues --- 0.05696 0.05946 0.06001 0.06554 0.06913 Eigenvalues --- 0.07529 0.08307 0.08517 0.09608 0.12742 Eigenvalues --- 0.15126 0.15549 0.15739 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16017 0.16080 0.16149 0.16420 0.17078 Eigenvalues --- 0.19168 0.19428 0.20603 0.22057 0.22245 Eigenvalues --- 0.22792 0.22903 0.23094 0.23601 0.24021 Eigenvalues --- 0.24213 0.24609 0.24948 0.24997 0.25108 Eigenvalues --- 0.25192 0.25733 0.25842 0.26269 0.26383 Eigenvalues --- 0.29521 0.30037 0.30427 0.31348 0.32585 Eigenvalues --- 0.33646 0.34181 0.34784 0.34954 0.35004 Eigenvalues --- 0.35073 0.35136 0.35353 0.35842 0.35949 Eigenvalues --- 0.35982 0.35994 0.36032 0.36083 0.36191 Eigenvalues --- 0.36403 0.36486 0.36598 0.37110 0.38516 Eigenvalues --- 0.39102 0.40146 0.41412 0.42359 0.42915 Eigenvalues --- 0.43151 0.43785 0.46106 0.46288 0.46849 Eigenvalues --- 0.47165 0.47442 0.47614 0.47964 0.48311 Eigenvalues --- 0.48842 0.49407 0.50334 0.52262 0.52766 Eigenvalues --- 0.53492 0.53896 0.54523 0.55852 0.60178 Eigenvalues --- 0.63628 0.67417 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.74342063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02342516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 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-0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.349630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103233 6.706996 2 9 0 -1.697903 11.030875 3.033310 3 9 0 2.321212 9.169600 -0.074184 4 8 0 1.177300 8.315290 4.492412 5 7 0 1.079614 11.286696 4.980748 6 7 0 2.365457 11.070340 5.325335 7 7 0 2.158455 13.025143 4.211855 8 7 0 -0.480521 7.326289 6.511770 9 7 0 3.577065 4.014999 12.028555 10 6 0 2.968258 12.140144 4.843949 11 6 0 0.977143 12.448426 4.315636 12 6 0 0.046908 10.313806 5.240874 13 6 0 0.063483 9.133604 4.239532 14 6 0 -1.258139 8.319272 4.395894 15 6 0 -1.262527 7.089598 3.487104 16 6 0 -1.427915 7.895393 5.824337 17 6 0 -2.170515 7.374894 8.072315 18 6 0 -0.877204 7.027844 7.795479 19 6 0 2.820733 4.525138 11.313042 20 6 0 0.069096 6.385299 8.712481 21 6 0 -0.209361 6.270731 10.078590 22 6 0 0.686376 5.659823 10.934064 23 6 0 1.889805 5.153183 10.432537 24 6 0 2.181352 5.264805 9.070356 25 6 0 1.275688 5.875457 8.223197 26 6 0 0.192791 9.629637 2.811922 27 6 0 1.221367 9.171559 1.995049 28 6 0 1.317764 9.627891 0.693670 29 6 0 0.424157 10.533361 0.153405 30 6 0 -0.604207 11.000355 0.960191 31 6 0 -0.697878 10.542414 2.259053 32 1 0 4.028964 12.289499 4.960018 33 1 0 0.037336 12.824347 3.946994 34 1 0 0.991757 7.853988 5.328312 35 1 0 -2.085134 8.975102 4.125319 36 1 0 -2.727337 7.232286 8.982052 37 1 0 -1.127558 6.672522 10.482518 38 1 0 0.464505 5.577933 11.988005 39 1 0 3.110646 4.872256 8.683941 40 1 0 1.494872 5.956647 7.169152 41 1 0 1.937678 8.464646 2.381742 42 1 0 0.534661 10.864796 -0.868129 43 1 0 -1.328731 11.713585 0.596331 44 1 0 -0.907567 10.831512 5.209482 45 1 0 0.199155 9.921053 6.243319 46 1 0 -0.412127 6.452161 3.721682 47 1 0 -2.178073 6.518157 3.627612 48 1 0 -1.197682 7.387424 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849566 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647015 4.215468 4.784578 0.000000 5 N 5.382585 3.401846 5.619253 3.012850 0.000000 6 N 6.202007 4.665386 5.724472 3.113804 1.348681 7 N 7.487655 4.498619 5.767308 4.819138 2.185702 8 N 2.551100 5.225481 7.390690 2.793618 4.523591 9 N 9.328366 12.568303 13.214514 9.002490 10.430073 10 C 7.364394 5.126592 5.781941 4.237997 2.077032 11 C 6.296946 3.287808 5.641609 4.141754 1.342568 12 C 3.966813 2.903771 5.893345 2.414963 1.442451 13 C 3.993439 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066401 5.789337 2.437355 3.822663 15 C 3.752989 3.991133 5.463732 2.909592 5.033113 16 C 1.731159 4.206420 7.104373 2.955923 4.301195 17 C 1.711866 6.243487 9.474283 4.990783 5.951750 18 C 2.538383 6.275034 8.760627 4.097408 5.467144 19 C 8.171578 11.458474 12.308105 7.974153 9.425927 20 C 3.975438 7.546962 9.488406 4.770950 6.242649 21 C 4.688189 8.631958 10.857535 6.108063 7.267005 22 C 6.059615 9.846568 11.669308 6.984797 8.201117 23 C 6.749028 10.107792 11.256505 6.766954 8.246114 24 C 6.283986 9.205547 9.944325 5.592061 7.362193 25 C 4.971895 7.896550 8.988383 4.458836 6.311373 26 C 5.204116 2.363727 3.615442 2.349642 2.869862 27 C 6.352219 3.613472 2.343372 2.640447 3.661734 28 C 7.503063 4.066513 1.344075 4.021579 4.602976 29 C 7.740946 3.611719 2.347437 4.930928 4.929542 30 C 6.833856 2.344125 3.602732 4.781205 4.368309 31 C 5.531230 1.355772 4.055061 3.669369 3.334825 32 H 8.283901 6.171980 6.163877 4.913754 3.115238 33 H 6.208834 2.657520 5.894332 4.682798 2.125879 34 H 4.138687 4.753306 5.717102 0.972602 3.451377 35 H 2.844895 2.359795 6.090118 3.348669 4.011341 36 H 2.442362 7.132779 10.547817 6.047806 6.851390 37 H 4.410464 8.649349 11.383031 6.625136 7.512103 38 H 6.753031 10.705005 12.721786 8.011561 9.059248 39 H 7.106784 9.642633 9.787499 5.758579 7.680089 40 H 4.915178 7.283323 7.966921 3.581757 5.776762 41 H 6.501270 4.497501 2.583724 2.248424 3.931293 42 H 8.764893 4.498128 2.587625 5.970625 5.889340 43 H 7.269929 2.557587 4.499282 5.745264 5.020506 44 H 3.696772 2.323811 6.411248 3.345480 2.051439 45 H 3.624942 3.890332 6.706613 2.569225 2.057736 46 H 4.223799 4.805382 5.409641 2.567402 5.213757 47 H 3.538358 4.576940 6.401329 3.903344 5.931481 48 H 4.648453 3.724842 4.678741 3.271869 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850272 6.688105 0.000000 9 N 9.807089 12.012326 7.606811 0.000000 10 C 1.318932 1.355930 6.152146 10.863112 0.000000 11 C 2.201369 1.318663 5.760562 11.720555 2.082952 12 C 2.440317 3.587320 3.289166 9.910076 3.468047 13 C 3.198280 4.419700 2.953877 9.960636 4.224017 14 C 4.643564 5.818266 2.463257 10.008171 5.715090 15 C 5.691016 6.889055 3.133075 10.287430 6.726707 16 C 4.971816 6.463473 1.301537 8.865642 6.189136 17 C 6.463533 8.097435 2.300814 7.744379 7.716019 18 C 5.740926 7.617426 1.376349 6.843734 7.045191 19 C 8.882543 11.095745 6.465055 1.159414 9.992960 20 C 6.220582 8.289064 2.455742 5.377780 7.515911 21 C 7.229064 9.254579 3.729603 4.819514 8.482260 22 C 7.971879 10.079835 4.867797 3.501348 9.181016 23 C 7.830869 10.036773 5.070824 2.586423 9.011826 24 C 6.911101 9.155786 4.228670 3.501567 8.108762 25 C 6.047480 8.245493 2.849239 4.820622 7.316448 26 C 3.621236 4.165706 4.409948 11.310341 4.258520 27 C 4.000639 4.543399 5.167418 11.524351 4.469939 28 C 4.962927 4.962430 6.510106 12.848682 5.124487 29 C 5.550302 5.068312 7.178618 13.908597 5.572738 30 C 5.279989 4.722858 6.658384 13.739975 5.398629 31 C 4.366327 4.258641 5.336319 12.503018 4.761826 32 H 2.094531 2.144697 6.883084 10.892006 1.077440 33 H 3.224362 2.147002 6.088916 12.467796 3.140536 34 H 3.497425 5.417427 1.961285 8.143397 4.744713 35 H 5.063380 5.866717 3.314893 10.914406 6.005888 36 H 7.351108 8.954492 3.340556 7.705687 8.582002 37 H 7.624861 9.511830 4.075894 5.620155 8.857994 38 H 8.841454 10.899491 5.825716 3.483165 10.018429 39 H 7.088850 9.347502 4.861799 3.484090 8.221193 40 H 5.505219 7.690877 2.492037 5.631991 6.768536 41 H 3.954412 4.918962 4.919418 10.749324 4.542449 42 H 6.461660 5.754132 8.247092 14.916447 6.338512 43 H 6.035252 5.191596 7.413518 14.629793 6.057089 44 H 3.283771 3.899714 3.763630 10.633746 4.107086 45 H 2.618477 4.195364 2.695705 8.930886 3.814516 46 H 5.622655 7.074762 2.924613 9.531923 6.711157 47 H 6.651939 7.841408 3.442837 10.486337 7.718221 48 H 5.879855 6.795547 4.132797 11.228133 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439274 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866824 3.896902 2.549983 1.529057 0.000000 16 C 5.365686 2.892101 2.503805 1.499648 2.477765 17 C 7.054155 4.644483 4.772215 3.903889 4.682947 18 C 6.703030 4.263512 4.238381 3.656511 4.326012 19 C 10.730377 8.835949 8.881156 8.881418 9.192104 20 C 7.544421 5.242682 5.249808 4.912711 5.438182 21 C 8.531315 6.309962 6.508847 6.131026 6.725131 22 C 9.485424 7.381117 7.567821 7.321303 7.829412 23 C 9.563995 7.548620 7.585019 7.508311 7.869304 24 C 8.698384 6.686793 6.541394 6.558236 6.809029 25 C 7.652586 5.486628 5.287206 5.200073 5.508834 26 C 3.289671 2.527682 1.516852 2.516193 3.004267 27 C 4.022763 3.635858 2.525835 3.555053 3.567986 28 C 4.603269 4.771019 3.793505 4.696193 4.572101 29 C 4.614915 5.106160 4.334264 5.072576 5.081138 30 C 3.982033 4.384010 3.832055 4.406800 4.702413 31 C 3.266208 3.081919 2.546903 3.134062 3.707947 32 H 3.123155 4.454101 5.118966 6.635842 7.563619 33 H 1.077243 2.824365 3.702411 4.709084 5.898177 34 H 4.704741 2.636492 1.919519 2.479501 3.009341 35 H 4.634408 2.753578 2.157480 1.089607 2.153863 36 H 7.918757 5.584676 5.821956 4.936894 5.688627 37 H 8.707541 6.489465 6.815452 6.306808 7.009136 38 H 10.311726 8.253887 8.534778 8.253640 8.805287 39 H 9.001793 7.131036 6.870012 7.025351 7.144814 40 H 7.110119 4.979929 4.552429 4.566402 4.737542 41 H 4.531343 3.894745 2.722406 3.780369 3.654298 42 H 5.438299 6.153162 5.413616 6.115862 6.037388 43 H 4.437373 5.042177 4.676267 5.095393 5.453642 44 H 2.639224 1.086291 2.183262 2.663865 4.134550 45 H 3.272436 1.087350 2.157230 2.846469 4.213119 46 H 6.183691 4.175039 2.772095 2.157870 1.088363 47 H 6.752544 4.686160 3.498511 2.163458 1.088352 48 H 5.818387 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714135 3.015036 2.496364 3.708427 1.398899 22 C 5.964672 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195464 4.257320 1.427009 2.791359 24 C 5.521181 4.938351 3.753450 2.446539 2.417686 25 C 4.140548 3.761302 2.479089 3.709133 1.398285 26 C 3.835223 6.191997 5.722767 10.258218 6.734808 27 C 4.828120 7.187908 6.530276 10.534333 7.363074 28 C 6.071577 8.466906 7.874885 11.877208 8.739274 29 C 6.522923 8.911643 8.507849 12.898830 9.517892 30 C 5.829167 8.135084 7.910532 12.682277 9.047103 31 C 4.500103 6.782025 6.560211 11.426415 7.714700 32 H 7.059231 8.501369 7.732744 10.104753 8.038725 33 H 5.474117 7.182577 7.017597 11.440403 8.010756 34 H 2.470337 4.214148 3.203504 7.088257 3.802755 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598730 2.934296 37 H 4.825379 2.718486 2.721969 4.570561 2.155809 38 H 6.851472 5.050250 4.634620 2.667538 3.396652 39 H 6.157535 5.876049 4.619403 2.667716 3.397226 40 H 3.756321 4.032641 2.677031 4.580278 2.144398 41 H 4.847961 7.102635 6.268693 9.801410 6.920516 42 H 7.580116 9.971405 9.579857 13.921146 10.586346 43 H 6.474602 8.684652 8.601615 13.555062 9.808998 44 H 3.044602 4.662516 4.599586 9.535409 5.744013 45 H 2.631767 3.929820 3.455200 7.854340 4.314537 46 H 2.745159 4.782402 4.140474 8.473107 5.014391 47 H 2.699096 4.526526 4.395811 9.382218 5.560873 48 H 3.427879 5.713626 5.374972 10.150536 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015513 9.053853 8.999571 7.885058 6.674461 27 C 8.706631 9.618965 9.369384 8.139058 7.046777 28 C 10.083618 11.000450 10.732929 9.484259 8.412866 29 C 10.820382 11.833966 11.694229 10.505115 9.356427 30 C 10.279613 11.387055 11.407666 10.316523 9.085694 31 C 8.923625 10.050457 10.126488 9.084986 7.826012 32 H 8.965977 9.529676 9.243996 8.345950 7.705115 33 H 8.978152 10.028500 10.214728 9.380422 8.252666 34 H 5.149226 6.027609 5.844138 4.703392 3.517891 35 H 6.802469 8.064202 8.377840 7.511498 6.139668 36 H 2.909843 4.235142 5.267312 5.289046 4.294304 37 H 1.080593 2.125985 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136464 1.079650 41 H 8.286405 9.087079 8.705365 7.418620 6.423763 42 H 11.894942 12.899865 12.734362 11.525839 10.396866 43 H 10.990491 12.148145 12.253522 11.212339 9.951674 44 H 6.707938 7.877682 8.206645 7.445536 6.197706 45 H 5.310465 6.355986 6.568138 5.796714 4.630949 46 H 6.362728 7.338458 7.212614 6.061704 4.841997 47 H 6.749234 7.894685 8.044737 7.085121 5.784542 48 H 7.780699 8.868326 8.852739 7.736714 6.467172 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138619 5.137625 5.712836 6.259568 6.255141 33 H 3.393925 4.307538 4.737188 4.448547 3.558021 34 H 3.181745 3.591567 4.973221 5.854988 5.614909 35 H 2.709681 3.938222 4.876685 4.949830 4.038914 36 H 7.234981 8.256588 9.528853 9.938512 9.113521 37 H 8.326218 9.154221 10.513580 11.135730 10.472762 38 H 10.034472 10.646414 12.028807 12.830263 12.335212 39 H 8.101060 8.172800 9.469685 10.584677 10.536130 40 H 5.845659 6.097688 7.445889 8.444729 8.270207 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176230 5.237012 4.263450 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360051 3.611743 4.716635 5.485268 5.324358 47 H 3.995955 4.611073 5.522620 5.913001 5.448145 48 H 2.664148 3.038885 3.795297 4.214921 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717566 0.000000 33 H 2.932048 4.152755 0.000000 34 H 4.416204 5.388323 5.246278 0.000000 35 H 2.804263 7.004580 4.399246 3.488746 0.000000 36 H 7.763657 9.348784 8.016631 5.250522 5.199778 37 H 9.098686 9.414784 9.050691 5.696771 6.828822 38 H 10.984066 10.350994 10.832859 7.057614 8.936624 39 H 9.377353 8.350234 9.752931 4.963936 8.038067 40 H 7.067283 7.169861 7.724767 2.691044 5.585019 41 H 3.358322 5.064631 5.006826 3.154354 4.414028 42 H 3.376736 6.943142 5.222315 6.904331 5.947166 43 H 2.129381 6.933855 3.785086 6.532443 4.530473 44 H 2.971965 5.153378 2.541281 3.533724 2.451189 45 H 4.130997 4.682290 3.705187 2.395457 3.255567 46 H 4.353287 7.438499 6.391990 2.552893 3.054031 47 H 4.500952 8.579685 6.691642 3.837270 2.508571 48 H 3.199576 7.595257 5.774947 3.652583 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686202 2.449343 0.000000 39 H 6.304019 4.943502 4.291489 0.000000 40 H 4.768743 4.285792 4.942309 2.466012 0.000000 41 H 8.175889 8.844770 10.138226 7.348390 5.422678 42 H 10.993717 12.213735 13.900935 11.566688 9.466246 43 H 9.610331 11.099076 13.062624 11.485700 9.182432 44 H 5.522524 6.719413 8.685105 7.983148 5.777226 45 H 4.826435 5.503084 7.206561 6.318526 4.272302 46 H 5.800024 6.802154 8.358519 6.287292 3.970797 47 H 5.429705 6.936653 8.818356 7.499734 5.133062 48 H 6.718219 8.072411 9.857018 7.990491 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246477 4.715569 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371516 6.436934 6.187937 4.651636 4.331919 47 H 4.720213 6.816442 6.074744 4.766710 4.906407 48 H 3.315801 5.104014 4.705298 4.427656 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389093 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6501626655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6103105534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000033 0.000017 -0.000023 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 784. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000065 0.000005630 0.000002317 2 9 0.000002966 0.000004277 0.000001994 3 9 -0.000002700 -0.000002474 -0.000001312 4 8 -0.000000781 -0.000001356 -0.000000757 5 7 0.000004641 -0.000001467 0.000000327 6 7 0.000004384 -0.000003657 -0.000000978 7 7 0.000007882 -0.000003052 -0.000000268 8 7 -0.000001518 0.000001338 0.000000095 9 7 -0.000003696 -0.000007452 -0.000003383 10 6 0.000006152 -0.000004421 -0.000001142 11 6 0.000006435 -0.000001415 0.000000393 12 6 0.000003264 0.000000754 0.000000620 13 6 -0.000000228 0.000000849 0.000000330 14 6 -0.000000960 0.000003294 0.000001006 15 6 -0.000004125 0.000003422 0.000000813 16 6 -0.000000708 0.000003133 0.000001364 17 6 -0.000000415 0.000004087 0.000001561 18 6 -0.000001115 0.000001808 0.000000446 19 6 -0.000003141 -0.000005903 -0.000002609 20 6 -0.000001604 -0.000000308 -0.000000315 21 6 -0.000000914 -0.000000027 0.000000005 22 6 -0.000001491 -0.000001903 -0.000000864 23 6 -0.000002627 -0.000004036 -0.000001879 24 6 -0.000003397 -0.000004175 -0.000002067 25 6 -0.000002878 -0.000002352 -0.000001344 26 6 0.000000210 0.000000753 0.000000428 27 6 -0.000001226 -0.000000934 -0.000000438 28 6 -0.000001482 -0.000000626 -0.000000525 29 6 0.000000010 0.000000962 0.000000388 30 6 0.000001328 0.000002757 0.000001310 31 6 0.000001306 0.000002744 0.000001093 32 1 0.000006588 -0.000006746 -0.000001800 33 1 0.000006791 0.000001061 0.000001174 34 1 -0.000001418 -0.000001291 -0.000000541 35 1 -0.000000104 0.000004733 0.000001821 36 1 0.000000112 0.000004881 0.000001893 37 1 0.000000163 0.000001495 0.000000625 38 1 -0.000000810 -0.000001731 -0.000000745 39 1 -0.000004425 -0.000005826 -0.000002807 40 1 -0.000003492 -0.000002500 -0.000001394 41 1 -0.000002311 -0.000002287 -0.000001145 42 1 -0.000000193 0.000001047 0.000000384 43 1 0.000002437 0.000004159 0.000001905 44 1 0.000004125 0.000002374 0.000001439 45 1 0.000003160 0.000000052 0.000000349 46 1 -0.000005027 0.000001765 0.000000082 47 1 -0.000004988 0.000005077 0.000001351 48 1 -0.000004244 0.000003489 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007882 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000088 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -2.00D-11 DEPred=-3.35D-11 R= 5.97D-01 Trust test= 5.97D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00232 0.00318 0.00351 0.00687 Eigenvalues --- 0.00846 0.01136 0.01343 0.01685 0.01761 Eigenvalues --- 0.01826 0.01888 0.01946 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02565 Eigenvalues --- 0.02599 0.02657 0.03838 0.04524 0.04721 Eigenvalues --- 0.04859 0.04964 0.05364 0.05457 0.05602 Eigenvalues --- 0.05697 0.05943 0.05976 0.06562 0.06900 Eigenvalues --- 0.07563 0.08340 0.08517 0.09605 0.12751 Eigenvalues --- 0.15155 0.15526 0.15772 0.15892 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16019 0.16081 0.16151 0.16434 0.17068 Eigenvalues --- 0.19138 0.19454 0.20545 0.22056 0.22205 Eigenvalues --- 0.22818 0.22868 0.23089 0.23602 0.24009 Eigenvalues --- 0.24188 0.24600 0.24949 0.24998 0.25095 Eigenvalues --- 0.25190 0.25732 0.25874 0.26310 0.26397 Eigenvalues --- 0.29538 0.30053 0.30442 0.31335 0.32594 Eigenvalues --- 0.33677 0.34197 0.34782 0.34954 0.35006 Eigenvalues --- 0.35077 0.35141 0.35356 0.35844 0.35949 Eigenvalues --- 0.35983 0.35994 0.36031 0.36088 0.36196 Eigenvalues --- 0.36402 0.36485 0.36584 0.37114 0.38490 Eigenvalues --- 0.39101 0.40188 0.41402 0.42361 0.42911 Eigenvalues --- 0.43159 0.43807 0.46105 0.46287 0.46856 Eigenvalues --- 0.47207 0.47467 0.47616 0.47965 0.48318 Eigenvalues --- 0.48841 0.49446 0.50358 0.52262 0.52731 Eigenvalues --- 0.53503 0.53900 0.54561 0.55792 0.60154 Eigenvalues --- 0.63627 0.67359 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.56120331D-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: 0.42161 0.57839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 -0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 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0.00000 0.00000 -0.85098 D7 -2.93425 0.00000 -0.00000 0.00000 0.00000 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 0.00000 -0.00001 -0.00000 -0.00001 -1.34737 D15 2.79724 -0.00000 -0.00001 -0.00000 -0.00001 2.79722 D16 0.75027 -0.00000 -0.00001 -0.00001 -0.00001 0.75025 D17 1.70802 -0.00000 -0.00001 -0.00000 -0.00001 1.70801 D18 -0.43057 -0.00000 -0.00001 -0.00001 -0.00001 -0.43059 D19 -2.47754 -0.00000 -0.00001 -0.00001 -0.00001 -2.47756 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 0.00000 0.00000 -0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 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0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000031 0.000004 NO Predicted change in Energy=-4.695500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103220 6.706995 2 9 0 -1.697900 11.030887 3.033313 3 9 0 2.321192 9.169580 -0.074193 4 8 0 1.177295 8.315291 4.492410 5 7 0 1.079628 11.286691 4.980748 6 7 0 2.365466 11.070329 5.325348 7 7 0 2.158490 13.025123 4.211847 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577076 4.015020 12.028559 10 6 0 2.968280 12.140123 4.843957 11 6 0 0.977172 12.448415 4.315624 12 6 0 0.046912 10.313811 5.240873 13 6 0 0.063479 9.133609 4.239532 14 6 0 -1.258145 8.319281 4.395899 15 6 0 -1.262540 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170524 7.374878 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820741 4.525155 11.313045 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209386 6.270682 10.078582 22 6 0 0.686354 5.659779 10.934057 23 6 0 1.889810 5.153194 10.432539 24 6 0 2.181380 5.264865 9.070368 25 6 0 1.275712 5.875511 8.223208 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171552 1.995045 28 6 0 1.317750 9.627880 0.693664 29 6 0 0.424146 10.533354 0.153400 30 6 0 -0.604213 11.000355 0.960190 31 6 0 -0.697881 10.542418 2.259052 32 1 0 4.028986 12.289471 4.960033 33 1 0 0.037371 12.824343 3.946971 34 1 0 0.991751 7.853990 5.328311 35 1 0 -2.085138 8.975115 4.125327 36 1 0 -2.727348 7.232262 8.982046 37 1 0 -1.127605 6.672429 10.482505 38 1 0 0.464464 5.577851 11.987990 39 1 0 3.110695 4.872358 8.683960 40 1 0 1.494916 5.956737 7.169170 41 1 0 1.937664 8.464636 2.381737 42 1 0 0.534648 10.864785 -0.868135 43 1 0 -1.328734 11.713589 0.596330 44 1 0 -0.907558 10.831526 5.209480 45 1 0 0.199156 9.921057 6.243318 46 1 0 -0.412139 6.452170 3.721680 47 1 0 -2.178085 6.518169 3.627620 48 1 0 -1.197700 7.387434 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382607 3.401853 5.619258 3.012845 0.000000 6 N 6.202021 4.665396 5.724495 3.113803 1.348681 7 N 7.487682 4.498629 5.767306 4.819126 2.185702 8 N 2.551100 5.225483 7.390687 2.793617 4.523585 9 N 9.328367 12.568301 13.214512 9.002489 10.430057 10 C 7.364413 5.126604 5.781958 4.237989 2.077032 11 C 6.296976 3.287814 5.641599 4.141741 1.342568 12 C 3.966834 2.903772 5.893347 2.414963 1.442451 13 C 3.993447 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752978 3.991133 5.463724 2.909593 5.033113 16 C 1.731159 4.206425 7.104370 2.955924 4.301198 17 C 1.711866 6.243499 9.474281 4.990788 5.951768 18 C 2.538383 6.275041 8.760625 4.097411 5.467150 19 C 8.171579 11.458474 12.308104 7.974152 9.425913 20 C 3.975438 7.546967 9.488404 4.770952 6.242648 21 C 4.688189 8.631978 10.857545 6.108079 7.267037 22 C 6.059615 9.846584 11.669317 6.984811 8.201140 23 C 6.749029 10.107794 11.256503 6.766954 8.246103 24 C 6.283987 9.205534 9.944312 5.592046 7.362149 25 C 4.971897 7.896536 8.988369 4.458819 6.311329 26 C 5.204122 2.363726 3.615442 2.349641 2.869865 27 C 6.352220 3.613472 2.343372 2.640446 3.661737 28 C 7.503064 4.066513 1.344076 4.021578 4.602982 29 C 7.740950 3.611719 2.347437 4.930927 4.929550 30 C 6.833864 2.344125 3.602732 4.781205 4.368317 31 C 5.531239 1.355772 4.055061 3.669369 3.334833 32 H 8.283916 6.171994 6.163904 4.913748 3.115238 33 H 6.208871 2.657521 5.894310 4.682785 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451371 35 H 2.844896 2.359798 6.090117 3.348669 4.011344 36 H 2.442361 7.132793 10.547816 6.047811 6.851413 37 H 4.410464 8.649384 11.383050 6.625164 7.512165 38 H 6.753030 10.705030 12.721801 8.011581 9.059290 39 H 7.106786 9.642607 9.787475 5.758551 7.680019 40 H 4.915182 7.283294 7.966894 3.581717 5.776683 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889349 43 H 7.269939 2.557587 4.499282 5.745264 5.020515 44 H 3.696801 2.323809 6.411247 3.345481 2.051440 45 H 3.624960 3.890331 6.706616 2.569226 2.057735 46 H 4.223790 4.805380 5.409628 2.567401 5.213753 47 H 3.538339 4.576943 6.401320 3.903344 5.931481 48 H 4.648443 3.724841 4.678734 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688097 0.000000 9 N 9.807060 12.012299 7.606812 0.000000 10 C 1.318932 1.355930 6.152134 10.863077 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289165 9.910070 3.468047 13 C 3.198284 4.419697 2.953877 9.960635 4.224018 14 C 4.643565 5.818265 2.463258 10.008172 5.715090 15 C 5.691019 6.889051 3.133079 10.287438 6.726707 16 C 4.971814 6.463476 1.301537 8.865643 6.189135 17 C 6.463542 8.097457 2.300814 7.744381 7.716032 18 C 5.740923 7.617432 1.376349 6.843735 7.045189 19 C 8.882516 11.095722 6.465056 1.159414 9.992928 20 C 6.220571 8.289061 2.455743 5.377781 7.515900 21 C 7.229088 9.254614 3.729606 4.819514 8.482288 22 C 7.971893 10.079860 4.867800 3.501349 9.181033 23 C 7.830845 10.036756 5.070825 2.586423 9.011800 24 C 6.911040 9.155728 4.228668 3.501567 8.108695 25 C 6.047420 8.245439 2.849237 4.820622 7.316385 26 C 3.621249 4.165705 4.409947 11.310340 4.258530 27 C 4.000657 4.543395 5.167416 11.524349 4.469950 28 C 4.962949 4.962430 6.510104 12.848680 5.124505 29 C 5.550325 5.068318 7.178617 13.908595 5.572759 30 C 5.280009 4.722868 6.658384 13.739974 5.398650 31 C 4.366343 4.258648 5.336320 12.503017 4.761841 32 H 2.094531 2.144697 6.883069 10.891961 1.077440 33 H 3.224362 2.147002 6.088917 12.467788 3.140536 34 H 3.497419 5.417415 1.961283 8.143397 4.744703 35 H 5.063383 5.866722 3.314893 10.914407 6.005892 36 H 7.351119 8.954521 3.340556 7.705690 8.582020 37 H 7.624916 9.511903 4.075900 5.620154 8.858058 38 H 8.841489 10.899540 5.825720 3.483165 10.018469 39 H 7.088758 9.347409 4.861796 3.484090 8.221090 40 H 5.505121 7.690784 2.492032 5.631990 6.768433 41 H 3.954427 4.918954 4.919415 10.749322 4.542456 42 H 6.461684 5.754140 8.247091 14.916445 6.338536 43 H 6.035272 5.191610 7.413518 14.629791 6.057111 44 H 3.283769 3.899717 3.763634 10.633745 4.107086 45 H 2.618472 4.195365 2.695700 8.930881 3.814514 46 H 5.622654 7.074751 2.924620 9.531934 6.711152 47 H 6.651940 7.841407 3.442839 10.486344 7.718220 48 H 5.879863 6.795545 4.132802 11.228143 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503806 1.499649 2.477764 17 C 7.054181 4.644502 4.772222 3.903889 4.682939 18 C 6.703040 4.263521 4.238385 3.656512 4.326011 19 C 10.730363 8.835945 8.881155 8.881419 9.192111 20 C 7.544424 5.242686 5.249810 4.912712 5.438184 21 C 8.531354 6.309993 6.508864 6.131031 6.725126 22 C 9.485453 7.381141 7.567835 7.321307 7.829410 23 C 9.563986 7.548618 7.585020 7.508313 7.869310 24 C 8.698339 6.686766 6.541380 6.558235 6.809044 25 C 7.652543 5.486600 5.287190 5.200071 5.508848 26 C 3.289664 2.527683 1.516853 2.516192 3.004264 27 C 4.022753 3.635859 2.525835 3.555051 3.567979 28 C 4.603260 4.771021 3.793505 4.696190 4.572094 29 C 4.614911 5.106162 4.334264 5.072575 5.081131 30 C 3.982034 4.384012 3.832055 4.406800 4.702409 31 C 3.266208 3.081921 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118968 6.635843 7.563619 33 H 1.077243 2.824366 3.702403 4.709084 5.898171 34 H 4.704731 2.636491 1.919519 2.479500 3.009342 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918789 5.584697 5.821964 4.936893 5.688617 37 H 8.707613 6.489519 6.815482 6.306816 7.009125 38 H 10.311776 8.253923 8.534799 8.253646 8.805281 39 H 9.001718 7.130990 6.869987 7.025347 7.144835 40 H 7.110040 4.979873 4.552395 4.566398 4.737568 41 H 4.531331 3.894746 2.722406 3.780366 3.654292 42 H 5.438296 6.153165 5.413616 6.115860 6.037381 43 H 4.437378 5.042179 4.676268 5.095393 5.453638 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087350 2.157230 2.846466 4.213117 46 H 6.183681 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818381 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708428 1.398899 22 C 5.964674 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530276 10.534332 7.363074 28 C 6.071575 8.466907 7.874886 11.877206 8.739274 29 C 6.522922 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682276 9.047105 31 C 4.500105 6.782033 6.560216 11.426414 7.714703 32 H 7.059228 8.501378 7.732738 10.104712 8.038709 33 H 5.474127 7.182611 7.017613 11.440398 8.010766 34 H 2.470336 4.214152 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847958 7.102635 6.268692 9.801408 6.920515 42 H 7.580115 9.971409 9.579858 13.921144 10.586347 43 H 6.474605 8.684661 8.601619 13.555062 9.809001 44 H 3.044612 4.662542 4.599601 9.535409 5.744022 45 H 2.631768 3.929838 3.455208 7.854336 4.314541 46 H 2.745160 4.782395 4.140475 8.473117 5.014395 47 H 2.699092 4.526510 4.395805 9.382224 5.560872 48 H 3.427879 5.713619 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053866 8.999571 7.885044 6.674446 27 C 8.706643 9.618976 9.369383 8.139044 7.046761 28 C 10.083631 11.000460 10.732929 9.484246 8.412851 29 C 10.820396 11.833978 11.694229 10.505101 9.356413 30 C 10.279629 11.387069 11.407667 10.316509 9.085680 31 C 8.923643 10.050471 10.126489 9.084973 7.825998 32 H 8.966000 9.529688 9.243962 8.345872 7.705044 33 H 8.978196 10.028535 10.214727 9.380387 8.252633 34 H 5.149240 6.027621 5.844139 4.703379 3.517874 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705364 7.418606 6.423747 42 H 11.894956 12.899877 12.734362 11.525826 10.396852 43 H 10.990509 12.148160 12.253523 11.212326 9.951661 44 H 6.707972 7.877709 8.206648 7.445516 6.197685 45 H 5.310499 6.356012 6.568136 5.796684 4.630916 46 H 6.362723 7.338457 7.212624 6.061724 4.842017 47 H 6.749218 7.894673 8.044741 7.085140 5.784562 48 H 7.780696 8.868325 8.852747 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138632 5.137642 5.712861 6.259596 6.255166 33 H 3.393910 4.307518 4.737167 4.448529 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528855 9.938516 9.113529 37 H 8.326247 9.154245 10.513603 11.135757 10.472792 38 H 10.034493 10.646432 12.028825 12.830283 12.335234 39 H 8.101035 8.172775 9.469660 10.584652 10.536105 40 H 5.845628 6.097658 7.445861 8.444702 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360045 3.611733 4.716623 5.485258 5.324351 47 H 3.995953 4.611067 5.522614 5.912996 5.448142 48 H 2.664146 3.038881 3.795291 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717584 0.000000 33 H 2.932038 4.152755 0.000000 34 H 4.416203 5.388313 5.246270 0.000000 35 H 2.804265 7.004584 4.399251 3.488744 0.000000 36 H 7.763666 9.348797 8.016671 5.250526 5.199778 37 H 9.098717 9.414844 9.050768 5.696795 6.828832 38 H 10.984089 10.351030 10.832914 7.057632 8.936629 39 H 9.377328 8.350117 9.752868 4.963913 8.038061 40 H 7.067254 7.169749 7.724701 2.691004 5.585012 41 H 3.358322 5.064643 5.006807 3.154352 4.414026 42 H 3.376736 6.943175 5.222298 6.904330 5.947166 43 H 2.129381 6.933882 3.785078 6.532442 4.530475 44 H 2.971964 5.153377 2.541287 3.533726 2.451192 45 H 4.130997 4.682286 3.705192 2.395457 3.255563 46 H 4.353282 7.438494 6.391979 2.552894 3.054031 47 H 4.500952 8.579685 6.691641 3.837269 2.508572 48 H 3.199572 7.595264 5.774938 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844791 10.138242 7.348366 5.422647 42 H 10.993721 12.213761 13.900955 11.566664 9.466219 43 H 9.610340 11.099108 13.062647 11.485675 9.182405 44 H 5.522552 6.719471 8.685145 7.983110 5.777181 45 H 4.826456 5.503143 7.206600 6.318478 4.272239 46 H 5.800016 6.802143 8.358513 6.287319 3.970831 47 H 5.429687 6.936624 8.818336 7.499764 5.133100 48 H 6.718210 8.072404 9.857015 7.990511 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715568 0.000000 45 H 4.478323 7.181639 6.118504 1.767085 0.000000 46 H 3.371504 6.436923 6.187931 4.651639 4.331919 47 H 4.720207 6.816436 6.074743 4.766715 4.906404 48 H 3.315798 5.104007 4.705293 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497705129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099184099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000025 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000103 0.000005716 0.000002187 2 9 0.000002901 0.000004301 0.000002015 3 9 -0.000002755 -0.000002430 -0.000001275 4 8 -0.000001084 -0.000001340 -0.000000647 5 7 0.000004794 -0.000001151 0.000000034 6 7 0.000004652 -0.000003759 -0.000000878 7 7 0.000007285 -0.000003037 -0.000000336 8 7 -0.000001472 0.000001251 0.000000372 9 7 -0.000003612 -0.000007493 -0.000003294 10 6 0.000006273 -0.000004841 -0.000001000 11 6 0.000006419 -0.000000934 0.000000426 12 6 0.000003128 0.000000567 0.000000614 13 6 0.000000287 0.000000774 0.000000322 14 6 -0.000001142 0.000003178 0.000001093 15 6 -0.000004056 0.000003382 0.000000804 16 6 -0.000000932 0.000003200 0.000001110 17 6 -0.000000195 0.000004029 0.000001525 18 6 -0.000001074 0.000001702 0.000000541 19 6 -0.000003285 -0.000005858 -0.000002742 20 6 -0.000001654 -0.000000222 -0.000000313 21 6 -0.000000838 -0.000000031 -0.000000138 22 6 -0.000001354 -0.000001887 -0.000000890 23 6 -0.000002687 -0.000003987 -0.000001872 24 6 -0.000003450 -0.000004235 -0.000002027 25 6 -0.000002935 -0.000002370 -0.000001230 26 6 0.000000160 0.000000856 0.000000333 27 6 -0.000001297 -0.000000851 -0.000000472 28 6 -0.000001356 -0.000000757 -0.000000443 29 6 -0.000000074 0.000001026 0.000000384 30 6 0.000001356 0.000002751 0.000001230 31 6 0.000001464 0.000002608 0.000001199 32 1 0.000006634 -0.000006708 -0.000001794 33 1 0.000006918 0.000000877 0.000001200 34 1 -0.000001329 -0.000001181 -0.000000625 35 1 -0.000000121 0.000004773 0.000001829 36 1 0.000000116 0.000004869 0.000001905 37 1 0.000000159 0.000001584 0.000000634 38 1 -0.000000780 -0.000001699 -0.000000766 39 1 -0.000004462 -0.000005857 -0.000002797 40 1 -0.000003524 -0.000002535 -0.000001409 41 1 -0.000002311 -0.000002269 -0.000001161 42 1 -0.000000190 0.000001053 0.000000379 43 1 0.000002424 0.000004167 0.000001901 44 1 0.000004096 0.000002350 0.000001406 45 1 0.000003141 0.000000077 0.000000411 46 1 -0.000005072 0.000001774 0.000000069 47 1 -0.000005017 0.000005057 0.000001346 48 1 -0.000004256 0.000003512 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002803 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 0.000000019 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= 2.55D-11 DEPred=-4.70D-11 R=-5.42D-01 Trust test=-5.42D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00237 0.00284 0.00342 0.00695 Eigenvalues --- 0.00844 0.01134 0.01341 0.01686 0.01760 Eigenvalues --- 0.01829 0.01889 0.01946 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02276 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02558 Eigenvalues --- 0.02592 0.02660 0.03819 0.04520 0.04717 Eigenvalues --- 0.04853 0.04982 0.05380 0.05455 0.05601 Eigenvalues --- 0.05696 0.05951 0.05994 0.06545 0.06921 Eigenvalues --- 0.07526 0.08298 0.08513 0.09605 0.12742 Eigenvalues --- 0.15086 0.15546 0.15759 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16018 0.16081 0.16151 0.16422 0.17070 Eigenvalues --- 0.19159 0.19430 0.20648 0.22057 0.22259 Eigenvalues --- 0.22791 0.22916 0.23084 0.23605 0.24030 Eigenvalues --- 0.24236 0.24626 0.24948 0.24997 0.25113 Eigenvalues --- 0.25194 0.25760 0.25853 0.26289 0.26390 Eigenvalues --- 0.29512 0.30039 0.30435 0.31339 0.32572 Eigenvalues --- 0.33656 0.34198 0.34790 0.34953 0.35002 Eigenvalues --- 0.35072 0.35130 0.35352 0.35843 0.35949 Eigenvalues --- 0.35983 0.35994 0.36032 0.36085 0.36189 Eigenvalues --- 0.36406 0.36487 0.36610 0.37124 0.38528 Eigenvalues --- 0.39128 0.40157 0.41376 0.42358 0.42917 Eigenvalues --- 0.43180 0.43790 0.46107 0.46290 0.46843 Eigenvalues --- 0.47150 0.47425 0.47615 0.47968 0.48313 Eigenvalues --- 0.48843 0.49399 0.50359 0.52269 0.52738 Eigenvalues --- 0.53492 0.53899 0.54529 0.55865 0.60189 Eigenvalues --- 0.63630 0.67436 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.75205030D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01612356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.229575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103225 6.706995 2 9 0 -1.697900 11.030883 3.033313 3 9 0 2.321199 9.169588 -0.074190 4 8 0 1.177298 8.315290 4.492410 5 7 0 1.079623 11.286693 4.980747 6 7 0 2.365464 11.070332 5.325338 7 7 0 2.158474 13.025132 4.211850 8 7 0 -0.480522 7.326295 6.511772 9 7 0 3.577071 4.015013 12.028558 10 6 0 2.968271 12.140132 4.843950 11 6 0 0.977159 12.448420 4.315631 12 6 0 0.046912 10.313808 5.240874 13 6 0 0.063481 9.133606 4.239532 14 6 0 -1.258142 8.319277 4.395897 15 6 0 -1.262535 7.089604 3.487106 16 6 0 -1.427917 7.895397 5.824339 17 6 0 -2.170521 7.374884 8.072313 18 6 0 -0.877207 7.027842 7.795479 19 6 0 2.820737 4.525149 11.313044 20 6 0 0.069095 6.385299 8.712482 21 6 0 -0.209377 6.270701 10.078585 22 6 0 0.686362 5.659796 10.934060 23 6 0 1.889808 5.153190 10.432539 24 6 0 2.181369 5.264842 9.070364 25 6 0 1.275702 5.875490 8.223204 26 6 0 0.192788 9.629638 2.811921 27 6 0 1.221360 9.171554 1.995047 28 6 0 1.317755 9.627884 0.693666 29 6 0 0.424151 10.533357 0.153402 30 6 0 -0.604210 11.000356 0.960191 31 6 0 -0.697879 10.542417 2.259053 32 1 0 4.028978 12.289482 4.960021 33 1 0 0.037354 12.824346 3.946987 34 1 0 0.991754 7.853987 5.328310 35 1 0 -2.085135 8.975110 4.125323 36 1 0 -2.727344 7.232271 8.982048 37 1 0 -1.127588 6.672465 10.482510 38 1 0 0.464479 5.577884 11.987996 39 1 0 3.110676 4.872318 8.683953 40 1 0 1.494899 5.956702 7.169163 41 1 0 1.937669 8.464639 2.381738 42 1 0 0.534653 10.864791 -0.868132 43 1 0 -1.328732 11.713589 0.596332 44 1 0 -0.907561 10.831519 5.209483 45 1 0 0.199158 9.921054 6.243318 46 1 0 -0.412134 6.452166 3.721681 47 1 0 -2.178080 6.518164 3.627617 48 1 0 -1.197692 7.387429 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849576 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382598 3.401848 5.619256 3.012848 0.000000 6 N 6.202017 4.665389 5.724482 3.113803 1.348681 7 N 7.487671 4.498622 5.767309 4.819133 2.185702 8 N 2.551100 5.225482 7.390688 2.793618 4.523588 9 N 9.328366 12.568301 13.214514 9.002490 10.430063 10 C 7.364406 5.126596 5.781949 4.237993 2.077032 11 C 6.296963 3.287809 5.641606 4.141748 1.342568 12 C 3.966826 2.903771 5.893346 2.414963 1.442451 13 C 3.993444 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752982 3.991134 5.463727 2.909592 5.033113 16 C 1.731159 4.206423 7.104371 2.955924 4.301197 17 C 1.711866 6.243494 9.474282 4.990787 5.951761 18 C 2.538383 6.275037 8.760626 4.097411 5.467148 19 C 8.171579 11.458473 12.308105 7.974152 9.425918 20 C 3.975438 7.546964 9.488405 4.770951 6.242649 21 C 4.688189 8.631969 10.857542 6.108073 7.267025 22 C 6.059615 9.846577 11.669315 6.984806 8.201131 23 C 6.749028 10.107792 11.256505 6.766954 8.246108 24 C 6.283987 9.205538 9.944318 5.592052 7.362167 25 C 4.971897 7.896541 8.988375 4.458826 6.311346 26 C 5.204120 2.363726 3.615442 2.349642 2.869863 27 C 6.352220 3.613472 2.343372 2.640446 3.661736 28 C 7.503064 4.066513 1.344076 4.021578 4.602979 29 C 7.740948 3.611719 2.347437 4.930927 4.929545 30 C 6.833860 2.344125 3.602732 4.781205 4.368312 31 C 5.531235 1.355772 4.055061 3.669369 3.334828 32 H 8.283912 6.171985 6.163889 4.913751 3.115238 33 H 6.208854 2.657520 5.894325 4.682793 2.125880 34 H 4.138689 4.753305 5.717101 0.972602 3.451375 35 H 2.844896 2.359797 6.090117 3.348669 4.011342 36 H 2.442362 7.132787 10.547816 6.047810 6.851404 37 H 4.410464 8.649369 11.383043 6.625154 7.512142 38 H 6.753030 10.705019 12.721796 8.011573 9.059274 39 H 7.106785 9.642616 9.787486 5.758562 7.680046 40 H 4.915181 7.283305 7.966905 3.581733 5.776714 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764895 4.498128 2.587625 5.970625 5.889344 43 H 7.269934 2.557587 4.499282 5.745264 5.020509 44 H 3.696789 2.323810 6.411249 3.345480 2.051439 45 H 3.624955 3.890332 6.706614 2.569225 2.057735 46 H 4.223793 4.805382 5.409633 2.567401 5.213755 47 H 3.538346 4.576942 6.401323 3.903343 5.931481 48 H 4.648447 3.724843 4.678736 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850266 6.688101 0.000000 9 N 9.807074 12.012310 7.606811 0.000000 10 C 1.318932 1.355930 6.152141 10.863094 0.000000 11 C 2.201369 1.318663 5.760559 11.720544 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198282 4.419699 2.953877 9.960635 4.224017 14 C 4.643564 5.818265 2.463257 10.008172 5.715090 15 C 5.691017 6.889053 3.133078 10.287435 6.726706 16 C 4.971816 6.463475 1.301537 8.865643 6.189136 17 C 6.463541 8.097449 2.300814 7.744380 7.716029 18 C 5.740927 7.617430 1.376349 6.843734 7.045192 19 C 8.882529 11.095732 6.465055 1.159414 9.992943 20 C 6.220578 8.289063 2.455743 5.377780 7.515907 21 C 7.229082 9.254601 3.729605 4.819514 8.482280 22 C 7.971891 10.079851 4.867798 3.501348 9.181030 23 C 7.830857 10.036764 5.070824 2.586423 9.011813 24 C 6.911066 9.155752 4.228669 3.501567 8.108724 25 C 6.047446 8.245462 2.849238 4.820622 7.316413 26 C 3.621241 4.165706 4.409947 11.310340 4.258524 27 C 4.000646 4.543398 5.167417 11.524350 4.469944 28 C 4.962936 4.962431 6.510105 12.848681 5.124495 29 C 5.550311 5.068315 7.178618 13.908596 5.572747 30 C 5.279996 4.722862 6.658384 13.739974 5.398637 31 C 4.366333 4.258643 5.336320 12.503017 4.761831 32 H 2.094531 2.144697 6.883077 10.891983 1.077440 33 H 3.224362 2.147002 6.088916 12.467789 3.140536 34 H 3.497423 5.417422 1.961284 8.143397 4.744709 35 H 5.063381 5.866719 3.314893 10.914406 6.005889 36 H 7.351118 8.954510 3.340556 7.705688 8.582015 37 H 7.624898 9.511875 4.075898 5.620154 8.858036 38 H 8.841479 10.899522 5.825718 3.483165 10.018457 39 H 7.088795 9.347448 4.861797 3.484090 8.221133 40 H 5.505161 7.690822 2.492034 5.631991 6.768475 41 H 3.954419 4.918960 4.919416 10.749324 4.542453 42 H 6.461670 5.754136 8.247092 14.916447 6.338522 43 H 6.035260 5.191601 7.413518 14.629791 6.057097 44 H 3.283770 3.899715 3.763631 10.633742 4.107086 45 H 2.618475 4.195364 2.695702 8.930880 3.814515 46 H 5.622653 7.074757 2.924617 9.531929 6.711154 47 H 6.651939 7.841407 3.442838 10.486341 7.718220 48 H 5.879858 6.795546 4.132800 11.228139 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866822 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892104 2.503806 1.499649 2.477764 17 C 7.054170 4.644494 4.772219 3.903889 4.682942 18 C 6.703036 4.263517 4.238384 3.656511 4.326011 19 C 10.730368 8.835945 8.881155 8.881418 9.192108 20 C 7.544423 5.242684 5.249809 4.912711 5.438183 21 C 8.531338 6.309980 6.508857 6.131029 6.725128 22 C 9.485441 7.381131 7.567829 7.321305 7.829411 23 C 9.563989 7.548618 7.585019 7.508312 7.869308 24 C 8.698357 6.686775 6.541385 6.558235 6.809038 25 C 7.652560 5.486610 5.287196 5.200072 5.508843 26 C 3.289668 2.527683 1.516852 2.516192 3.004266 27 C 4.022760 3.635859 2.525835 3.555051 3.567981 28 C 4.603266 4.771020 3.793505 4.696191 4.572097 29 C 4.614914 5.106161 4.334264 5.072575 5.081134 30 C 3.982034 4.384011 3.832055 4.406800 4.702411 31 C 3.266208 3.081920 2.546903 3.134062 3.707947 32 H 3.123155 4.454101 5.118967 6.635842 7.563618 33 H 1.077243 2.824365 3.702408 4.709085 5.898175 34 H 4.704737 2.636492 1.919519 2.479500 3.009341 35 H 4.634410 2.753578 2.157480 1.089607 2.153863 36 H 7.918775 5.584689 5.821961 4.936893 5.688621 37 H 8.707584 6.489497 6.815470 6.306813 7.009129 38 H 10.311756 8.253908 8.534791 8.253644 8.805283 39 H 9.001748 7.131007 6.869997 7.025349 7.144827 40 H 7.110071 4.979894 4.552408 4.566399 4.737558 41 H 4.531339 3.894746 2.722406 3.780367 3.654294 42 H 5.438298 6.153164 5.413616 6.115861 6.037385 43 H 4.437375 5.042178 4.676268 5.095393 5.453641 44 H 2.639225 1.086291 2.183262 2.663867 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183687 4.175039 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818385 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714136 3.015034 2.496364 3.708427 1.398899 22 C 5.964673 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192000 5.722769 10.258217 6.734809 27 C 4.828119 7.187910 6.530276 10.534333 7.363075 28 C 6.071576 8.466906 7.874886 11.877207 8.739274 29 C 6.522922 8.911645 8.507850 12.898830 9.517893 30 C 5.829168 8.135088 7.910534 12.682276 9.047104 31 C 4.500104 6.782030 6.560214 11.426414 7.714701 32 H 7.059230 8.501378 7.732744 10.104733 8.038720 33 H 5.474122 7.182595 7.017605 11.440398 8.010760 34 H 2.470337 4.214151 3.203506 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718483 2.721969 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032644 2.677032 4.580277 2.144398 41 H 4.847959 7.102635 6.268692 9.801409 6.920516 42 H 7.580116 9.971407 9.579858 13.921145 10.586347 43 H 6.474604 8.684657 8.601617 13.555062 9.809000 44 H 3.044607 4.662530 4.599593 9.535406 5.744016 45 H 2.631768 3.929832 3.455205 7.854336 4.314539 46 H 2.745159 4.782397 4.140474 8.473113 5.014393 47 H 2.699094 4.526516 4.395807 9.382222 5.560872 48 H 3.427879 5.713622 5.374972 10.150541 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015523 9.053861 8.999571 7.885050 6.674452 27 C 8.706639 9.618972 9.369384 8.139050 7.046768 28 C 10.083626 11.000457 10.732929 9.484252 8.412857 29 C 10.820391 11.833974 11.694229 10.505107 9.356419 30 C 10.279622 11.387063 11.407666 10.316515 9.085685 31 C 8.923636 10.050465 10.126488 9.084978 7.826003 32 H 8.965996 9.529689 9.243981 8.345907 7.705076 33 H 8.978176 10.028519 10.214725 9.380400 8.252645 34 H 5.149235 6.027617 5.844139 4.703384 3.517881 35 H 6.802472 8.064204 8.377841 7.511496 6.139666 36 H 2.909840 4.235141 5.267314 5.289049 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087086 8.705365 7.418612 6.423754 42 H 11.894951 12.899873 12.734362 11.525832 10.396858 43 H 10.990501 12.148154 12.253522 11.212331 9.951666 44 H 6.707956 7.877696 8.206644 7.445521 6.197691 45 H 5.310485 6.356001 6.568135 5.796694 4.630927 46 H 6.362725 7.338457 7.212620 6.061716 4.842009 47 H 6.749224 7.894678 8.044740 7.085133 5.784554 48 H 7.780697 8.868325 8.852743 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138624 5.137632 5.712846 6.259579 6.255150 33 H 3.393920 4.307532 4.737182 4.448542 3.558018 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234985 8.256590 9.528854 9.938514 9.113525 37 H 8.326236 9.154236 10.513594 11.135746 10.472780 38 H 10.034485 10.646426 12.028818 12.830275 12.335225 39 H 8.101045 8.172785 9.469671 10.584663 10.536115 40 H 5.845641 6.097670 7.445873 8.444713 8.270190 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360048 3.611737 4.716628 5.485263 5.324355 47 H 3.995954 4.611069 5.522616 5.912998 5.448144 48 H 2.664147 3.038882 3.795293 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717573 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388319 5.246275 0.000000 35 H 2.804264 7.004582 4.399249 3.488745 0.000000 36 H 7.763662 9.348795 8.016652 5.250525 5.199778 37 H 9.098704 9.414826 9.050735 5.696786 6.828828 38 H 10.984079 10.351022 10.832889 7.057626 8.936627 39 H 9.377337 8.350166 9.752893 4.963922 8.038063 40 H 7.067266 7.169796 7.724727 2.691020 5.585015 41 H 3.358322 5.064636 5.006820 3.154353 4.414026 42 H 3.376736 6.943155 5.222310 6.904330 5.947166 43 H 2.129381 6.933865 3.785084 6.532442 4.530474 44 H 2.971966 5.153378 2.541284 3.533725 2.451191 45 H 4.130997 4.682288 3.705189 2.395456 3.255566 46 H 4.353285 7.438496 6.391986 2.552893 3.054031 47 H 4.500953 8.579684 6.691643 3.837268 2.508572 48 H 3.199575 7.595259 5.774945 3.652584 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686199 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768749 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844783 10.138236 7.348376 5.422660 42 H 10.993719 12.213751 13.900947 11.566674 9.466231 43 H 9.610336 11.099095 13.062638 11.485685 9.182416 44 H 5.522539 6.719446 8.685126 7.983122 5.777197 45 H 4.826449 5.503120 7.206584 6.318494 4.272262 46 H 5.800019 6.802147 8.358515 6.287309 3.970817 47 H 5.429694 6.936635 8.818344 7.499753 5.133086 48 H 6.718213 8.072406 9.857016 7.990503 5.625108 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478322 7.181637 6.118504 1.767085 0.000000 46 H 3.371508 6.436929 6.187935 4.651638 4.331918 47 H 4.720208 6.816439 6.074745 4.766713 4.906406 48 H 3.315798 5.104010 4.705296 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499568752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101047679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2000 89. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000005683 0.000002241 2 9 0.000002919 0.000004289 0.000002013 3 9 -0.000002755 -0.000002440 -0.000001273 4 8 -0.000001020 -0.000001353 -0.000000671 5 7 0.000004726 -0.000001342 0.000000157 6 7 0.000004516 -0.000003667 -0.000000892 7 7 0.000007550 -0.000003052 -0.000000325 8 7 -0.000001473 0.000001319 0.000000228 9 7 -0.000003605 -0.000007492 -0.000003294 10 6 0.000006236 -0.000004684 -0.000001072 11 6 0.000006469 -0.000001078 0.000000433 12 6 0.000003212 0.000000640 0.000000622 13 6 0.000000131 0.000000801 0.000000337 14 6 -0.000001106 0.000003207 0.000001068 15 6 -0.000004068 0.000003392 0.000000809 16 6 -0.000000818 0.000003161 0.000001188 17 6 -0.000000325 0.000004059 0.000001559 18 6 -0.000001116 0.000001749 0.000000463 19 6 -0.000003418 -0.000005769 -0.000002864 20 6 -0.000001623 -0.000000257 -0.000000304 21 6 -0.000000881 -0.000000056 -0.000000007 22 6 -0.000001281 -0.000001963 -0.000000923 23 6 -0.000002585 -0.000004050 -0.000001804 24 6 -0.000003442 -0.000004216 -0.000001893 25 6 -0.000002843 -0.000002377 -0.000001291 26 6 0.000000169 0.000000827 0.000000375 27 6 -0.000001274 -0.000000874 -0.000000479 28 6 -0.000001370 -0.000000725 -0.000000496 29 6 -0.000000068 0.000001010 0.000000399 30 6 0.000001354 0.000002751 0.000001244 31 6 0.000001419 0.000002657 0.000001164 32 1 0.000006595 -0.000006722 -0.000001794 33 1 0.000006841 0.000000935 0.000001158 34 1 -0.000001345 -0.000001209 -0.000000599 35 1 -0.000000112 0.000004762 0.000001827 36 1 0.000000118 0.000004866 0.000001896 37 1 0.000000138 0.000001546 0.000000617 38 1 -0.000000814 -0.000001719 -0.000000785 39 1 -0.000004461 -0.000005813 -0.000002809 40 1 -0.000003520 -0.000002497 -0.000001412 41 1 -0.000002303 -0.000002282 -0.000001155 42 1 -0.000000191 0.000001048 0.000000382 43 1 0.000002432 0.000004164 0.000001903 44 1 0.000004099 0.000002355 0.000001416 45 1 0.000003136 0.000000071 0.000000390 46 1 -0.000005065 0.000001771 0.000000070 47 1 -0.000005012 0.000005062 0.000001347 48 1 -0.000004255 0.000003509 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007550 RMS 0.000002802 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 0.000000053 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= -1.96D-11 DEPred=-2.23D-12 R= 8.77D+00 Trust test= 8.77D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00232 0.00316 0.00360 0.00686 Eigenvalues --- 0.00845 0.01136 0.01338 0.01686 0.01760 Eigenvalues --- 0.01827 0.01887 0.01946 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02251 0.02256 0.02272 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02564 Eigenvalues --- 0.02600 0.02659 0.03835 0.04524 0.04719 Eigenvalues --- 0.04859 0.04972 0.05370 0.05455 0.05602 Eigenvalues --- 0.05697 0.05949 0.05975 0.06563 0.06915 Eigenvalues --- 0.07546 0.08322 0.08511 0.09608 0.12753 Eigenvalues --- 0.15141 0.15541 0.15776 0.15891 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16020 0.16082 0.16151 0.16442 0.17079 Eigenvalues --- 0.19146 0.19450 0.20610 0.22056 0.22219 Eigenvalues --- 0.22810 0.22878 0.23089 0.23604 0.24012 Eigenvalues --- 0.24199 0.24607 0.24949 0.24998 0.25097 Eigenvalues --- 0.25193 0.25744 0.25863 0.26310 0.26401 Eigenvalues --- 0.29542 0.30038 0.30443 0.31349 0.32586 Eigenvalues --- 0.33675 0.34178 0.34790 0.34954 0.35003 Eigenvalues --- 0.35075 0.35138 0.35355 0.35844 0.35949 Eigenvalues --- 0.35982 0.35994 0.36031 0.36088 0.36193 Eigenvalues --- 0.36405 0.36486 0.36598 0.37128 0.38497 Eigenvalues --- 0.39111 0.40201 0.41385 0.42352 0.42914 Eigenvalues --- 0.43165 0.43795 0.46108 0.46288 0.46851 Eigenvalues --- 0.47166 0.47422 0.47615 0.47965 0.48321 Eigenvalues --- 0.48841 0.49450 0.50372 0.52256 0.52750 Eigenvalues --- 0.53507 0.53875 0.54543 0.55811 0.60159 Eigenvalues --- 0.63613 0.67370 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.72140734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80187500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 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-0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.235965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103188 6.706987 2 9 0 -1.697890 11.030903 3.033326 3 9 0 2.321167 9.169564 -0.074206 4 8 0 1.177290 8.315280 4.492402 5 7 0 1.079651 11.286681 4.980744 6 7 0 2.365490 11.070304 5.325331 7 7 0 2.158522 13.025104 4.211838 8 7 0 -0.480522 7.326312 6.511780 9 7 0 3.577086 4.015059 12.028576 10 6 0 2.968310 12.140094 4.843937 11 6 0 0.977200 12.448408 4.315624 12 6 0 0.046928 10.313809 5.240875 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258150 8.319291 4.395903 15 6 0 -1.262562 7.089622 3.487105 16 6 0 -1.427921 7.895403 5.824344 17 6 0 -2.170538 7.374845 8.072303 18 6 0 -0.877214 7.027834 7.795479 19 6 0 2.820748 4.525186 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209420 6.270626 10.078574 22 6 0 0.686323 5.659732 10.934052 23 6 0 1.889814 5.153214 10.432550 24 6 0 2.181414 5.264941 9.070389 25 6 0 1.275743 5.875576 8.223225 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221343 9.171544 1.995038 28 6 0 1.317733 9.627872 0.693657 29 6 0 0.424134 10.533354 0.153399 30 6 0 -0.604215 11.000365 0.960196 31 6 0 -0.697880 10.542427 2.259058 32 1 0 4.029019 12.289430 4.960004 33 1 0 0.037399 12.824346 3.946983 34 1 0 0.991749 7.853985 5.328307 35 1 0 -2.085139 8.975132 4.125339 36 1 0 -2.727369 7.232213 8.982030 37 1 0 -1.127667 6.672319 10.482486 38 1 0 0.464409 5.577760 11.987977 39 1 0 3.110756 4.872486 8.683992 40 1 0 1.494971 5.956846 7.169196 41 1 0 1.937646 8.464620 2.381724 42 1 0 0.534633 10.864786 -0.868136 43 1 0 -1.328733 11.713605 0.596341 44 1 0 -0.907538 10.831532 5.209487 45 1 0 0.199173 9.921054 6.243318 46 1 0 -0.412162 6.452177 3.721668 47 1 0 -2.178109 6.518187 3.627624 48 1 0 -1.197730 7.387452 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849601 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647029 4.215468 4.784576 0.000000 5 N 5.382646 3.401851 5.619258 3.012845 0.000000 6 N 6.202059 4.665393 5.724489 3.113800 1.348681 7 N 7.487723 4.498627 5.767306 4.819126 2.185702 8 N 2.551100 5.225478 7.390687 2.793615 4.523575 9 N 9.328368 12.568292 13.214522 9.002491 10.430034 10 C 7.364452 5.126601 5.781953 4.237988 2.077032 11 C 6.297016 3.287813 5.641602 4.141743 1.342568 12 C 3.966869 2.903771 5.893348 2.414964 1.442451 13 C 3.993461 2.856061 4.868962 1.405055 2.493537 14 C 2.844649 3.066403 5.789331 2.437354 3.822663 15 C 3.752956 3.991131 5.463718 2.909593 5.033112 16 C 1.731160 4.206427 7.104368 2.955925 4.301203 17 C 1.711866 6.243512 9.474283 4.990798 5.951800 18 C 2.538384 6.275044 8.760628 4.097417 5.467160 19 C 8.171580 11.458465 12.308113 7.974154 9.425893 20 C 3.975439 7.546966 9.488409 4.770956 6.242648 21 C 4.688188 8.631993 10.857562 6.108101 7.267075 22 C 6.059615 9.846594 11.669335 6.984829 8.201167 23 C 6.749030 10.107787 11.256512 6.766957 8.246088 24 C 6.283990 9.205512 9.944307 5.592030 7.362095 25 C 4.971900 7.896515 8.988361 4.458799 6.311275 26 C 5.204132 2.363726 3.615442 2.349641 2.869864 27 C 6.352225 3.613472 2.343372 2.640445 3.661737 28 C 7.503067 4.066513 1.344076 4.021577 4.602982 29 C 7.740955 3.611719 2.347437 4.930927 4.929549 30 C 6.833873 2.344126 3.602732 4.781205 4.368316 31 C 5.531252 1.355772 4.055061 3.669369 3.334831 32 H 8.283956 6.171990 6.163895 4.913744 3.115238 33 H 6.208910 2.657525 5.894319 4.682789 2.125880 34 H 4.138698 4.753304 5.717101 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442360 7.132808 10.547818 6.047823 6.851453 37 H 4.410462 8.649417 11.383077 6.625199 7.512241 38 H 6.753028 10.705049 12.721826 8.011608 9.059339 39 H 7.106789 9.642573 9.787460 5.758520 7.679931 40 H 4.915187 7.283258 7.966871 3.581670 5.776587 41 H 6.501271 4.497501 2.583724 2.248422 3.931295 42 H 8.764901 4.498128 2.587625 5.970624 5.889349 43 H 7.269950 2.557588 4.499282 5.745263 5.020514 44 H 3.696842 2.323808 6.411247 3.345481 2.051440 45 H 3.625000 3.890330 6.706617 2.569228 2.057735 46 H 4.223772 4.805376 5.409616 2.567399 5.213752 47 H 3.538303 4.576942 6.401315 3.903342 5.931481 48 H 4.648423 3.724836 4.678731 3.271877 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688088 0.000000 9 N 9.807035 12.012270 7.606813 0.000000 10 C 1.318932 1.355930 6.152125 10.863049 0.000000 11 C 2.201369 1.318663 5.760548 11.720512 2.082952 12 C 2.440317 3.587320 3.289156 9.910053 3.468047 13 C 3.198282 4.419697 2.953873 9.960631 4.224016 14 C 4.643563 5.818265 2.463259 10.008177 5.715089 15 C 5.691016 6.889049 3.133092 10.287460 6.726703 16 C 4.971819 6.463481 1.301537 8.865644 6.189140 17 C 6.463577 8.097492 2.300813 7.744381 7.716068 18 C 5.740935 7.617442 1.376349 6.843735 7.045201 19 C 8.882495 11.095697 6.465057 1.159414 9.992905 20 C 6.220572 8.289061 2.455744 5.377781 7.515902 21 C 7.229135 9.254659 3.729610 4.819514 8.482337 22 C 7.971928 10.079892 4.867803 3.501348 9.181070 23 C 7.830831 10.036738 5.070826 2.586422 9.011783 24 C 6.910976 9.155663 4.228668 3.501567 8.108627 25 C 6.047358 8.245379 2.849236 4.820622 7.316321 26 C 3.621244 4.165704 4.409945 11.310339 4.258525 27 C 4.000651 4.543394 5.167415 11.524354 4.469945 28 C 4.962943 4.962430 6.510104 12.848686 5.124499 29 C 5.550320 5.068317 7.178616 13.908598 5.572754 30 C 5.280004 4.722866 6.658382 13.739971 5.398645 31 C 4.366339 4.258646 5.336317 12.503013 4.761836 32 H 2.094531 2.144697 6.883059 10.891931 1.077440 33 H 3.224362 2.147002 6.088909 12.467761 3.140536 34 H 3.497410 5.417410 1.961283 8.143398 4.744696 35 H 5.063381 5.866722 3.314892 10.914407 6.005891 36 H 7.351164 8.954566 3.340556 7.705691 8.582067 37 H 7.625003 9.511990 4.075906 5.620153 8.858151 38 H 8.841550 10.899600 5.825724 3.483165 10.018535 39 H 7.088652 9.347304 4.861794 3.484090 8.220976 40 H 5.505007 7.690679 2.492029 5.631989 6.768318 41 H 3.954422 4.918955 4.919415 10.749330 4.542452 42 H 6.461679 5.754140 8.247090 14.916449 6.338531 43 H 6.035268 5.191608 7.413516 14.629787 6.057107 44 H 3.283770 3.899717 3.763626 10.633726 4.107086 45 H 2.618474 4.195365 2.695689 8.930861 3.814515 46 H 5.622649 7.074748 2.924638 9.531965 6.711146 47 H 6.651937 7.841406 3.442851 10.486368 7.718218 48 H 5.879860 6.795542 4.132813 11.228168 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892111 2.503808 1.499649 2.477763 17 C 7.054214 4.644529 4.772233 3.903888 4.682927 18 C 6.703049 4.263529 4.238390 3.656513 4.326014 19 C 10.730340 8.835930 8.881152 8.881423 9.192132 20 C 7.544423 5.242685 5.249812 4.912714 5.438194 21 C 8.531392 6.310022 6.508882 6.131037 6.725126 22 C 9.485479 7.381160 7.567849 7.321312 7.829416 23 C 9.563969 7.548607 7.585018 7.508317 7.869329 24 C 8.698282 6.686725 6.541362 6.558237 6.809074 25 C 7.652489 5.486558 5.287170 5.200072 5.508877 26 C 3.289665 2.527683 1.516852 2.516191 3.004261 27 C 4.022756 3.635860 2.525835 3.555049 3.567975 28 C 4.603263 4.771021 3.793505 4.696188 4.572088 29 C 4.614914 5.106162 4.334264 5.072573 5.081125 30 C 3.982035 4.384011 3.832055 4.406799 4.702404 31 C 3.266209 3.081920 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118965 6.635840 7.563614 33 H 1.077243 2.824366 3.702407 4.709087 5.898174 34 H 4.704727 2.636487 1.919518 2.479502 3.009350 35 H 4.634413 2.753578 2.157479 1.089607 2.153862 36 H 7.918830 5.584730 5.821978 4.936892 5.688602 37 H 8.707690 6.489578 6.815516 6.306825 7.009115 38 H 10.311826 8.253959 8.534822 8.253652 8.805280 39 H 9.001627 7.130926 6.869955 7.025348 7.144874 40 H 7.109947 4.979798 4.552353 4.566397 4.737612 41 H 4.531334 3.894747 2.722407 3.780364 3.654288 42 H 5.438299 6.153165 5.413616 6.115858 6.037375 43 H 4.437379 5.042178 4.676268 5.095393 5.453633 44 H 2.639226 1.086291 2.183262 2.663870 4.134554 45 H 3.272438 1.087349 2.157230 2.846467 4.213120 46 H 6.183680 4.175040 2.772091 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818381 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015031 2.496365 3.708427 1.398899 22 C 5.964677 4.392366 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791361 24 C 5.521181 4.938357 3.753451 2.446539 2.417687 25 C 4.140547 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192011 5.722774 10.258216 6.734812 27 C 4.828117 7.187915 6.530279 10.534336 7.363078 28 C 6.071575 8.466911 7.874888 11.877211 8.739277 29 C 6.522922 8.911652 8.507853 12.898831 9.517896 30 C 5.829170 8.135098 7.910539 12.682274 9.047107 31 C 4.500107 6.782043 6.560219 11.426410 7.714704 32 H 7.059232 8.501415 7.732751 10.104688 8.038712 33 H 5.474133 7.182640 7.017621 11.440375 8.010763 34 H 2.470338 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825389 2.718476 2.721971 4.570559 2.155810 38 H 6.851478 5.050244 4.634620 2.667538 3.396652 39 H 6.157532 5.876056 4.619404 2.667717 3.397226 40 H 3.756319 4.032653 2.677034 4.580276 2.144399 41 H 4.847957 7.102638 6.268695 9.801415 6.920520 42 H 7.580115 9.971413 9.579861 13.921148 10.586350 43 H 6.474606 8.684669 8.601622 13.555058 9.809002 44 H 3.044619 4.662571 4.599608 9.535393 5.744021 45 H 2.631774 3.929872 3.455218 7.854318 4.314540 46 H 2.745162 4.782387 4.140482 8.473147 5.014412 47 H 2.699089 4.526487 4.395803 9.382246 5.560879 48 H 3.427878 5.713608 5.374975 10.150568 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015547 9.053881 8.999572 7.885029 6.674430 27 C 8.706661 9.618993 9.369388 8.139034 7.046749 28 C 10.083648 11.000477 10.732934 9.484237 8.412840 29 C 10.820413 11.833994 11.694232 10.505090 9.356400 30 C 10.279646 11.387083 11.407666 10.316494 9.085664 31 C 8.923660 10.050484 10.126487 9.084956 7.825980 32 H 8.966054 9.529730 9.243946 8.345799 7.704976 33 H 8.978228 10.028556 10.214710 9.380336 8.252585 34 H 5.149259 6.027637 5.844141 4.703364 3.517856 35 H 6.802476 8.064208 8.377841 7.511493 6.139662 36 H 2.909833 4.235137 5.267317 5.289057 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286435 9.087107 8.705371 7.418599 6.423737 42 H 11.894973 12.899893 12.734365 11.525816 10.396841 43 H 10.990524 12.148172 12.253521 11.212310 9.951645 44 H 6.707998 7.877725 8.206635 7.445477 6.197647 45 H 5.310533 6.356033 6.568122 5.796637 4.630866 46 H 6.362729 7.338468 7.212651 6.061764 4.842056 47 H 6.749206 7.894670 8.044760 7.085179 5.784600 48 H 7.780699 8.868334 8.852767 7.736759 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137634 5.712852 6.259588 6.255159 33 H 3.393916 4.307526 4.737176 4.448537 3.558016 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234997 8.256596 9.528859 9.938522 9.113538 37 H 8.326278 9.154275 10.513632 11.135786 10.472822 38 H 10.034516 10.646457 12.028850 12.830306 12.335256 39 H 8.101007 8.172753 9.469640 10.584630 10.536078 40 H 5.845593 6.097628 7.445835 8.444675 8.270149 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360039 3.611723 4.716612 5.485248 5.324343 47 H 3.995951 4.611064 5.522609 5.912992 5.448140 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717578 0.000000 33 H 2.932044 4.152755 0.000000 34 H 4.416203 5.388305 5.246268 0.000000 35 H 2.804265 7.004582 4.399254 3.488745 0.000000 36 H 7.763678 9.348846 8.016708 5.250537 5.199777 37 H 9.098748 9.414943 9.050836 5.696826 6.828838 38 H 10.984110 10.351104 10.832956 7.057655 8.936633 39 H 9.377298 8.349992 9.752788 4.963885 8.038057 40 H 7.067221 7.169627 7.724620 2.690956 5.585008 41 H 3.358322 5.064636 5.006814 3.154353 4.414025 42 H 3.376736 6.943166 5.222306 6.904330 5.947166 43 H 2.129381 6.933876 3.785084 6.532442 4.530476 44 H 2.971963 5.153378 2.541286 3.533723 2.451193 45 H 4.130997 4.682288 3.705191 2.395453 3.255563 46 H 4.353275 7.438487 6.391981 2.552904 3.054030 47 H 4.500950 8.579681 6.691645 3.837275 2.508573 48 H 3.199567 7.595259 5.774940 3.652597 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263603 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304034 4.943502 4.291489 0.000000 40 H 4.768762 4.285793 4.942308 2.466009 0.000000 41 H 8.175893 8.844820 10.138268 7.348346 5.422618 42 H 10.993726 12.213789 13.900978 11.566643 9.466194 43 H 9.610351 11.099138 13.062669 11.485646 9.182375 44 H 5.522587 6.719527 8.685176 7.983051 5.777117 45 H 4.826495 5.503211 7.206639 6.318405 4.272153 46 H 5.800004 6.802137 8.358519 6.287371 3.970889 47 H 5.429657 6.936593 8.818322 7.499819 5.133163 48 H 6.718194 8.072397 9.857018 7.990551 5.625157 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657638 6.246476 4.715567 0.000000 45 H 4.478325 7.181639 6.118504 1.767085 0.000000 46 H 3.371495 6.436912 6.187923 4.651640 4.331923 47 H 4.720202 6.816432 6.074741 4.766716 4.906407 48 H 3.315799 5.104000 4.705285 4.427656 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494151728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095630769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000021 -0.000018 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000180 0.000005723 0.000002212 2 9 0.000002858 0.000004374 0.000002029 3 9 -0.000002787 -0.000002405 -0.000001268 4 8 -0.000001147 -0.000001299 -0.000000506 5 7 0.000004725 -0.000001330 0.000000137 6 7 0.000004713 -0.000003755 -0.000000870 7 7 0.000007354 -0.000003172 -0.000000199 8 7 -0.000001468 0.000001273 0.000000313 9 7 -0.000003714 -0.000007427 -0.000003403 10 6 0.000006212 -0.000004737 -0.000001110 11 6 0.000006509 -0.000000771 0.000000308 12 6 0.000003129 0.000000493 0.000000559 13 6 0.000000405 0.000000865 0.000000326 14 6 -0.000001111 0.000003199 0.000001173 15 6 -0.000004064 0.000003412 0.000000879 16 6 -0.000001047 0.000003065 0.000001053 17 6 -0.000000277 0.000004065 0.000001551 18 6 -0.000001124 0.000001661 0.000000515 19 6 -0.000003080 -0.000006004 -0.000002518 20 6 -0.000001613 -0.000000217 -0.000000221 21 6 -0.000000861 -0.000000054 -0.000000147 22 6 -0.000001412 -0.000001806 -0.000000952 23 6 -0.000002717 -0.000003969 -0.000001850 24 6 -0.000003546 -0.000004217 -0.000002146 25 6 -0.000002877 -0.000002379 -0.000001270 26 6 0.000000152 0.000000875 0.000000298 27 6 -0.000001248 -0.000000882 -0.000000494 28 6 -0.000001370 -0.000000766 -0.000000455 29 6 -0.000000054 0.000001047 0.000000365 30 6 0.000001385 0.000002720 0.000001228 31 6 0.000001481 0.000002577 0.000001143 32 1 0.000006586 -0.000006702 -0.000001783 33 1 0.000006856 0.000000854 0.000001177 34 1 -0.000001315 -0.000001141 -0.000000704 35 1 -0.000000126 0.000004780 0.000001833 36 1 0.000000164 0.000004867 0.000001910 37 1 0.000000175 0.000001628 0.000000633 38 1 -0.000000771 -0.000001693 -0.000000728 39 1 -0.000004426 -0.000005881 -0.000002804 40 1 -0.000003542 -0.000002545 -0.000001398 41 1 -0.000002314 -0.000002240 -0.000001148 42 1 -0.000000181 0.000001046 0.000000394 43 1 0.000002407 0.000004175 0.000001911 44 1 0.000004061 0.000002338 0.000001400 45 1 0.000003186 0.000000048 0.000000401 46 1 -0.000005085 0.000001773 0.000000059 47 1 -0.000005019 0.000005042 0.000001339 48 1 -0.000004239 0.000003492 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002803 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 0.000000047 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= -3.46D-11 DEPred=-3.24D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00237 0.00285 0.00351 0.00694 Eigenvalues --- 0.00843 0.01133 0.01340 0.01687 0.01760 Eigenvalues --- 0.01830 0.01888 0.01947 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02242 Eigenvalues --- 0.02251 0.02257 0.02272 0.02278 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02325 0.02551 Eigenvalues --- 0.02590 0.02664 0.03826 0.04521 0.04717 Eigenvalues --- 0.04858 0.04983 0.05377 0.05453 0.05601 Eigenvalues --- 0.05696 0.05947 0.05986 0.06549 0.06928 Eigenvalues --- 0.07537 0.08296 0.08508 0.09609 0.12741 Eigenvalues --- 0.15043 0.15542 0.15754 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16018 0.16081 0.16153 0.16428 0.17087 Eigenvalues --- 0.19169 0.19442 0.20637 0.22057 0.22254 Eigenvalues --- 0.22797 0.22911 0.23087 0.23604 0.24031 Eigenvalues --- 0.24230 0.24624 0.24948 0.24997 0.25111 Eigenvalues --- 0.25200 0.25755 0.25859 0.26303 0.26399 Eigenvalues --- 0.29522 0.30033 0.30442 0.31359 0.32563 Eigenvalues --- 0.33662 0.34192 0.34792 0.34953 0.35000 Eigenvalues --- 0.35070 0.35131 0.35353 0.35842 0.35949 Eigenvalues --- 0.35982 0.35994 0.36033 0.36086 0.36188 Eigenvalues --- 0.36404 0.36487 0.36603 0.37120 0.38524 Eigenvalues --- 0.39124 0.40174 0.41406 0.42349 0.42917 Eigenvalues --- 0.43154 0.43782 0.46104 0.46287 0.46851 Eigenvalues --- 0.47121 0.47405 0.47615 0.47972 0.48309 Eigenvalues --- 0.48842 0.49418 0.50379 0.52264 0.52737 Eigenvalues --- 0.53485 0.53890 0.54545 0.55851 0.60175 Eigenvalues --- 0.63639 0.67467 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.51397971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04002141D-03 Quartic linear search produced a step of -0.21442. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 0.00000 0.00000 0.00000 0.00000 1.91163 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14633 -0.00000 -0.00000 0.00000 -0.00000 2.14633 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10523 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 -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 0.000011 0.000004 NO Predicted change in Energy=-1.047155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103194 6.706988 2 9 0 -1.697892 11.030899 3.033323 3 9 0 2.321174 9.169570 -0.074204 4 8 0 1.177290 8.315280 4.492402 5 7 0 1.079645 11.286680 4.980747 6 7 0 2.365483 11.070307 5.325339 7 7 0 2.158515 13.025106 4.211845 8 7 0 -0.480523 7.326307 6.511777 9 7 0 3.577085 4.015054 12.028572 10 6 0 2.968302 12.140099 4.843948 11 6 0 0.977194 12.448406 4.315626 12 6 0 0.046924 10.313806 5.240874 13 6 0 0.063478 9.133606 4.239531 14 6 0 -1.258150 8.319287 4.395901 15 6 0 -1.262560 7.089618 3.487103 16 6 0 -1.427922 7.895399 5.824342 17 6 0 -2.170534 7.374854 8.072304 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820748 4.525182 11.313056 20 6 0 0.069093 6.385301 8.712483 21 6 0 -0.209410 6.270643 10.078575 22 6 0 0.686333 5.659749 10.934053 23 6 0 1.889815 5.153212 10.432547 24 6 0 2.181407 5.264924 9.070384 25 6 0 1.275736 5.875561 8.223220 26 6 0 0.192782 9.629638 2.811919 27 6 0 1.221346 9.171546 1.995039 28 6 0 1.317738 9.627875 0.693658 29 6 0 0.424138 10.533356 0.153400 30 6 0 -0.604214 11.000364 0.960195 31 6 0 -0.697880 10.542425 2.259057 32 1 0 4.029010 12.289438 4.960020 33 1 0 0.037394 12.824342 3.946980 34 1 0 0.991749 7.853984 5.328306 35 1 0 -2.085139 8.975128 4.125336 36 1 0 -2.727363 7.232227 8.982034 37 1 0 -1.127650 6.672350 10.482490 38 1 0 0.464425 5.577789 11.987980 39 1 0 3.110741 4.872454 8.683984 40 1 0 1.494958 5.956817 7.169189 41 1 0 1.937651 8.464624 2.381726 42 1 0 0.534638 10.864789 -0.868135 43 1 0 -1.328732 11.713603 0.596339 44 1 0 -0.907543 10.831527 5.209486 45 1 0 0.199168 9.921050 6.243318 46 1 0 -0.412160 6.452175 3.721665 47 1 0 -2.178107 6.518182 3.627622 48 1 0 -1.197729 7.387449 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382634 3.401852 5.619259 3.012845 0.000000 6 N 6.202047 4.665395 5.724494 3.113802 1.348681 7 N 7.487711 4.498628 5.767307 4.819126 2.185702 8 N 2.551100 5.225479 7.390688 2.793615 4.523575 9 N 9.328367 12.568292 13.214520 9.002489 10.430033 10 C 7.364440 5.126603 5.781958 4.237989 2.077032 11 C 6.297005 3.287813 5.641600 4.141741 1.342568 12 C 3.966859 2.903771 5.893348 2.414963 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437355 3.822663 15 C 3.752962 3.991131 5.463721 2.909595 5.033113 16 C 1.731160 4.206427 7.104369 2.955925 4.301201 17 C 1.711866 6.243508 9.474283 4.990795 5.951788 18 C 2.538383 6.275042 8.760628 4.097415 5.467153 19 C 8.171580 11.458466 12.308111 7.974152 9.425891 20 C 3.975438 7.546964 9.488408 4.770954 6.242642 21 C 4.688188 8.631987 10.857558 6.108094 7.267059 22 C 6.059615 9.846590 11.669330 6.984823 8.201153 23 C 6.749030 10.107787 11.256510 6.766955 8.246086 24 C 6.283989 9.205517 9.944309 5.592034 7.362103 25 C 4.971899 7.896519 8.988364 4.458803 6.311284 26 C 5.204130 2.363726 3.615442 2.349641 2.869865 27 C 6.352224 3.613472 2.343372 2.640446 3.661738 28 C 7.503067 4.066513 1.344076 4.021578 4.602983 29 C 7.740955 3.611719 2.347437 4.930927 4.929550 30 C 6.833871 2.344125 3.602732 4.781205 4.368317 31 C 5.531249 1.355772 4.055061 3.669369 3.334833 32 H 8.283944 6.171993 6.163902 4.913746 3.115238 33 H 6.208899 2.657522 5.894313 4.682786 2.125880 34 H 4.138696 4.753305 5.717102 0.972602 3.451366 35 H 2.844896 2.359798 6.090118 3.348669 4.011342 36 H 2.442361 7.132803 10.547818 6.047819 6.851438 37 H 4.410462 8.649406 11.383070 6.625189 7.512215 38 H 6.753028 10.705041 12.721819 8.011599 9.059319 39 H 7.106788 9.642581 9.787465 5.758527 7.679949 40 H 4.915186 7.283267 7.966878 3.581682 5.776608 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889350 43 H 7.269947 2.557587 4.499282 5.745264 5.020515 44 H 3.696830 2.323809 6.411247 3.345481 2.051440 45 H 3.624988 3.890331 6.706617 2.569226 2.057735 46 H 4.223778 4.805376 5.409618 2.567401 5.213752 47 H 3.538311 4.576943 6.401320 3.903344 5.931481 48 H 4.648427 3.724836 4.678736 3.271880 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688088 0.000000 9 N 9.807033 12.012268 7.606813 0.000000 10 C 1.318932 1.355930 6.152125 10.863047 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289156 9.910053 3.468047 13 C 3.198284 4.419696 2.953873 9.960631 4.224017 14 C 4.643564 5.818265 2.463259 10.008176 5.715089 15 C 5.691019 6.889051 3.133090 10.287459 6.726706 16 C 4.971817 6.463479 1.301537 8.865644 6.189138 17 C 6.463563 8.097479 2.300814 7.744381 7.716054 18 C 5.740927 7.617435 1.376349 6.843735 7.045193 19 C 8.882492 11.095695 6.465057 1.159414 9.992901 20 C 6.220565 8.289055 2.455743 5.377781 7.515894 21 C 7.229115 9.254640 3.729609 4.819514 8.482316 22 C 7.971911 10.079875 4.867802 3.501348 9.181051 23 C 7.830826 10.036735 5.070826 2.586422 9.011779 24 C 6.910985 9.155673 4.228669 3.501567 8.108637 25 C 6.047367 8.245388 2.849236 4.820622 7.316331 26 C 3.621248 4.165705 4.409945 11.310338 4.258529 27 C 4.000656 4.543395 5.167415 11.524352 4.469949 28 C 4.962948 4.962431 6.510104 12.848684 5.124504 29 C 5.550324 5.068319 7.178616 13.908597 5.572759 30 C 5.280008 4.722868 6.658383 13.739971 5.398649 31 C 4.366342 4.258648 5.336318 12.503013 4.761840 32 H 2.094531 2.144697 6.883060 10.891928 1.077440 33 H 3.224362 2.147002 6.088909 12.467762 3.140536 34 H 3.497412 5.417410 1.961283 8.143397 4.744696 35 H 5.063381 5.866721 3.314892 10.914406 6.005890 36 H 7.351146 8.954549 3.340556 7.705690 8.582048 37 H 7.624973 9.511960 4.075905 5.620153 8.858118 38 H 8.841525 10.899575 5.825723 3.483165 10.018508 39 H 7.088673 9.347325 4.861795 3.484090 8.220999 40 H 5.505031 7.690701 2.492030 5.631990 6.768342 41 H 3.954426 4.918954 4.919415 10.749328 4.542455 42 H 6.461684 5.754141 8.247091 14.916447 6.338535 43 H 6.035271 5.191610 7.413517 14.629786 6.057110 44 H 3.283770 3.899717 3.763626 10.633726 4.107086 45 H 2.618472 4.195365 2.695689 8.930861 3.814514 46 H 5.622652 7.074748 2.924637 9.531964 6.711149 47 H 6.651939 7.841407 3.442849 10.486365 7.718220 48 H 5.879865 6.795545 4.132812 11.228167 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896903 2.549983 1.529058 0.000000 16 C 5.365695 2.892109 2.503808 1.499649 2.477764 17 C 7.054202 4.644519 4.772230 3.903888 4.682932 18 C 6.703043 4.263523 4.238387 3.656513 4.326015 19 C 10.730340 8.835930 8.881152 8.881423 9.192131 20 C 7.544418 5.242681 5.249810 4.912714 5.438195 21 C 8.531376 6.310010 6.508876 6.131035 6.725129 22 C 9.485465 7.381150 7.567844 7.321311 7.829418 23 C 9.563966 7.548605 7.585017 7.508316 7.869328 24 C 8.698291 6.686731 6.541365 6.558237 6.809071 25 C 7.652498 5.486565 5.287174 5.200072 5.508874 26 C 3.289664 2.527683 1.516853 2.516192 3.004263 27 C 4.022754 3.635860 2.525835 3.555050 3.567978 28 C 4.603262 4.771021 3.793505 4.696190 4.572091 29 C 4.614912 5.106162 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563619 33 H 1.077243 2.824366 3.702404 4.709085 5.898171 34 H 4.704726 2.636487 1.919518 2.479502 3.009351 35 H 4.634411 2.753576 2.157479 1.089607 2.153862 36 H 7.918815 5.584717 5.821973 4.936892 5.688608 37 H 8.707664 6.489558 6.815505 6.306822 7.009120 38 H 10.311805 8.253945 8.534814 8.253650 8.805284 39 H 9.001646 7.130939 6.869962 7.025348 7.144869 40 H 7.109967 4.979814 4.552363 4.566398 4.737605 41 H 4.531332 3.894747 2.722406 3.780365 3.654291 42 H 5.438297 6.153165 5.413616 6.115859 6.037378 43 H 4.437378 5.042179 4.676268 5.095393 5.453634 44 H 2.639227 1.086291 2.183262 2.663869 4.134552 45 H 3.272438 1.087349 2.157230 2.846466 4.213119 46 H 6.183679 4.175039 2.772091 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818382 4.236236 2.805415 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828118 7.187914 6.530278 10.534335 7.363077 28 C 6.071575 8.466910 7.874888 11.877210 8.739276 29 C 6.522923 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135096 7.910538 12.682274 9.047105 31 C 4.500107 6.782040 6.560218 11.426410 7.714702 32 H 7.059231 8.501400 7.732743 10.104683 8.038703 33 H 5.474131 7.182630 7.017616 11.440375 8.010759 34 H 2.470339 4.214158 3.203510 7.088257 3.802759 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718477 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032651 2.677034 4.580276 2.144399 41 H 4.847958 7.102638 6.268694 9.801414 6.920518 42 H 7.580116 9.971412 9.579860 13.921146 10.586349 43 H 6.474606 8.684666 8.601621 13.555057 9.809001 44 H 3.044616 4.662560 4.599603 9.535392 5.744017 45 H 2.631772 3.929860 3.455211 7.854318 4.314535 46 H 2.745163 4.782393 4.140484 8.473146 5.014413 47 H 2.699089 4.526494 4.395804 9.382243 5.560879 48 H 3.427878 5.713612 5.374977 10.150568 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885032 6.674433 27 C 8.706656 9.618988 9.369386 8.139036 7.046752 28 C 10.083643 11.000472 10.732932 9.484239 8.412843 29 C 10.820408 11.833988 11.694230 10.505093 9.356403 30 C 10.279640 11.387077 11.407665 10.316498 9.085668 31 C 8.923654 10.050479 10.126486 9.084959 7.825984 32 H 8.966031 9.529708 9.243940 8.345809 7.704987 33 H 8.978215 10.028545 10.214709 9.380344 8.252592 34 H 5.149253 6.027632 5.844139 4.703367 3.517860 35 H 6.802475 8.064207 8.377840 7.511493 6.139663 36 H 2.909833 4.235137 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286429 9.087102 8.705369 7.418601 6.423740 42 H 11.894967 12.899887 12.734364 11.525818 10.396844 43 H 10.990519 12.148167 12.253520 11.212313 9.951648 44 H 6.707987 7.877716 8.206634 7.445483 6.197653 45 H 5.310518 6.356022 6.568120 5.796644 4.630874 46 H 6.362733 7.338472 7.212650 6.061761 4.842053 47 H 6.749211 7.894673 8.044758 7.085173 5.784593 48 H 7.780701 8.868336 8.852767 7.736756 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138630 5.137640 5.712859 6.259595 6.255165 33 H 3.393912 4.307521 4.737170 4.448532 3.558011 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949831 4.038915 36 H 7.234994 8.256595 9.528858 9.938521 9.113535 37 H 8.326269 9.154266 10.513624 11.135777 10.472812 38 H 10.034508 10.646450 12.028842 12.830299 12.335249 39 H 8.101013 8.172759 9.469646 10.584636 10.536085 40 H 5.845602 6.097636 7.445842 8.444682 8.270156 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360039 3.611725 4.716613 5.485249 5.324343 47 H 3.995953 4.611067 5.522613 5.912996 5.448142 48 H 2.664146 3.038884 3.795292 4.214911 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717583 0.000000 33 H 2.932040 4.152755 0.000000 34 H 4.416203 5.388306 5.246266 0.000000 35 H 2.804265 7.004583 4.399251 3.488745 0.000000 36 H 7.763674 9.348826 8.016695 5.250534 5.199776 37 H 9.098738 9.414908 9.050813 5.696817 6.828835 38 H 10.984103 10.351073 10.832939 7.057648 8.936631 39 H 9.377305 8.350016 9.752804 4.963892 8.038058 40 H 7.067229 7.169654 7.724637 2.690968 5.585010 41 H 3.358322 5.064641 5.006809 3.154353 4.414026 42 H 3.376736 6.943173 5.222301 6.904330 5.947167 43 H 2.129381 6.933881 3.785080 6.532442 4.530476 44 H 2.971964 5.153378 2.541287 3.533722 2.451190 45 H 4.130997 4.682286 3.705191 2.395452 3.255561 46 H 4.353275 7.438491 6.391978 2.552905 3.054030 47 H 4.500952 8.579684 6.691642 3.837275 2.508574 48 H 3.199568 7.595266 5.774938 3.652598 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844812 10.138261 7.348352 5.422626 42 H 10.993725 12.213780 13.900971 11.566648 9.466201 43 H 9.610347 11.099128 13.062661 11.485653 9.182383 44 H 5.522574 6.719507 8.685162 7.983063 5.777131 45 H 4.826481 5.503188 7.206623 6.318419 4.272171 46 H 5.800011 6.802144 8.358524 6.287365 3.970881 47 H 5.429666 6.936602 8.818328 7.499809 5.133150 48 H 6.718200 8.072401 9.857021 7.990547 5.625152 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371497 6.436913 6.187923 4.651639 4.331922 47 H 4.720206 6.816436 6.074743 4.766715 4.906405 48 H 3.315804 5.104003 4.705286 4.427656 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495925868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097404893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000084 0.000005773 0.000002238 2 9 0.000002899 0.000004298 0.000002018 3 9 -0.000002747 -0.000002442 -0.000001287 4 8 -0.000001090 -0.000001340 -0.000000679 5 7 0.000004785 -0.000001329 0.000000085 6 7 0.000004523 -0.000003684 -0.000000936 7 7 0.000007517 -0.000003075 -0.000000295 8 7 -0.000001493 0.000001266 0.000000378 9 7 -0.000003691 -0.000007428 -0.000003373 10 6 0.000006277 -0.000004724 -0.000001056 11 6 0.000006386 -0.000000972 0.000000479 12 6 0.000003144 0.000000607 0.000000609 13 6 0.000000293 0.000000829 0.000000363 14 6 -0.000001181 0.000003160 0.000001060 15 6 -0.000004016 0.000003454 0.000000846 16 6 -0.000000803 0.000003147 0.000001164 17 6 -0.000000302 0.000003989 0.000001516 18 6 -0.000001023 0.000001771 0.000000431 19 6 -0.000003055 -0.000006026 -0.000002516 20 6 -0.000001641 -0.000000266 -0.000000281 21 6 -0.000000868 0.000000027 -0.000000139 22 6 -0.000001465 -0.000001876 -0.000000876 23 6 -0.000002728 -0.000003953 -0.000001913 24 6 -0.000003433 -0.000004181 -0.000002138 25 6 -0.000002969 -0.000002398 -0.000001288 26 6 0.000000124 0.000000828 0.000000375 27 6 -0.000001259 -0.000000876 -0.000000496 28 6 -0.000001378 -0.000000740 -0.000000420 29 6 -0.000000072 0.000001025 0.000000371 30 6 0.000001380 0.000002743 0.000001216 31 6 0.000001444 0.000002644 0.000001210 32 1 0.000006613 -0.000006709 -0.000001808 33 1 0.000006851 0.000000893 0.000001169 34 1 -0.000001356 -0.000001197 -0.000000634 35 1 -0.000000153 0.000004744 0.000001801 36 1 0.000000119 0.000004840 0.000001888 37 1 0.000000171 0.000001566 0.000000629 38 1 -0.000000785 -0.000001724 -0.000000732 39 1 -0.000004422 -0.000005849 -0.000002789 40 1 -0.000003518 -0.000002509 -0.000001383 41 1 -0.000002307 -0.000002274 -0.000001156 42 1 -0.000000190 0.000001046 0.000000384 43 1 0.000002421 0.000004166 0.000001910 44 1 0.000004081 0.000002365 0.000001404 45 1 0.000003150 0.000000077 0.000000402 46 1 -0.000005058 0.000001754 0.000000082 47 1 -0.000005019 0.000005055 0.000001334 48 1 -0.000004240 0.000003504 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002802 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 0.000000033 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= -9.09D-13 DEPred=-1.05D-11 R= 8.69D-02 Trust test= 8.69D-02 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00233 0.00311 0.00361 0.00691 Eigenvalues --- 0.00843 0.01139 0.01343 0.01687 0.01762 Eigenvalues --- 0.01827 0.01889 0.01948 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02243 Eigenvalues --- 0.02251 0.02257 0.02272 0.02280 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02325 0.02562 Eigenvalues --- 0.02600 0.02666 0.03843 0.04524 0.04721 Eigenvalues --- 0.04859 0.04974 0.05372 0.05460 0.05603 Eigenvalues --- 0.05697 0.05962 0.05982 0.06562 0.06933 Eigenvalues --- 0.07555 0.08332 0.08513 0.09614 0.12760 Eigenvalues --- 0.15135 0.15544 0.15785 0.15893 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16019 0.16082 0.16154 0.16457 0.17088 Eigenvalues --- 0.19161 0.19464 0.20657 0.22057 0.22234 Eigenvalues --- 0.22820 0.22896 0.23093 0.23604 0.24021 Eigenvalues --- 0.24221 0.24612 0.24948 0.24997 0.25103 Eigenvalues --- 0.25201 0.25750 0.25882 0.26320 0.26409 Eigenvalues --- 0.29554 0.30041 0.30464 0.31371 0.32578 Eigenvalues --- 0.33678 0.34186 0.34798 0.34954 0.35003 Eigenvalues --- 0.35074 0.35136 0.35357 0.35844 0.35949 Eigenvalues --- 0.35985 0.35995 0.36033 0.36088 0.36196 Eigenvalues --- 0.36405 0.36487 0.36605 0.37127 0.38499 Eigenvalues --- 0.39134 0.40253 0.41419 0.42362 0.42913 Eigenvalues --- 0.43158 0.43786 0.46106 0.46288 0.46857 Eigenvalues --- 0.47175 0.47437 0.47617 0.47969 0.48318 Eigenvalues --- 0.48842 0.49465 0.50398 0.52259 0.52741 Eigenvalues --- 0.53511 0.53883 0.54552 0.55821 0.60163 Eigenvalues --- 0.63622 0.67385 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.61037896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69083502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.625526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902603 8.103181 6.706984 2 9 0 -1.697885 11.030907 3.033332 3 9 0 2.321162 9.169565 -0.074210 4 8 0 1.177290 8.315273 4.492398 5 7 0 1.079654 11.286677 4.980742 6 7 0 2.365497 11.070297 5.325314 7 7 0 2.158519 13.025105 4.211839 8 7 0 -0.480522 7.326311 6.511780 9 7 0 3.577085 4.015069 12.028584 10 6 0 2.968312 12.140091 4.843923 11 6 0 0.977197 12.448409 4.315633 12 6 0 0.046934 10.313804 5.240876 13 6 0 0.063481 9.133605 4.239531 14 6 0 -1.258150 8.319290 4.395903 15 6 0 -1.262564 7.089622 3.487104 16 6 0 -1.427921 7.895400 5.824343 17 6 0 -2.170541 7.374838 8.072299 18 6 0 -0.877216 7.027831 7.795478 19 6 0 2.820747 4.525193 11.313065 20 6 0 0.069090 6.385300 8.712485 21 6 0 -0.209425 6.270622 10.078573 22 6 0 0.686319 5.659731 10.934053 23 6 0 1.889813 5.153218 10.432554 24 6 0 2.181417 5.264949 9.070394 25 6 0 1.275745 5.875582 8.223229 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221341 9.171542 1.995036 28 6 0 1.317731 9.627874 0.693656 29 6 0 0.424134 10.533360 0.153401 30 6 0 -0.604213 11.000371 0.960200 31 6 0 -0.697877 10.542430 2.259062 32 1 0 4.029023 12.289425 4.959979 33 1 0 0.037393 12.824351 3.947003 34 1 0 0.991750 7.853980 5.328303 35 1 0 -2.085138 8.975133 4.125339 36 1 0 -2.727373 7.232204 8.982026 37 1 0 -1.127674 6.672311 10.482484 38 1 0 0.464401 5.577756 11.987977 39 1 0 3.110761 4.872499 8.684000 40 1 0 1.494977 5.956854 7.169200 41 1 0 1.937644 8.464616 2.381719 42 1 0 0.534632 10.864794 -0.868133 43 1 0 -1.328729 11.713614 0.596348 44 1 0 -0.907533 10.831527 5.209494 45 1 0 0.199184 9.921046 6.243318 46 1 0 -0.412166 6.452175 3.721666 47 1 0 -2.178113 6.518190 3.627621 48 1 0 -1.197731 7.387454 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849602 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647031 4.215468 4.784576 0.000000 5 N 5.382651 3.401845 5.619257 3.012848 0.000000 6 N 6.202070 4.665384 5.724475 3.113798 1.348681 7 N 7.487727 4.498617 5.767310 4.819133 2.185702 8 N 2.551100 5.225476 7.390689 2.793616 4.523574 9 N 9.328368 12.568287 13.214530 9.002493 10.430030 10 C 7.364461 5.126590 5.781942 4.237990 2.077032 11 C 6.297017 3.287807 5.641612 4.141750 1.342568 12 C 3.966874 2.903770 5.893348 2.414964 1.442451 13 C 3.993463 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066404 5.789331 2.437354 3.822663 15 C 3.752953 3.991133 5.463718 2.909592 5.033112 16 C 1.731160 4.206427 7.104369 2.955926 4.301204 17 C 1.711866 6.243512 9.474285 4.990800 5.951805 18 C 2.538384 6.275042 8.760630 4.097419 5.467161 19 C 8.171580 11.458461 12.308120 7.974156 9.425889 20 C 3.975438 7.546963 9.488413 4.770958 6.242647 21 C 4.688187 8.631990 10.857567 6.108104 7.267078 22 C 6.059614 9.846591 11.669341 6.984832 8.201167 23 C 6.749030 10.107783 11.256518 6.766959 8.246085 24 C 6.283990 9.205508 9.944312 5.592030 7.362088 25 C 4.971900 7.896511 8.988366 4.458799 6.311270 26 C 5.204133 2.363726 3.615442 2.349641 2.869862 27 C 6.352225 3.613472 2.343372 2.640446 3.661736 28 C 7.503067 4.066513 1.344076 4.021577 4.602979 29 C 7.740955 3.611719 2.347437 4.930927 4.929545 30 C 6.833873 2.344126 3.602732 4.781205 4.368310 31 C 5.531253 1.355772 4.055061 3.669369 3.334826 32 H 8.283967 6.171978 6.163877 4.913746 3.115238 33 H 6.208906 2.657522 5.894338 4.682798 2.125880 34 H 4.138701 4.753304 5.717102 0.972602 3.451368 35 H 2.844897 2.359799 6.090115 3.348669 4.011342 36 H 2.442360 7.132808 10.547819 6.047825 6.851459 37 H 4.410460 8.649414 11.383081 6.625203 7.512246 38 H 6.753027 10.705046 12.721832 8.011611 9.059341 39 H 7.106789 9.642568 9.787466 5.758519 7.679922 40 H 4.915188 7.283254 7.966875 3.581667 5.776579 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889344 43 H 7.269950 2.557587 4.499282 5.745263 5.020507 44 H 3.696843 2.323809 6.411250 3.345481 2.051439 45 H 3.625011 3.890331 6.706615 2.569226 2.057735 46 H 4.223768 4.805378 5.409618 2.567398 5.213752 47 H 3.538298 4.576944 6.401315 3.903342 5.931480 48 H 4.648420 3.724839 4.678730 3.271875 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688088 0.000000 9 N 9.807039 12.012268 7.606814 0.000000 10 C 1.318932 1.355930 6.152128 10.863054 0.000000 11 C 2.201369 1.318663 5.760546 11.720506 2.082952 12 C 2.440317 3.587320 3.289152 9.910046 3.468047 13 C 3.198278 4.419698 2.953872 9.960631 4.224014 14 C 4.643561 5.818265 2.463260 10.008178 5.715087 15 C 5.691012 6.889050 3.133094 10.287466 6.726701 16 C 4.971823 6.463482 1.301537 8.865645 6.189143 17 C 6.463589 8.097496 2.300813 7.744381 7.716078 18 C 5.740943 7.617444 1.376349 6.843735 7.045209 19 C 8.882500 11.095696 6.465058 1.159414 9.992910 20 C 6.220580 8.289062 2.455744 5.377782 7.515908 21 C 7.229147 9.254662 3.729610 4.819514 8.482349 22 C 7.971939 10.079895 4.867803 3.501349 9.181081 23 C 7.830836 10.036738 5.070827 2.586423 9.011789 24 C 6.910975 9.155660 4.228669 3.501567 8.108627 25 C 6.047358 8.245376 2.849236 4.820622 7.316322 26 C 3.621233 4.165704 4.409945 11.310339 4.258517 27 C 4.000639 4.543398 5.167416 11.524358 4.469937 28 C 4.962928 4.962431 6.510105 12.848691 5.124487 29 C 5.550303 5.068313 7.178617 13.908601 5.572739 30 C 5.279989 4.722858 6.658382 13.739971 5.398629 31 C 4.366326 4.258640 5.336316 12.503012 4.761824 32 H 2.094531 2.144697 6.883064 10.891941 1.077440 33 H 3.224362 2.147002 6.088904 12.467751 3.140536 34 H 3.497412 5.417415 1.961284 8.143399 4.744699 35 H 5.063378 5.866718 3.314892 10.914407 6.005887 36 H 7.351179 8.954571 3.340556 7.705690 8.582079 37 H 7.625020 9.511995 4.075906 5.620153 8.858165 38 H 8.841564 10.899604 5.825724 3.483165 10.018549 39 H 7.088646 9.347299 4.861795 3.484090 8.220972 40 H 5.505000 7.690674 2.492029 5.631990 6.768313 41 H 3.954412 4.918961 4.919417 10.749336 4.542448 42 H 6.461662 5.754135 8.247091 14.916452 6.338514 43 H 6.035253 5.191597 7.413515 14.629785 6.057089 44 H 3.283771 3.899715 3.763618 10.633714 4.107086 45 H 2.618477 4.195365 2.695686 8.930850 3.814517 46 H 5.622646 7.074751 2.924641 9.531973 6.711146 47 H 6.651934 7.841406 3.442854 10.486376 7.718216 48 H 5.879853 6.795542 4.132815 11.228174 6.761071 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892111 2.503809 1.499649 2.477763 17 C 7.054214 4.644532 4.772235 3.903888 4.682925 18 C 6.703047 4.263527 4.238390 3.656513 4.326014 19 C 10.730335 8.835923 8.881152 8.881425 9.192138 20 C 7.544419 5.242681 5.249812 4.912715 5.438197 21 C 8.531390 6.310020 6.508883 6.131037 6.725127 22 C 9.485476 7.381157 7.567850 7.321313 7.829418 23 C 9.563964 7.548600 7.585018 7.508318 7.869334 24 C 8.698276 6.686716 6.541360 6.558238 6.809080 25 C 7.652483 5.486549 5.287168 5.200073 5.508883 26 C 3.289670 2.527683 1.516852 2.516191 3.004262 27 C 4.022764 3.635859 2.525834 3.555049 3.567975 28 C 4.603271 4.771021 3.793505 4.696188 4.572089 29 C 4.614917 5.106161 4.334264 5.072573 5.081127 30 C 3.982035 4.384011 3.832055 4.406799 4.702406 31 C 3.266208 3.081920 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702413 4.709089 5.898179 34 H 4.704731 2.636486 1.919518 2.479502 3.009350 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918830 5.584733 5.821979 4.936892 5.688600 37 H 8.707689 6.489578 6.815517 6.306824 7.009114 38 H 10.311823 8.253956 8.534823 8.253653 8.805282 39 H 9.001619 7.130915 6.869952 7.025349 7.144882 40 H 7.109939 4.979787 4.552350 4.566398 4.737619 41 H 4.531344 3.894747 2.722406 3.780364 3.654287 42 H 5.438302 6.153164 5.413615 6.115858 6.037377 43 H 4.437375 5.042177 4.676268 5.095393 5.453636 44 H 2.639224 1.086291 2.183262 2.663869 4.134552 45 H 3.272436 1.087349 2.157230 2.846469 4.213121 46 H 6.183684 4.175039 2.772091 2.157869 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684325 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714140 3.015030 2.496364 3.708427 1.398899 22 C 5.964676 4.392365 3.763906 2.446755 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192012 5.722774 10.258217 6.734812 27 C 4.828118 7.187917 6.530281 10.534340 7.363080 28 C 6.071575 8.466912 7.874890 11.877216 8.739280 29 C 6.522922 8.911652 8.507854 12.898834 9.517897 30 C 5.829170 8.135098 7.910539 12.682275 9.047106 31 C 4.500107 6.782043 6.560219 11.426409 7.714703 32 H 7.059236 8.501429 7.732761 10.104698 8.038722 33 H 5.474131 7.182634 7.017614 11.440365 8.010755 34 H 2.470340 4.214164 3.203514 7.088260 3.802763 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718474 2.721971 4.570559 2.155810 38 H 6.851477 5.050243 4.634620 2.667539 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032653 2.677035 4.580276 2.144399 41 H 4.847958 7.102640 6.268697 9.801421 6.920523 42 H 7.580115 9.971413 9.579862 13.921151 10.586351 43 H 6.474606 8.684669 8.601621 13.555057 9.809001 44 H 3.044615 4.662568 4.599601 9.535381 5.744012 45 H 2.631777 3.929879 3.455218 7.854308 4.314535 46 H 2.745161 4.782385 4.140483 8.473154 5.014415 47 H 2.699089 4.526485 4.395804 9.382253 5.560883 48 H 3.427878 5.713607 5.374976 10.150574 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015548 9.053882 8.999572 7.885029 6.674429 27 C 8.706664 9.618997 9.369391 8.139036 7.046751 28 C 10.083651 11.000481 10.732938 9.484240 8.412843 29 C 10.820414 11.833995 11.694234 10.505092 9.356402 30 C 10.279645 11.387082 11.407666 10.316494 9.085664 31 C 8.923659 10.050483 10.126486 9.084954 7.825979 32 H 8.966071 9.529746 9.243957 8.345802 7.704980 33 H 8.978220 10.028547 10.214700 9.380327 8.252576 34 H 5.149263 6.027640 5.844143 4.703364 3.517855 35 H 6.802476 8.064208 8.377841 7.511493 6.139662 36 H 2.909831 4.235135 5.267316 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286439 9.087112 8.705376 7.418603 6.423740 42 H 11.894974 12.899895 12.734368 11.525818 10.396843 43 H 10.990523 12.148171 12.253519 11.212308 9.951644 44 H 6.707991 7.877716 8.206624 7.445465 6.197636 45 H 5.310531 6.356029 6.568113 5.796624 4.630855 46 H 6.362731 7.338472 7.212657 6.061772 4.842063 47 H 6.749208 7.894673 8.044767 7.085188 5.784608 48 H 7.780700 8.868336 8.852772 7.736765 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138615 5.137622 5.712834 6.259567 6.255139 33 H 3.393928 4.307542 4.737194 4.448553 3.558026 34 H 3.181744 3.591567 4.973220 5.854987 5.614908 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234998 8.256598 9.528860 9.938523 9.113538 37 H 8.326280 9.154278 10.513635 11.135787 10.472822 38 H 10.034517 10.646461 12.028853 12.830308 12.335256 39 H 8.101006 8.172755 9.469643 10.584632 10.536078 40 H 5.845592 6.097629 7.445837 8.444676 8.270148 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176232 5.237013 4.263450 45 H 3.443755 4.433336 5.668849 6.124754 5.451763 46 H 3.360040 3.611724 4.716614 5.485250 5.324345 47 H 3.995951 4.611063 5.522609 5.912993 5.448141 48 H 2.664144 3.038878 3.795287 4.214909 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717563 0.000000 33 H 2.932052 4.152755 0.000000 34 H 4.416203 5.388308 5.246273 0.000000 35 H 2.804265 7.004578 4.399252 3.488745 0.000000 36 H 7.763678 9.348862 8.016701 5.250540 5.199776 37 H 9.098748 9.414964 9.050828 5.696830 6.828837 38 H 10.984110 10.351124 10.832947 7.057659 8.936632 39 H 9.377296 8.349990 9.752778 4.963884 8.038057 40 H 7.067219 7.169624 7.724612 2.690953 5.585009 41 H 3.358322 5.064627 5.006830 3.154354 4.414024 42 H 3.376736 6.943143 5.222322 6.904330 5.947165 43 H 2.129381 6.933855 3.785091 6.532442 4.530475 44 H 2.971966 5.153378 2.541283 3.533720 2.451192 45 H 4.130997 4.682290 3.705188 2.395449 3.255567 46 H 4.353277 7.438485 6.391987 2.552904 3.054030 47 H 4.500952 8.579678 6.691647 3.837275 2.508573 48 H 3.199570 7.595251 5.774948 3.652596 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263601 0.000000 38 H 4.686188 2.449340 0.000000 39 H 6.304034 4.943502 4.291489 0.000000 40 H 4.768762 4.285793 4.942308 2.466009 0.000000 41 H 8.175895 8.844824 10.138273 7.348350 5.422620 42 H 10.993726 12.213790 13.900980 11.566645 9.466196 43 H 9.610350 11.099136 13.062667 11.485645 9.182374 44 H 5.522585 6.719521 8.685168 7.983038 5.777105 45 H 4.826503 5.503213 7.206637 6.318390 4.272138 46 H 5.800001 6.802137 8.358522 6.287381 3.970899 47 H 5.429655 6.936592 8.818324 7.499830 5.133173 48 H 6.718193 8.072397 9.857020 7.990558 5.625164 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118503 1.767085 0.000000 46 H 3.371495 6.436915 6.187926 4.651638 4.331922 47 H 4.720202 6.816433 6.074743 4.766715 4.906408 48 H 3.315797 5.104002 4.705289 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495008883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096487896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2546 485. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000005696 0.000002238 2 9 0.000002898 0.000004314 0.000002012 3 9 -0.000002780 -0.000002411 -0.000001256 4 8 -0.000001068 -0.000001321 -0.000000555 5 7 0.000004739 -0.000001308 0.000000147 6 7 0.000004614 -0.000003728 -0.000000848 7 7 0.000007434 -0.000003144 -0.000000246 8 7 -0.000001428 0.000001293 0.000000238 9 7 -0.000003641 -0.000007475 -0.000003328 10 6 0.000006226 -0.000004677 -0.000001122 11 6 0.000006488 -0.000000877 0.000000339 12 6 0.000003188 0.000000597 0.000000601 13 6 0.000000247 0.000000801 0.000000296 14 6 -0.000001122 0.000003246 0.000001134 15 6 -0.000004074 0.000003354 0.000000825 16 6 -0.000001009 0.000003119 0.000001042 17 6 -0.000000298 0.000004083 0.000001566 18 6 -0.000001157 0.000001676 0.000000553 19 6 -0.000003270 -0.000005867 -0.000002717 20 6 -0.000001623 -0.000000229 -0.000000257 21 6 -0.000000865 -0.000000043 -0.000000088 22 6 -0.000001345 -0.000001868 -0.000000910 23 6 -0.000002667 -0.000003998 -0.000001851 24 6 -0.000003477 -0.000004250 -0.000002019 25 6 -0.000002879 -0.000002376 -0.000001268 26 6 0.000000150 0.000000882 0.000000306 27 6 -0.000001287 -0.000000857 -0.000000476 28 6 -0.000001321 -0.000000776 -0.000000507 29 6 -0.000000094 0.000001049 0.000000405 30 6 0.000001351 0.000002740 0.000001244 31 6 0.000001472 0.000002590 0.000001152 32 1 0.000006585 -0.000006721 -0.000001772 33 1 0.000006858 0.000000883 0.000001174 34 1 -0.000001306 -0.000001182 -0.000000650 35 1 -0.000000108 0.000004748 0.000001847 36 1 0.000000147 0.000004872 0.000001902 37 1 0.000000170 0.000001603 0.000000632 38 1 -0.000000781 -0.000001692 -0.000000758 39 1 -0.000004453 -0.000005867 -0.000002806 40 1 -0.000003534 -0.000002541 -0.000001421 41 1 -0.000002302 -0.000002266 -0.000001146 42 1 -0.000000180 0.000001050 0.000000378 43 1 0.000002424 0.000004167 0.000001901 44 1 0.000004095 0.000002331 0.000001419 45 1 0.000003147 0.000000050 0.000000411 46 1 -0.000005087 0.000001770 0.000000061 47 1 -0.000005013 0.000005060 0.000001340 48 1 -0.000004246 0.000003500 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002803 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 0.000000034 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= 3.46D-11 DEPred=-3.63D-12 R=-9.53D+00 Trust test=-9.53D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00234 0.00291 0.00353 0.00691 Eigenvalues --- 0.00844 0.01135 0.01341 0.01687 0.01759 Eigenvalues --- 0.01828 0.01888 0.01947 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02242 Eigenvalues --- 0.02251 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02325 0.02549 Eigenvalues --- 0.02590 0.02663 0.03825 0.04523 0.04719 Eigenvalues --- 0.04857 0.04980 0.05374 0.05452 0.05601 Eigenvalues --- 0.05696 0.05947 0.05981 0.06551 0.06923 Eigenvalues --- 0.07541 0.08296 0.08499 0.09611 0.12743 Eigenvalues --- 0.15021 0.15525 0.15753 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16018 0.16081 0.16154 0.16427 0.17093 Eigenvalues --- 0.19167 0.19456 0.20681 0.22057 0.22244 Eigenvalues --- 0.22789 0.22897 0.23095 0.23605 0.24031 Eigenvalues --- 0.24237 0.24622 0.24948 0.24996 0.25100 Eigenvalues --- 0.25205 0.25757 0.25861 0.26322 0.26392 Eigenvalues --- 0.29517 0.30034 0.30449 0.31350 0.32556 Eigenvalues --- 0.33661 0.34201 0.34796 0.34951 0.35000 Eigenvalues --- 0.35070 0.35129 0.35355 0.35842 0.35949 Eigenvalues --- 0.35986 0.35995 0.36032 0.36086 0.36186 Eigenvalues --- 0.36404 0.36487 0.36607 0.37133 0.38516 Eigenvalues --- 0.39135 0.40198 0.41387 0.42368 0.42916 Eigenvalues --- 0.43162 0.43774 0.46106 0.46287 0.46846 Eigenvalues --- 0.47120 0.47411 0.47616 0.47976 0.48304 Eigenvalues --- 0.48841 0.49417 0.50402 0.52245 0.52712 Eigenvalues --- 0.53480 0.53881 0.54545 0.55834 0.60170 Eigenvalues --- 0.63630 0.67464 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.89859910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00119311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000040 0.000004 NO Predicted change in Energy=-1.682831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103213 6.706993 2 9 0 -1.697900 11.030890 3.033314 3 9 0 2.321186 9.169578 -0.074196 4 8 0 1.177294 8.315291 4.492408 5 7 0 1.079632 11.286689 4.980750 6 7 0 2.365468 11.070324 5.325356 7 7 0 2.158501 13.025115 4.211848 8 7 0 -0.480522 7.326301 6.511774 9 7 0 3.577078 4.015028 12.028561 10 6 0 2.968286 12.140116 4.843964 11 6 0 0.977182 12.448411 4.315622 12 6 0 0.046913 10.313811 5.240873 13 6 0 0.063478 9.133609 4.239532 14 6 0 -1.258146 8.319282 4.395899 15 6 0 -1.262543 7.089610 3.487106 16 6 0 -1.427919 7.895399 5.824341 17 6 0 -2.170526 7.374872 8.072310 18 6 0 -0.877209 7.027840 7.795479 19 6 0 2.820743 4.525162 11.313046 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270676 10.078580 22 6 0 0.686351 5.659775 10.934056 23 6 0 1.889812 5.153199 10.432540 24 6 0 2.181386 5.264878 9.070370 25 6 0 1.275718 5.875521 8.223210 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221352 9.171552 1.995044 28 6 0 1.317745 9.627879 0.693662 29 6 0 0.424142 10.533354 0.153399 30 6 0 -0.604215 11.000356 0.960190 31 6 0 -0.697883 10.542420 2.259052 32 1 0 4.028993 12.289461 4.960045 33 1 0 0.037383 12.824339 3.946964 34 1 0 0.991751 7.853991 5.328310 35 1 0 -2.085139 8.975116 4.125328 36 1 0 -2.727351 7.232253 8.982043 37 1 0 -1.127613 6.672415 10.482501 38 1 0 0.464457 5.577840 11.987988 39 1 0 3.110705 4.872378 8.683964 40 1 0 1.494925 5.956754 7.169173 41 1 0 1.937660 8.464635 2.381734 42 1 0 0.534643 10.864785 -0.868136 43 1 0 -1.328737 11.713591 0.596331 44 1 0 -0.907556 10.831528 5.209479 45 1 0 0.199154 9.921057 6.243318 46 1 0 -0.412143 6.452171 3.721678 47 1 0 -2.178089 6.518172 3.627619 48 1 0 -1.197704 7.387437 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382612 3.401856 5.619260 3.012842 0.000000 6 N 6.202023 4.665401 5.724505 3.113802 1.348681 7 N 7.487690 4.498634 5.767305 4.819121 2.185702 8 N 2.551100 5.225483 7.390686 2.793616 4.523581 9 N 9.328367 12.568300 13.214514 9.002490 10.430049 10 C 7.364417 5.126610 5.781966 4.237986 2.077032 11 C 6.296985 3.287817 5.641594 4.141736 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789333 2.437355 3.822664 15 C 3.752974 3.991133 5.463722 2.909593 5.033113 16 C 1.731160 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474281 4.990789 5.951771 18 C 2.538383 6.275042 8.760625 4.097412 5.467149 19 C 8.171579 11.458473 12.308105 7.974152 9.425906 20 C 3.975438 7.546967 9.488405 4.770952 6.242645 21 C 4.688189 8.631980 10.857547 6.108082 7.267038 22 C 6.059615 9.846585 11.669320 6.984813 8.201139 23 C 6.749029 10.107793 11.256505 6.766955 8.246097 24 C 6.283988 9.205531 9.944311 5.592044 7.362138 25 C 4.971898 7.896533 8.988368 4.458816 6.311317 26 C 5.204124 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344075 4.021578 4.602985 29 C 7.740951 3.611719 2.347437 4.930927 4.929553 30 C 6.833865 2.344125 3.602732 4.781205 4.368321 31 C 5.531242 1.355772 4.055061 3.669369 3.334836 32 H 8.283919 6.172001 6.163916 4.913746 3.115238 33 H 6.208883 2.657522 5.894299 4.682779 2.125880 34 H 4.138691 4.753306 5.717101 0.972602 3.451367 35 H 2.844896 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132796 10.547816 6.047813 6.851417 37 H 4.410463 8.649388 11.383053 6.625168 7.512172 38 H 6.753030 10.705032 12.721804 8.011584 9.059292 39 H 7.106786 9.642603 9.787474 5.758547 7.680002 40 H 4.915183 7.283290 7.966891 3.581711 5.776666 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889353 43 H 7.269940 2.557587 4.499282 5.745263 5.020519 44 H 3.696810 2.323808 6.411246 3.345481 2.051440 45 H 3.624963 3.890330 6.706618 2.569226 2.057734 46 H 4.223787 4.805380 5.409626 2.567402 5.213753 47 H 3.538334 4.576943 6.401318 3.903344 5.931481 48 H 4.648440 3.724840 4.678732 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688093 0.000000 9 N 9.807046 12.012286 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863061 0.000000 11 C 2.201369 1.318663 5.760555 11.720531 2.082952 12 C 2.440317 3.587320 3.289163 9.910068 3.468047 13 C 3.198286 4.419695 2.953876 9.960634 4.224018 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133081 10.287442 6.726707 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463541 8.097462 2.300814 7.744381 7.716032 18 C 5.740917 7.617430 1.376349 6.843735 7.045185 19 C 8.882503 11.095710 6.465056 1.159414 9.992913 20 C 6.220562 8.289056 2.455743 5.377781 7.515892 21 C 7.229084 9.254615 3.729607 4.819514 8.482285 22 C 7.971888 10.079858 4.867800 3.501348 9.181027 23 C 7.830833 10.036746 5.070825 2.586423 9.011787 24 C 6.911022 9.155711 4.228669 3.501567 8.108675 25 C 6.047403 8.245424 2.849237 4.820622 7.316367 26 C 3.621255 4.165705 4.409947 11.310340 4.258534 27 C 4.000664 4.543393 5.167415 11.524350 4.469955 28 C 4.962959 4.962431 6.510104 12.848681 5.124512 29 C 5.550335 5.068322 7.178617 13.908596 5.572770 30 C 5.280018 4.722874 6.658384 13.739973 5.398660 31 C 4.366350 4.258652 5.336319 12.503017 4.761848 32 H 2.094531 2.144697 6.883062 10.891941 1.077440 33 H 3.224362 2.147002 6.088916 12.467783 3.140536 34 H 3.497414 5.417408 1.961284 8.143397 4.744696 35 H 5.063384 5.866725 3.314892 10.914407 6.005894 36 H 7.351119 8.954527 3.340556 7.705689 8.582022 37 H 7.624917 9.511910 4.075901 5.620154 8.858061 38 H 8.841486 10.899543 5.825720 3.483165 10.018467 39 H 7.088735 9.347386 4.861796 3.484090 8.221064 40 H 5.505098 7.690763 2.492032 5.631990 6.768408 41 H 3.954433 4.918950 4.919414 10.749324 4.542458 42 H 6.461695 5.754145 8.247090 14.916446 6.338547 43 H 6.035281 5.191618 7.413518 14.629791 6.057122 44 H 3.283769 3.899718 3.763635 10.633743 4.107087 45 H 2.618470 4.195365 2.695697 8.930878 3.814512 46 H 5.622654 7.074749 2.924623 9.531939 6.711151 47 H 6.651941 7.841406 3.442842 10.486349 7.718221 48 H 5.879866 6.795544 4.132803 11.228147 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054188 4.644506 4.772224 3.903889 4.682938 18 C 6.703041 4.263521 4.238386 3.656512 4.326011 19 C 10.730356 8.835943 8.881155 8.881420 9.192115 20 C 7.544422 5.242686 5.249811 4.912712 5.438186 21 C 8.531357 6.309996 6.508866 6.131032 6.725126 22 C 9.485454 7.381143 7.567836 7.321308 7.829411 23 C 9.563980 7.548616 7.585019 7.508313 7.869314 24 C 8.698327 6.686760 6.541378 6.558236 6.809049 25 C 7.652532 5.486594 5.287187 5.200071 5.508853 26 C 3.289661 2.527684 1.516853 2.516192 3.004263 27 C 4.022749 3.635860 2.525835 3.555050 3.567978 28 C 4.603257 4.771022 3.793505 4.696190 4.572092 29 C 4.614910 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702399 4.709084 5.898168 34 H 4.704725 2.636490 1.919519 2.479501 3.009345 35 H 4.634414 2.753578 2.157480 1.089607 2.153863 36 H 7.918797 5.584702 5.821966 4.936893 5.688615 37 H 8.707623 6.489526 6.815486 6.306817 7.009124 38 H 10.311781 8.253928 8.534802 8.253647 8.805281 39 H 9.001700 7.130981 6.869983 7.025348 7.144842 40 H 7.110023 4.979862 4.552389 4.566398 4.737575 41 H 4.531325 3.894747 2.722406 3.780366 3.654291 42 H 5.438295 6.153165 5.413616 6.115859 6.037379 43 H 4.437380 5.042179 4.676268 5.095393 5.453637 44 H 2.639229 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818379 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828118 7.187911 6.530276 10.534333 7.363075 28 C 6.071575 8.466907 7.874886 11.877207 8.739274 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135092 7.910536 12.682276 9.047105 31 C 4.500106 6.782035 6.560216 11.426414 7.714703 32 H 7.059226 8.501376 7.732732 10.104693 8.038698 33 H 5.474130 7.182620 7.017616 11.440394 8.010766 34 H 2.470337 4.214153 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847958 7.102635 6.268692 9.801409 6.920515 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684662 8.601620 13.555061 9.809001 44 H 3.044616 4.662549 4.599604 9.535408 5.744024 45 H 2.631767 3.929841 3.455208 7.854334 4.314540 46 H 2.745159 4.782394 4.140475 8.473122 5.014398 47 H 2.699092 4.526508 4.395806 9.382229 5.560874 48 H 3.427878 5.713618 5.374973 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706645 9.618978 9.369384 8.139043 7.046760 28 C 10.083633 11.000462 10.732929 9.484245 8.412850 29 C 10.820398 11.833980 11.694230 10.505100 9.356411 30 C 10.279631 11.387071 11.407666 10.316507 9.085678 31 C 8.923645 10.050473 10.126489 9.084971 7.825996 32 H 8.965995 9.529680 9.243946 8.345849 7.705023 33 H 8.978202 10.028539 10.214724 9.380378 8.252625 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286418 9.087091 8.705365 7.418605 6.423746 42 H 11.894958 12.899879 12.734362 11.525825 10.396851 43 H 10.990510 12.148161 12.253523 11.212324 9.951659 44 H 6.707977 7.877712 8.206647 7.445512 6.197682 45 H 5.310502 6.356013 6.568133 5.796678 4.630909 46 H 6.362724 7.338459 7.212628 6.061730 4.842023 47 H 6.749218 7.894674 8.044746 7.085148 5.784569 48 H 7.780697 8.868327 8.852750 7.736733 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138637 5.137649 5.712872 6.259610 6.255178 33 H 3.393903 4.307509 4.737157 4.448520 3.558002 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938517 9.113530 37 H 8.326250 9.154248 10.513606 11.135760 10.472795 38 H 10.034496 10.646435 12.028828 12.830286 12.335237 39 H 8.101031 8.172772 9.469658 10.584650 10.536102 40 H 5.845623 6.097654 7.445857 8.444698 8.270175 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668852 6.124756 5.451764 46 H 3.360045 3.611731 4.716621 5.485256 5.324350 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038879 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932033 4.152755 0.000000 34 H 4.416204 5.388306 5.246265 0.000000 35 H 2.804265 7.004587 4.399253 3.488745 0.000000 36 H 7.763668 9.348796 8.016683 5.250528 5.199778 37 H 9.098721 9.414845 9.050781 5.696799 6.828832 38 H 10.984091 10.351026 10.832922 7.057635 8.936629 39 H 9.377324 8.350086 9.752854 4.963909 8.038061 40 H 7.067250 7.169722 7.724686 2.690998 5.585012 41 H 3.358322 5.064647 5.006797 3.154352 4.414026 42 H 3.376736 6.943190 5.222289 6.904330 5.947166 43 H 2.129381 6.933895 3.785074 6.532442 4.530475 44 H 2.971963 5.153378 2.541289 3.533726 2.451193 45 H 4.130997 4.682284 3.705194 2.395456 3.255561 46 H 4.353281 7.438494 6.391975 2.552898 3.054031 47 H 4.500951 8.579686 6.691640 3.837272 2.508572 48 H 3.199571 7.595266 5.774933 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844794 10.138245 7.348363 5.422643 42 H 10.993722 12.213764 13.900958 11.566661 9.466216 43 H 9.610342 11.099111 13.062650 11.485671 9.182401 44 H 5.522560 6.719480 8.685150 7.983103 5.777174 45 H 4.826460 5.503150 7.206604 6.318468 4.272227 46 H 5.800014 6.802143 8.358515 6.287328 3.970840 47 H 5.429683 6.936621 8.818336 7.499774 5.133111 48 H 6.718208 8.072403 9.857016 7.990517 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371503 6.436921 6.187930 4.651640 4.331919 47 H 4.720206 6.816434 6.074742 4.766716 4.906404 48 H 3.315797 5.104004 4.705291 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496986317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098465320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 0.000016 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2413 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 0.000005745 0.000002226 2 9 0.000002868 0.000004302 0.000002049 3 9 -0.000002807 -0.000002422 -0.000001220 4 8 -0.000000932 -0.000001313 -0.000000780 5 7 0.000005030 -0.000001223 0.000000109 6 7 0.000004674 -0.000003755 -0.000000945 7 7 0.000007414 -0.000003011 -0.000000320 8 7 -0.000001575 0.000001210 0.000000608 9 7 -0.000003581 -0.000007504 -0.000003267 10 6 0.000006124 -0.000004861 -0.000000980 11 6 0.000006304 -0.000000933 0.000000384 12 6 0.000003118 0.000000608 0.000000646 13 6 0.000000139 0.000000571 0.000000461 14 6 -0.000001071 0.000003259 0.000000959 15 6 -0.000004071 0.000003386 0.000000802 16 6 -0.000000600 0.000003092 0.000001382 17 6 -0.000000202 0.000003976 0.000001542 18 6 -0.000000851 0.000001822 0.000000118 19 6 -0.000003382 -0.000005785 -0.000002819 20 6 -0.000001656 -0.000000254 -0.000000330 21 6 -0.000000918 -0.000000007 -0.000000171 22 6 -0.000001382 -0.000001927 -0.000000853 23 6 -0.000002531 -0.000004076 -0.000001844 24 6 -0.000003426 -0.000004193 -0.000002010 25 6 -0.000002985 -0.000002310 -0.000001264 26 6 0.000000246 0.000000742 0.000000486 27 6 -0.000001106 -0.000000929 -0.000000662 28 6 -0.000001419 -0.000000680 -0.000000475 29 6 -0.000000007 0.000000942 0.000000448 30 6 0.000001444 0.000002768 0.000001064 31 6 0.000001216 0.000002852 0.000001133 32 1 0.000006622 -0.000006723 -0.000001812 33 1 0.000006859 0.000000942 0.000001194 34 1 -0.000001433 -0.000001224 -0.000000550 35 1 -0.000000154 0.000004827 0.000001791 36 1 0.000000077 0.000004885 0.000001899 37 1 0.000000159 0.000001514 0.000000632 38 1 -0.000000814 -0.000001724 -0.000000742 39 1 -0.000004453 -0.000005819 -0.000002799 40 1 -0.000003508 -0.000002518 -0.000001348 41 1 -0.000002335 -0.000002280 -0.000001141 42 1 -0.000000207 0.000001049 0.000000414 43 1 0.000002436 0.000004155 0.000001927 44 1 0.000004029 0.000002389 0.000001390 45 1 0.000003132 0.000000072 0.000000420 46 1 -0.000005040 0.000001771 0.000000089 47 1 -0.000005017 0.000005068 0.000001354 48 1 -0.000004260 0.000003526 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000073 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -6.18D-11 DEPred=-1.68D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00235 0.00321 0.00401 0.00690 Eigenvalues --- 0.00850 0.01146 0.01357 0.01687 0.01765 Eigenvalues --- 0.01829 0.01893 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02564 Eigenvalues --- 0.02599 0.02671 0.03843 0.04525 0.04723 Eigenvalues --- 0.04864 0.04976 0.05376 0.05463 0.05601 Eigenvalues --- 0.05697 0.05973 0.05988 0.06567 0.06970 Eigenvalues --- 0.07565 0.08323 0.08521 0.09619 0.12763 Eigenvalues --- 0.15088 0.15555 0.15785 0.15897 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16020 0.16083 0.16156 0.16459 0.17086 Eigenvalues --- 0.19159 0.19479 0.20734 0.22057 0.22250 Eigenvalues --- 0.22818 0.22919 0.23099 0.23607 0.24027 Eigenvalues --- 0.24250 0.24616 0.24946 0.24998 0.25092 Eigenvalues --- 0.25206 0.25757 0.25879 0.26316 0.26410 Eigenvalues --- 0.29557 0.30038 0.30520 0.31380 0.32604 Eigenvalues --- 0.33673 0.34179 0.34814 0.34954 0.35005 Eigenvalues --- 0.35074 0.35134 0.35358 0.35845 0.35949 Eigenvalues --- 0.35985 0.35994 0.36035 0.36088 0.36192 Eigenvalues --- 0.36405 0.36488 0.36614 0.37135 0.38514 Eigenvalues --- 0.39157 0.40251 0.41407 0.42364 0.42910 Eigenvalues --- 0.43196 0.43832 0.46105 0.46286 0.46866 Eigenvalues --- 0.47162 0.47418 0.47620 0.47985 0.48302 Eigenvalues --- 0.48839 0.49449 0.50463 0.52276 0.52774 Eigenvalues --- 0.53553 0.53888 0.54546 0.55827 0.60177 Eigenvalues --- 0.63647 0.67398 1.28866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.01861359D-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: 0.34221 0.65779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 -0.00000 1.97136 A16 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 -0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 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0.00000 -0.00001 -0.85098 D7 -2.93425 0.00000 -0.00001 0.00000 -0.00001 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 -0.00000 -0.00000 0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 0.00000 0.00000 -0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34737 0.00000 0.00001 0.00000 0.00001 -1.34736 D15 2.79722 0.00000 0.00001 0.00000 0.00001 2.79723 D16 0.75025 0.00000 0.00001 0.00000 0.00001 0.75026 D17 1.70800 0.00000 0.00001 0.00000 0.00001 1.70801 D18 -0.43059 0.00000 0.00001 0.00000 0.00001 -0.43058 D19 -2.47756 0.00000 0.00001 0.00000 0.00001 -2.47755 D20 -0.00288 0.00000 -0.00000 0.00000 -0.00000 -0.00288 D21 3.13049 0.00000 0.00000 -0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 -0.00000 0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 -0.00000 -3.13697 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 0.000026 0.000004 NO Predicted change in Energy=-3.525973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103193 6.706987 2 9 0 -1.697890 11.030901 3.033326 3 9 0 2.321171 9.169570 -0.074205 4 8 0 1.177291 8.315278 4.492401 5 7 0 1.079647 11.286680 4.980745 6 7 0 2.365487 11.070306 5.325327 7 7 0 2.158512 13.025109 4.211843 8 7 0 -0.480522 7.326307 6.511777 9 7 0 3.577083 4.015056 12.028576 10 6 0 2.968303 12.140099 4.843936 11 6 0 0.977191 12.448410 4.315630 12 6 0 0.046927 10.313806 5.240875 13 6 0 0.063480 9.133605 4.239531 14 6 0 -1.258149 8.319287 4.395901 15 6 0 -1.262558 7.089618 3.487104 16 6 0 -1.427921 7.895399 5.824342 17 6 0 -2.170536 7.374851 8.072303 18 6 0 -0.877214 7.027834 7.795478 19 6 0 2.820746 4.525183 11.313058 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209413 6.270641 10.078576 22 6 0 0.686330 5.659747 10.934054 23 6 0 1.889813 5.153212 10.432549 24 6 0 2.181406 5.264924 9.070386 25 6 0 1.275736 5.875560 8.223222 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221346 9.171545 1.995039 28 6 0 1.317737 9.627876 0.693658 29 6 0 0.424138 10.533358 0.153401 30 6 0 -0.604213 11.000367 0.960197 31 6 0 -0.697879 10.542427 2.259059 32 1 0 4.029012 12.289437 4.960001 33 1 0 0.037388 12.824347 3.946992 34 1 0 0.991750 7.853982 5.328305 35 1 0 -2.085138 8.975127 4.125335 36 1 0 -2.727365 7.232223 8.982032 37 1 0 -1.127653 6.672348 10.482490 38 1 0 0.464421 5.577787 11.987981 39 1 0 3.110742 4.872457 8.683987 40 1 0 1.494958 5.956818 7.169190 41 1 0 1.937649 8.464622 2.381724 42 1 0 0.534637 10.864792 -0.868133 43 1 0 -1.328730 11.713607 0.596343 44 1 0 -0.907541 10.831526 5.209490 45 1 0 0.199174 9.921048 6.243318 46 1 0 -0.412159 6.452173 3.721669 47 1 0 -2.178106 6.518184 3.627619 48 1 0 -1.197722 7.387448 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382637 3.401848 5.619258 3.012846 0.000000 6 N 6.202053 4.665389 5.724484 3.113800 1.348681 7 N 7.487712 4.498622 5.767308 4.819130 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523577 9 N 9.328367 12.568291 13.214524 9.002491 10.430035 10 C 7.364445 5.126595 5.781950 4.237989 2.077032 11 C 6.297004 3.287809 5.641607 4.141746 1.342568 12 C 3.966861 2.903771 5.893348 2.414963 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493536 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752961 3.991133 5.463720 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301202 17 C 1.711866 6.243508 9.474284 4.990796 5.951792 18 C 2.538383 6.275041 8.760628 4.097416 5.467156 19 C 8.171580 11.458464 12.308114 7.974154 9.425893 20 C 3.975438 7.546964 9.488410 4.770955 6.242646 21 C 4.688187 8.631986 10.857560 6.108095 7.267063 22 C 6.059614 9.846588 11.669333 6.984825 8.201156 23 C 6.749030 10.107786 11.256513 6.766957 8.246088 24 C 6.283989 9.205516 9.944312 5.592034 7.362105 25 C 4.971900 7.896518 8.988366 4.458804 6.311286 26 C 5.204130 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661737 28 C 7.503067 4.066513 1.344076 4.021578 4.602981 29 C 7.740954 3.611719 2.347437 4.930927 4.929547 30 C 6.833871 2.344126 3.602732 4.781205 4.368313 31 C 5.531249 1.355772 4.055061 3.669369 3.334829 32 H 8.283949 6.171984 6.163889 4.913746 3.115238 33 H 6.208896 2.657521 5.894327 4.682793 2.125880 34 H 4.138697 4.753305 5.717102 0.972602 3.451368 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132803 10.547818 6.047821 6.851442 37 H 4.410461 8.649404 11.383071 6.625190 7.512219 38 H 6.753028 10.705040 12.721822 8.011601 9.059322 39 H 7.106788 9.642580 9.787468 5.758528 7.679949 40 H 4.915187 7.283267 7.966881 3.581682 5.776609 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889346 43 H 7.269947 2.557587 4.499282 5.745264 5.020510 44 H 3.696830 2.323809 6.411249 3.345481 2.051440 45 H 3.624994 3.890331 6.706616 2.569225 2.057735 46 H 4.223775 4.805380 5.409622 2.567400 5.213753 47 H 3.538312 4.576944 6.401316 3.903343 5.931480 48 H 4.648428 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688090 0.000000 9 N 9.807041 12.012273 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863056 0.000000 11 C 2.201369 1.318663 5.760549 11.720513 2.082952 12 C 2.440317 3.587320 3.289155 9.910052 3.468047 13 C 3.198280 4.419697 2.953874 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691015 6.889050 3.133090 10.287458 6.726703 16 C 4.971820 6.463480 1.301537 8.865644 6.189140 17 C 6.463572 8.097483 2.300814 7.744381 7.716062 18 C 5.740934 7.617439 1.376349 6.843735 7.045200 19 C 8.882500 11.095700 6.465057 1.159414 9.992910 20 C 6.220573 8.289059 2.455744 5.377781 7.515903 21 C 7.229125 9.254645 3.729609 4.819514 8.482326 22 C 7.971921 10.079881 4.867802 3.501348 9.181062 23 C 7.830835 10.036740 5.070826 2.586423 9.011788 24 C 6.910991 9.155677 4.228669 3.501567 8.108644 25 C 6.047374 8.245393 2.849236 4.820622 7.316338 26 C 3.621240 4.165704 4.409946 11.310338 4.258522 27 C 4.000647 4.543397 5.167416 11.524354 4.469943 28 C 4.962937 4.962431 6.510105 12.848686 5.124495 29 C 5.550313 5.068315 7.178617 13.908598 5.572747 30 C 5.279997 4.722862 6.658383 13.739971 5.398638 31 C 4.366333 4.258643 5.336318 12.503013 4.761831 32 H 2.094531 2.144697 6.883064 10.891941 1.077440 33 H 3.224363 2.147002 6.088908 12.467760 3.140536 34 H 3.497413 5.417414 1.961283 8.143398 4.744700 35 H 5.063380 5.866720 3.314892 10.914406 6.005889 36 H 7.351157 8.954553 3.340556 7.705689 8.582058 37 H 7.624984 9.511964 4.075904 5.620153 8.858129 38 H 8.841536 10.899581 5.825723 3.483165 10.018519 39 H 7.088676 9.347329 4.861795 3.484090 8.221004 40 H 5.505035 7.690705 2.492030 5.631990 6.768347 41 H 3.954419 4.918958 4.919416 10.749331 4.542451 42 H 6.461672 5.754137 8.247091 14.916449 6.338523 43 H 6.035261 5.191602 7.413516 14.629786 6.057098 44 H 3.283770 3.899716 3.763623 10.633722 4.107086 45 H 2.618475 4.195365 2.695690 8.930857 3.814516 46 H 5.622650 7.074751 2.924634 9.531961 6.711148 47 H 6.651937 7.841406 3.442850 10.486368 7.718218 48 H 5.879857 6.795543 4.132811 11.228165 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054203 4.644521 4.772230 3.903888 4.682930 18 C 6.703044 4.263524 4.238388 3.656513 4.326014 19 C 10.730341 8.835928 8.881152 8.881423 9.192130 20 C 7.544419 5.242681 5.249811 4.912714 5.438193 21 C 8.531377 6.310010 6.508876 6.131035 6.725127 22 C 9.485466 7.381150 7.567844 7.321311 7.829416 23 C 9.563968 7.548604 7.585017 7.508316 7.869328 24 C 8.698293 6.686730 6.541365 6.558237 6.809070 25 C 7.652499 5.486564 5.287174 5.200072 5.508873 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022760 3.635860 2.525835 3.555049 3.567976 28 C 4.603267 4.771021 3.793505 4.696189 4.572090 29 C 4.614915 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384011 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702409 4.709087 5.898175 34 H 4.704730 2.636487 1.919518 2.479502 3.009348 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918816 5.584720 5.821974 4.936892 5.688606 37 H 8.707664 6.489559 6.815505 6.306822 7.009118 38 H 10.311806 8.253945 8.534815 8.253650 8.805283 39 H 9.001647 7.130937 6.869962 7.025349 7.144869 40 H 7.109968 4.979813 4.552363 4.566398 4.737604 41 H 4.531339 3.894747 2.722406 3.780364 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037378 43 H 4.437376 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087349 2.157230 2.846468 4.213120 46 H 6.183683 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534337 7.363078 28 C 6.071575 8.466910 7.874888 11.877212 8.739277 29 C 6.522923 8.911650 8.507852 12.898831 9.517896 30 C 5.829170 8.135096 7.910538 12.682274 9.047106 31 C 4.500107 6.782040 6.560218 11.426410 7.714702 32 H 7.059233 8.501410 7.732752 10.104696 8.038714 33 H 5.474130 7.182627 7.017614 11.440373 8.010757 34 H 2.470339 4.214160 3.203511 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825387 2.718476 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847958 7.102638 6.268695 9.801416 6.920520 42 H 7.580115 9.971412 9.579860 13.921148 10.586350 43 H 6.474606 8.684666 8.601621 13.555057 9.809001 44 H 3.044615 4.662559 4.599600 9.535388 5.744014 45 H 2.631774 3.929864 3.455213 7.854315 4.314535 46 H 2.745160 4.782388 4.140480 8.473143 5.014409 47 H 2.699090 4.526494 4.395805 9.382246 5.560881 48 H 3.427878 5.713611 5.374975 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053877 8.999571 7.885033 6.674434 27 C 8.706657 9.618990 9.369388 8.139038 7.046754 28 C 10.083644 11.000474 10.732934 9.484242 8.412845 29 C 10.820408 11.833990 11.694232 10.505094 9.356405 30 C 10.279640 11.387078 11.407665 10.316498 9.085669 31 C 8.923653 10.050479 10.126486 9.084959 7.825984 32 H 8.966044 9.529723 9.243953 8.345819 7.704996 33 H 8.978212 10.028542 10.214707 9.380344 8.252592 34 H 5.149255 6.027634 5.844141 4.703368 3.517861 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235136 5.267315 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087104 8.705372 7.418603 6.423742 42 H 11.894968 12.899889 12.734365 11.525820 10.396845 43 H 10.990518 12.148167 12.253520 11.212313 9.951649 44 H 6.707984 7.877712 8.206630 7.445479 6.197650 45 H 5.310519 6.356022 6.568118 5.796641 4.630872 46 H 6.362729 7.338468 7.212647 6.061758 4.842050 47 H 6.749212 7.894675 8.044761 7.085175 5.784596 48 H 7.780699 8.868333 8.852765 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138622 5.137630 5.712846 6.259579 6.255150 33 H 3.393921 4.307532 4.737183 4.448543 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234995 8.256595 9.528859 9.938521 9.113535 37 H 8.326269 9.154267 10.513624 11.135777 10.472812 38 H 10.034509 10.646451 12.028844 12.830300 12.335249 39 H 8.101014 8.172760 9.469648 10.584637 10.536086 40 H 5.845603 6.097638 7.445844 8.444684 8.270157 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360042 3.611728 4.716618 5.485254 5.324348 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795288 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717572 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388309 5.246271 0.000000 35 H 2.804265 7.004581 4.399252 3.488745 0.000000 36 H 7.763674 9.348838 8.016691 5.250535 5.199777 37 H 9.098738 9.414923 9.050809 5.696819 6.828835 38 H 10.984103 10.351090 10.832935 7.057650 8.936631 39 H 9.377305 8.350024 9.752804 4.963892 8.038058 40 H 7.067230 7.169659 7.724638 2.690968 5.585010 41 H 3.358322 5.064634 5.006821 3.154353 4.414025 42 H 3.376736 6.943156 5.222312 6.904330 5.947166 43 H 2.129381 6.933866 3.785085 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682288 3.705190 2.395451 3.255565 46 H 4.353279 7.438489 6.391984 2.552902 3.054031 47 H 4.500951 8.579681 6.691644 3.837274 2.508572 48 H 3.199571 7.595256 5.774943 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844813 10.138263 7.348355 5.422627 42 H 10.993724 12.213781 13.900972 11.566650 9.466203 43 H 9.610347 11.099127 13.062660 11.485654 9.182383 44 H 5.522573 6.719504 8.685159 7.983059 5.777128 45 H 4.826486 5.503190 7.206623 6.318415 4.272168 46 H 5.800006 6.802139 8.358520 6.287363 3.970879 47 H 5.429666 6.936603 8.818330 7.499812 5.133153 48 H 6.718199 8.072399 9.857019 7.990544 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371499 6.436918 6.187928 4.651639 4.331921 47 H 4.720203 6.816434 6.074743 4.766715 4.906407 48 H 3.315797 5.104003 4.705290 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496204991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097683993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000002 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3436. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2367 627. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000170 0.000005698 0.000002202 2 9 0.000002922 0.000004284 0.000001995 3 9 -0.000002716 -0.000002445 -0.000001304 4 8 -0.000001086 -0.000001354 -0.000000653 5 7 0.000004634 -0.000001305 0.000000088 6 7 0.000004590 -0.000003728 -0.000000855 7 7 0.000007458 -0.000003137 -0.000000282 8 7 -0.000001467 0.000001250 0.000000295 9 7 -0.000003598 -0.000007506 -0.000003284 10 6 0.000006277 -0.000004611 -0.000001108 11 6 0.000006482 -0.000000958 0.000000428 12 6 0.000003148 0.000000584 0.000000603 13 6 0.000000249 0.000000842 0.000000287 14 6 -0.000001122 0.000003181 0.000001095 15 6 -0.000004061 0.000003384 0.000000801 16 6 -0.000000970 0.000003244 0.000001034 17 6 -0.000000211 0.000004042 0.000001531 18 6 -0.000001141 0.000001697 0.000000656 19 6 -0.000003330 -0.000005824 -0.000002781 20 6 -0.000001659 -0.000000222 -0.000000313 21 6 -0.000000828 -0.000000039 -0.000000092 22 6 -0.000001329 -0.000001888 -0.000000911 23 6 -0.000002677 -0.000004005 -0.000001815 24 6 -0.000003447 -0.000004249 -0.000001998 25 6 -0.000002919 -0.000002376 -0.000001255 26 6 0.000000095 0.000000902 0.000000306 27 6 -0.000001352 -0.000000833 -0.000000402 28 6 -0.000001364 -0.000000741 -0.000000452 29 6 -0.000000092 0.000001042 0.000000374 30 6 0.000001333 0.000002732 0.000001311 31 6 0.000001554 0.000002536 0.000001199 32 1 0.000006596 -0.000006723 -0.000001784 33 1 0.000006889 0.000000881 0.000001184 34 1 -0.000001321 -0.000001187 -0.000000623 35 1 -0.000000105 0.000004753 0.000001840 36 1 0.000000132 0.000004869 0.000001888 37 1 0.000000163 0.000001595 0.000000631 38 1 -0.000000780 -0.000001684 -0.000000781 39 1 -0.000004464 -0.000005867 -0.000002811 40 1 -0.000003526 -0.000002542 -0.000001427 41 1 -0.000002294 -0.000002277 -0.000001158 42 1 -0.000000185 0.000001052 0.000000371 43 1 0.000002421 0.000004169 0.000001890 44 1 0.000004124 0.000002348 0.000001413 45 1 0.000003144 0.000000084 0.000000399 46 1 -0.000005070 0.000001770 0.000000067 47 1 -0.000005011 0.000005059 0.000001344 48 1 -0.000004252 0.000003504 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000033 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= 5.96D-11 DEPred=-3.53D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00231 0.00286 0.00353 0.00690 Eigenvalues --- 0.00845 0.01136 0.01346 0.01687 0.01755 Eigenvalues --- 0.01827 0.01888 0.01948 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02242 Eigenvalues --- 0.02251 0.02257 0.02273 0.02280 0.02282 Eigenvalues --- 0.02298 0.02313 0.02316 0.02326 0.02546 Eigenvalues --- 0.02593 0.02664 0.03812 0.04523 0.04718 Eigenvalues --- 0.04855 0.04986 0.05373 0.05452 0.05600 Eigenvalues --- 0.05696 0.05945 0.05983 0.06548 0.06904 Eigenvalues --- 0.07528 0.08260 0.08495 0.09612 0.12744 Eigenvalues --- 0.15004 0.15492 0.15771 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16019 0.16082 0.16155 0.16436 0.17094 Eigenvalues --- 0.19163 0.19466 0.20689 0.22057 0.22246 Eigenvalues --- 0.22779 0.22889 0.23097 0.23602 0.24033 Eigenvalues --- 0.24252 0.24614 0.24948 0.24996 0.25102 Eigenvalues --- 0.25213 0.25756 0.25855 0.26281 0.26413 Eigenvalues --- 0.29495 0.30033 0.30452 0.31346 0.32569 Eigenvalues --- 0.33646 0.34179 0.34793 0.34945 0.34998 Eigenvalues --- 0.35065 0.35122 0.35355 0.35842 0.35949 Eigenvalues --- 0.35985 0.35995 0.36031 0.36085 0.36181 Eigenvalues --- 0.36405 0.36488 0.36610 0.37145 0.38489 Eigenvalues --- 0.39196 0.40205 0.41391 0.42366 0.42925 Eigenvalues --- 0.43171 0.43772 0.46105 0.46288 0.46834 Eigenvalues --- 0.47090 0.47386 0.47617 0.48006 0.48300 Eigenvalues --- 0.48844 0.49406 0.50435 0.52271 0.52722 Eigenvalues --- 0.53493 0.53879 0.54549 0.55862 0.60162 Eigenvalues --- 0.63612 0.67501 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.28323146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67862 0.32138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 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 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.871874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706990 2 9 0 -1.697893 11.030897 3.033322 3 9 0 2.321177 9.169572 -0.074202 4 8 0 1.177292 8.315283 4.492404 5 7 0 1.079641 11.286684 4.980746 6 7 0 2.365481 11.070313 5.325334 7 7 0 2.158506 13.025113 4.211843 8 7 0 -0.480522 7.326305 6.511777 9 7 0 3.577081 4.015045 12.028571 10 6 0 2.968296 12.140107 4.843943 11 6 0 0.977186 12.448411 4.315627 12 6 0 0.046922 10.313808 5.240875 13 6 0 0.063480 9.133607 4.239532 14 6 0 -1.258147 8.319286 4.395901 15 6 0 -1.262552 7.089615 3.487105 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170532 7.374858 8.072306 18 6 0 -0.877212 7.027836 7.795478 19 6 0 2.820744 4.525175 11.313054 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209405 6.270653 10.078577 22 6 0 0.686337 5.659756 10.934055 23 6 0 1.889812 5.153207 10.432546 24 6 0 2.181399 5.264907 9.070381 25 6 0 1.275729 5.875546 8.223218 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221348 9.171547 1.995041 28 6 0 1.317740 9.627876 0.693660 29 6 0 0.424140 10.533356 0.153400 30 6 0 -0.604213 11.000363 0.960195 31 6 0 -0.697880 10.542424 2.259057 32 1 0 4.029005 12.289447 4.960011 33 1 0 0.037384 12.824346 3.946985 34 1 0 0.991750 7.853985 5.328307 35 1 0 -2.085138 8.975124 4.125333 36 1 0 -2.727360 7.232233 8.982036 37 1 0 -1.127639 6.672371 10.482494 38 1 0 0.464433 5.577805 11.987983 39 1 0 3.110728 4.872428 8.683979 40 1 0 1.494946 5.956795 7.169185 41 1 0 1.937653 8.464626 2.381728 42 1 0 0.534640 10.864789 -0.868134 43 1 0 -1.328732 11.713601 0.596339 44 1 0 -0.907546 10.831527 5.209486 45 1 0 0.199169 9.921052 6.243318 46 1 0 -0.412153 6.452172 3.721673 47 1 0 -2.178100 6.518180 3.627620 48 1 0 -1.197716 7.387444 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382629 3.401850 5.619258 3.012846 0.000000 6 N 6.202044 4.665391 5.724488 3.113801 1.348681 7 N 7.487704 4.498624 5.767308 4.819128 2.185702 8 N 2.551100 5.225480 7.390688 2.793616 4.523579 9 N 9.328367 12.568294 13.214520 9.002490 10.430042 10 C 7.364436 5.126599 5.781953 4.237989 2.077032 11 C 6.296997 3.287811 5.641604 4.141744 1.342568 12 C 3.966854 2.903771 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752966 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243506 9.474283 4.990794 5.951786 18 C 2.538383 6.275042 8.760627 4.097415 5.467155 19 C 8.171579 11.458467 12.308111 7.974153 9.425900 20 C 3.975438 7.546965 9.488408 4.770955 6.242647 21 C 4.688188 8.631984 10.857555 6.108091 7.267056 22 C 6.059615 9.846588 11.669328 6.984821 8.201152 23 C 6.749029 10.107789 11.256510 6.766956 8.246093 24 C 6.283989 9.205521 9.944312 5.592038 7.362118 25 C 4.971899 7.896524 8.988367 4.458809 6.311299 26 C 5.204128 2.363726 3.615442 2.349641 2.869864 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740953 3.611719 2.347437 4.930927 4.929548 30 C 6.833869 2.344126 3.602732 4.781205 4.368315 31 C 5.531246 1.355772 4.055061 3.669369 3.334830 32 H 8.283940 6.171988 6.163895 4.913746 3.115238 33 H 6.208890 2.657522 5.894321 4.682790 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132801 10.547817 6.047818 6.851435 37 H 4.410462 8.649399 11.383065 6.625183 7.512204 38 H 6.753029 10.705038 12.721816 8.011596 9.059314 39 H 7.106788 9.642588 9.787470 5.758535 7.679970 40 H 4.915185 7.283275 7.966884 3.581693 5.776631 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889348 43 H 7.269945 2.557587 4.499282 5.745263 5.020512 44 H 3.696823 2.323809 6.411248 3.345481 2.051440 45 H 3.624984 3.890331 6.706616 2.569226 2.057735 46 H 4.223779 4.805380 5.409623 2.567400 5.213753 47 H 3.538319 4.576943 6.401317 3.903343 5.931480 48 H 4.648432 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688092 0.000000 9 N 9.807047 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152130 10.863062 0.000000 11 C 2.201369 1.318663 5.760552 11.720521 2.082952 12 C 2.440317 3.587320 3.289158 9.910058 3.468047 13 C 3.198282 4.419697 2.953875 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008175 5.715089 15 C 5.691016 6.889051 3.133087 10.287452 6.726704 16 C 4.971818 6.463479 1.301537 8.865644 6.189139 17 C 6.463564 8.097476 2.300813 7.744380 7.716053 18 C 5.740931 7.617437 1.376349 6.843735 7.045197 19 C 8.882505 11.095707 6.465057 1.159414 9.992916 20 C 6.220573 8.289060 2.455743 5.377781 7.515902 21 C 7.229115 9.254637 3.729608 4.819514 8.482316 22 C 7.971913 10.079876 4.867801 3.501348 9.181054 23 C 7.830838 10.036745 5.070826 2.586422 9.011792 24 C 6.911006 9.155692 4.228669 3.501567 8.108659 25 C 6.047387 8.245406 2.849237 4.820622 7.316352 26 C 3.621243 4.165705 4.409946 11.310339 4.258525 27 C 4.000650 4.543396 5.167416 11.524353 4.469946 28 C 4.962941 4.962431 6.510105 12.848685 5.124498 29 C 5.550317 5.068317 7.178617 13.908598 5.572752 30 C 5.280002 4.722865 6.658383 13.739972 5.398642 31 C 4.366337 4.258645 5.336318 12.503014 4.761835 32 H 2.094531 2.144697 6.883065 10.891947 1.077440 33 H 3.224362 2.147002 6.088911 12.467769 3.140536 34 H 3.497415 5.417414 1.961283 8.143398 4.744700 35 H 5.063381 5.866721 3.314892 10.914406 6.005890 36 H 7.351147 8.954545 3.340556 7.705689 8.582048 37 H 7.624965 9.511948 4.075903 5.620153 8.858109 38 H 8.841523 10.899570 5.825722 3.483165 10.018506 39 H 7.088700 9.347352 4.861795 3.484090 8.221029 40 H 5.505060 7.690728 2.492031 5.631990 6.768371 41 H 3.954422 4.918957 4.919415 10.749328 4.542453 42 H 6.461677 5.754139 8.247091 14.916448 6.338528 43 H 6.035265 5.191605 7.413517 14.629788 6.057103 44 H 3.283770 3.899716 3.763627 10.633730 4.107086 45 H 2.618474 4.195365 2.695693 8.930865 3.814515 46 H 5.622651 7.074751 2.924630 9.531953 6.711149 47 H 6.651938 7.841406 3.442847 10.486360 7.718218 48 H 5.879859 6.795543 4.132808 11.228158 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054198 4.644516 4.772228 3.903888 4.682932 18 C 6.703043 4.263524 4.238387 3.656512 4.326013 19 C 10.730348 8.835934 8.881153 8.881422 9.192124 20 C 7.544421 5.242684 5.249811 4.912713 5.438190 21 C 8.531371 6.310006 6.508873 6.131034 6.725127 22 C 9.485464 7.381148 7.567842 7.321310 7.829414 23 C 9.563974 7.548609 7.585018 7.508315 7.869322 24 C 8.698307 6.686741 6.541370 6.558237 6.809062 25 C 7.652513 5.486575 5.287179 5.200072 5.508866 26 C 3.289666 2.527683 1.516853 2.516191 3.004263 27 C 4.022758 3.635860 2.525835 3.555050 3.567977 28 C 4.603265 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635841 7.563616 33 H 1.077243 2.824366 3.702407 4.709086 5.898174 34 H 4.704730 2.636489 1.919518 2.479501 3.009346 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918810 5.584714 5.821972 4.936893 5.688609 37 H 8.707651 6.489548 6.815499 6.306820 7.009120 38 H 10.311799 8.253940 8.534811 8.253649 8.805282 39 H 9.001668 7.130953 6.869970 7.025348 7.144859 40 H 7.109989 4.979831 4.552373 4.566398 4.737594 41 H 4.531336 3.894747 2.722406 3.780365 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437377 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213119 46 H 6.183682 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258217 6.734811 27 C 4.828118 7.187913 6.530278 10.534336 7.363077 28 C 6.071575 8.466909 7.874887 11.877210 8.739276 29 C 6.522922 8.911649 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910537 12.682275 9.047106 31 C 4.500106 6.782038 6.560217 11.426411 7.714703 32 H 7.059231 8.501401 7.732748 10.104701 8.038713 33 H 5.474129 7.182624 7.017614 11.440381 8.010761 34 H 2.470338 4.214157 3.203510 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677033 4.580276 2.144399 41 H 4.847957 7.102637 6.268694 9.801414 6.920518 42 H 7.580115 9.971411 9.579860 13.921147 10.586349 43 H 6.474606 8.684665 8.601621 13.555059 9.809001 44 H 3.044614 4.662556 4.599602 9.535395 5.744018 45 H 2.631772 3.929857 3.455212 7.854322 4.314538 46 H 2.745160 4.782390 4.140478 8.473135 5.014405 47 H 2.699091 4.526498 4.395805 9.382239 5.560878 48 H 3.427878 5.713613 5.374974 10.150559 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999572 7.885036 6.674438 27 C 8.706653 9.618986 9.369387 8.139040 7.046756 28 C 10.083640 11.000470 10.732933 9.484243 8.412847 29 C 10.820405 11.833986 11.694231 10.505097 9.356407 30 C 10.279637 11.387076 11.407666 10.316502 9.085672 31 C 8.923651 10.050477 10.126487 9.084964 7.825989 32 H 8.966032 9.529713 9.243956 8.345834 7.705010 33 H 8.978208 10.028541 10.214714 9.380357 8.252605 34 H 5.149251 6.027630 5.844141 4.703372 3.517865 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286427 9.087100 8.705370 7.418604 6.423744 42 H 11.894965 12.899885 12.734365 11.525822 10.396848 43 H 10.990516 12.148165 12.253521 11.212317 9.951653 44 H 6.707982 7.877713 8.206637 7.445491 6.197662 45 H 5.310514 6.356020 6.568124 5.796655 4.630886 46 H 6.362727 7.338464 7.212640 6.061748 4.842040 47 H 6.749213 7.894674 8.044754 7.085165 5.784585 48 H 7.780698 8.868331 8.852759 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137634 5.712851 6.259586 6.255156 33 H 3.393917 4.307528 4.737178 4.448538 3.558016 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528857 9.938520 9.113534 37 H 8.326263 9.154261 10.513618 11.135771 10.472807 38 H 10.034505 10.646446 12.028839 12.830295 12.335245 39 H 8.101020 8.172765 9.469652 10.584642 10.536092 40 H 5.845610 6.097643 7.445849 8.444689 8.270164 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995952 4.611065 5.522611 5.912994 5.448141 48 H 2.664145 3.038879 3.795288 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717576 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416203 5.388310 5.246270 0.000000 35 H 2.804265 7.004582 4.399252 3.488745 0.000000 36 H 7.763672 9.348827 8.016687 5.250533 5.199777 37 H 9.098732 9.414900 9.050799 5.696812 6.828834 38 H 10.984099 10.351073 10.832931 7.057645 8.936630 39 H 9.377312 8.350051 9.752823 4.963898 8.038059 40 H 7.067237 7.169685 7.724656 2.690979 5.585011 41 H 3.358322 5.064637 5.006816 3.154353 4.414025 42 H 3.376736 6.943163 5.222307 6.904330 5.947166 43 H 2.129381 6.933872 3.785083 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533723 2.451192 45 H 4.130997 4.682288 3.705190 2.395453 3.255564 46 H 4.353280 7.438491 6.391983 2.552899 3.054031 47 H 4.500951 8.579682 6.691643 3.837272 2.508572 48 H 3.199571 7.595259 5.774942 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844807 10.138257 7.348358 5.422633 42 H 10.993723 12.213775 13.900967 11.566654 9.466208 43 H 9.610346 11.099122 13.062657 11.485660 9.182390 44 H 5.522569 6.719496 8.685156 7.983075 5.777144 45 H 4.826478 5.503178 7.206618 6.318434 4.272189 46 H 5.800008 6.802140 8.358517 6.287350 3.970865 47 H 5.429671 6.936608 8.818331 7.499798 5.133137 48 H 6.718202 8.072400 9.857017 7.990534 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478323 7.181639 6.118504 1.767085 0.000000 46 H 3.371500 6.436919 6.187929 4.651639 4.331920 47 H 4.720204 6.816434 6.074743 4.766715 4.906406 48 H 3.315797 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496343318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097822318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000000 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2600 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3023 764. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000005673 0.000002228 2 9 0.000002918 0.000004298 0.000002002 3 9 -0.000002757 -0.000002428 -0.000001275 4 8 -0.000001071 -0.000001335 -0.000000627 5 7 0.000004806 -0.000001233 0.000000087 6 7 0.000004587 -0.000003731 -0.000000883 7 7 0.000007411 -0.000003067 -0.000000304 8 7 -0.000001439 0.000001323 0.000000173 9 7 -0.000003684 -0.000007440 -0.000003362 10 6 0.000006249 -0.000004756 -0.000001054 11 6 0.000006418 -0.000000967 0.000000429 12 6 0.000003172 0.000000598 0.000000608 13 6 0.000000207 0.000000761 0.000000301 14 6 -0.000001134 0.000003194 0.000001128 15 6 -0.000004064 0.000003395 0.000000826 16 6 -0.000000952 0.000003183 0.000001079 17 6 -0.000000346 0.000004077 0.000001530 18 6 -0.000001155 0.000001699 0.000000611 19 6 -0.000003114 -0.000005975 -0.000002580 20 6 -0.000001601 -0.000000259 -0.000000264 21 6 -0.000000887 -0.000000028 -0.000000073 22 6 -0.000001430 -0.000001860 -0.000000894 23 6 -0.000002694 -0.000003979 -0.000001898 24 6 -0.000003437 -0.000004221 -0.000002076 25 6 -0.000002884 -0.000002372 -0.000001288 26 6 0.000000184 0.000000853 0.000000336 27 6 -0.000001287 -0.000000857 -0.000000475 28 6 -0.000001340 -0.000000771 -0.000000444 29 6 -0.000000071 0.000001032 0.000000374 30 6 0.000001346 0.000002759 0.000001232 31 6 0.000001426 0.000002627 0.000001212 32 1 0.000006611 -0.000006715 -0.000001791 33 1 0.000006877 0.000000895 0.000001178 34 1 -0.000001314 -0.000001194 -0.000000616 35 1 -0.000000107 0.000004755 0.000001836 36 1 0.000000136 0.000004870 0.000001897 37 1 0.000000165 0.000001573 0.000000623 38 1 -0.000000787 -0.000001707 -0.000000744 39 1 -0.000004445 -0.000005855 -0.000002802 40 1 -0.000003526 -0.000002523 -0.000001416 41 1 -0.000002313 -0.000002267 -0.000001163 42 1 -0.000000188 0.000001054 0.000000373 43 1 0.000002426 0.000004167 0.000001901 44 1 0.000004089 0.000002344 0.000001406 45 1 0.000003142 0.000000075 0.000000412 46 1 -0.000005072 0.000001769 0.000000064 47 1 -0.000005010 0.000005057 0.000001341 48 1 -0.000004254 0.000003508 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002802 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 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 5.91D-12 DEPred=-5.87D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00235 0.00303 0.00350 0.00689 Eigenvalues --- 0.00843 0.01136 0.01340 0.01688 0.01761 Eigenvalues --- 0.01828 0.01889 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02325 0.02559 Eigenvalues --- 0.02598 0.02663 0.03839 0.04524 0.04721 Eigenvalues --- 0.04858 0.04981 0.05372 0.05452 0.05600 Eigenvalues --- 0.05697 0.05952 0.05978 0.06553 0.06942 Eigenvalues --- 0.07543 0.08329 0.08512 0.09608 0.12755 Eigenvalues --- 0.15061 0.15549 0.15792 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16020 0.16084 0.16156 0.16453 0.17110 Eigenvalues --- 0.19176 0.19460 0.20643 0.22057 0.22236 Eigenvalues --- 0.22822 0.22894 0.23104 0.23608 0.24020 Eigenvalues --- 0.24213 0.24621 0.24952 0.25001 0.25092 Eigenvalues --- 0.25206 0.25744 0.25881 0.26335 0.26404 Eigenvalues --- 0.29558 0.30028 0.30460 0.31361 0.32581 Eigenvalues --- 0.33647 0.34142 0.34806 0.34954 0.35000 Eigenvalues --- 0.35074 0.35130 0.35360 0.35845 0.35949 Eigenvalues --- 0.35985 0.35995 0.36031 0.36088 0.36191 Eigenvalues --- 0.36405 0.36487 0.36607 0.37134 0.38475 Eigenvalues --- 0.39159 0.40195 0.41433 0.42361 0.42920 Eigenvalues --- 0.43176 0.43785 0.46103 0.46279 0.46845 Eigenvalues --- 0.47161 0.47408 0.47621 0.47973 0.48321 Eigenvalues --- 0.48841 0.49445 0.50435 0.52209 0.52709 Eigenvalues --- 0.53510 0.53877 0.54553 0.55818 0.60175 Eigenvalues --- 0.63630 0.67360 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.78211506D-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= 1.84272060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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-0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.055567D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103198 6.706989 2 9 0 -1.697892 11.030899 3.033323 3 9 0 2.321175 9.169571 -0.074203 4 8 0 1.177292 8.315281 4.492403 5 7 0 1.079643 11.286683 4.980745 6 7 0 2.365483 11.070310 5.325331 7 7 0 2.158508 13.025111 4.211844 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577082 4.015050 12.028572 10 6 0 2.968299 12.140103 4.843941 11 6 0 0.977188 12.448411 4.315629 12 6 0 0.046924 10.313807 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258148 8.319286 4.395901 15 6 0 -1.262555 7.089616 3.487104 16 6 0 -1.427921 7.895399 5.824342 17 6 0 -2.170534 7.374856 8.072305 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820746 4.525178 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209408 6.270649 10.078577 22 6 0 0.686335 5.659753 10.934054 23 6 0 1.889813 5.153209 10.432547 24 6 0 2.181402 5.264914 9.070382 25 6 0 1.275731 5.875552 8.223219 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995040 28 6 0 1.317739 9.627876 0.693659 29 6 0 0.424139 10.533357 0.153401 30 6 0 -0.604213 11.000364 0.960196 31 6 0 -0.697879 10.542425 2.259058 32 1 0 4.029007 12.289443 4.960008 33 1 0 0.037385 12.824346 3.946988 34 1 0 0.991750 7.853983 5.328306 35 1 0 -2.085138 8.975125 4.125333 36 1 0 -2.727362 7.232230 8.982035 37 1 0 -1.127644 6.672362 10.482493 38 1 0 0.464429 5.577798 11.987982 39 1 0 3.110733 4.872439 8.683982 40 1 0 1.494951 5.956804 7.169187 41 1 0 1.937652 8.464625 2.381727 42 1 0 0.534639 10.864790 -0.868134 43 1 0 -1.328731 11.713604 0.596340 44 1 0 -0.907544 10.831526 5.209488 45 1 0 0.199170 9.921050 6.243318 46 1 0 -0.412156 6.452172 3.721672 47 1 0 -2.178102 6.518181 3.627620 48 1 0 -1.197718 7.387445 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382631 3.401849 5.619258 3.012846 0.000000 6 N 6.202047 4.665390 5.724486 3.113800 1.348681 7 N 7.487707 4.498623 5.767308 4.819129 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523578 9 N 9.328367 12.568293 13.214521 9.002490 10.430039 10 C 7.364439 5.126597 5.781951 4.237989 2.077032 11 C 6.296999 3.287810 5.641605 4.141745 1.342568 12 C 3.966856 2.903771 5.893348 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752964 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243507 9.474283 4.990795 5.951788 18 C 2.538383 6.275041 8.760628 4.097415 5.467155 19 C 8.171580 11.458466 12.308112 7.974153 9.425897 20 C 3.975438 7.546964 9.488408 4.770955 6.242646 21 C 4.688188 8.631985 10.857557 6.108092 7.267058 22 C 6.059615 9.846588 11.669330 6.984822 8.201153 23 C 6.749030 10.107787 11.256511 6.766956 8.246091 24 C 6.283989 9.205519 9.944311 5.592036 7.362113 25 C 4.971899 7.896522 8.988366 4.458807 6.311293 26 C 5.204129 2.363726 3.615442 2.349641 2.869864 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602981 29 C 7.740953 3.611719 2.347437 4.930927 4.929548 30 C 6.833869 2.344126 3.602732 4.781205 4.368314 31 C 5.531247 1.355772 4.055061 3.669369 3.334830 32 H 8.283943 6.171986 6.163892 4.913746 3.115238 33 H 6.208892 2.657522 5.894323 4.682791 2.125880 34 H 4.138696 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132802 10.547818 6.047819 6.851437 37 H 4.410462 8.649401 11.383068 6.625186 7.512210 38 H 6.753029 10.705038 12.721818 8.011597 9.059317 39 H 7.106788 9.642585 9.787469 5.758532 7.679961 40 H 4.915186 7.283271 7.966882 3.581688 5.776622 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889347 43 H 7.269945 2.557587 4.499282 5.745264 5.020511 44 H 3.696825 2.323809 6.411249 3.345481 2.051440 45 H 3.624987 3.890331 6.706616 2.569225 2.057735 46 H 4.223778 4.805380 5.409623 2.567400 5.213753 47 H 3.538317 4.576943 6.401317 3.903343 5.931481 48 H 4.648431 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688091 0.000000 9 N 9.807043 12.012277 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863059 0.000000 11 C 2.201369 1.318663 5.760551 11.720517 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198281 4.419697 2.953874 9.960631 4.224016 14 C 4.643563 5.818265 2.463259 10.008176 5.715089 15 C 5.691015 6.889051 3.133088 10.287454 6.726704 16 C 4.971818 6.463479 1.301537 8.865644 6.189139 17 C 6.463566 8.097478 2.300814 7.744381 7.716056 18 C 5.740932 7.617438 1.376349 6.843735 7.045198 19 C 8.882502 11.095703 6.465057 1.159414 9.992913 20 C 6.220573 8.289060 2.455743 5.377781 7.515902 21 C 7.229118 9.254639 3.729608 4.819514 8.482319 22 C 7.971916 10.079877 4.867802 3.501348 9.181056 23 C 7.830836 10.036742 5.070826 2.586423 9.011789 24 C 6.911000 9.155686 4.228669 3.501567 8.108653 25 C 6.047382 8.245401 2.849237 4.820622 7.316346 26 C 3.621242 4.165705 4.409946 11.310338 4.258524 27 C 4.000649 4.543396 5.167416 11.524353 4.469945 28 C 4.962939 4.962431 6.510105 12.848685 5.124497 29 C 5.550315 5.068316 7.178617 13.908597 5.572750 30 C 5.280000 4.722864 6.658383 13.739971 5.398640 31 C 4.366335 4.258644 5.336318 12.503013 4.761833 32 H 2.094531 2.144697 6.883065 10.891943 1.077440 33 H 3.224362 2.147002 6.088910 12.467765 3.140536 34 H 3.497414 5.417414 1.961283 8.143397 4.744700 35 H 5.063381 5.866720 3.314892 10.914406 6.005890 36 H 7.351150 8.954548 3.340556 7.705690 8.582051 37 H 7.624972 9.511953 4.075904 5.620153 8.858116 38 H 8.841527 10.899574 5.825722 3.483165 10.018510 39 H 7.088690 9.347343 4.861795 3.484090 8.221019 40 H 5.505050 7.690719 2.492031 5.631990 6.768362 41 H 3.954420 4.918958 4.919415 10.749329 4.542452 42 H 6.461674 5.754138 8.247091 14.916448 6.338526 43 H 6.035263 5.191604 7.413517 14.629787 6.057101 44 H 3.283770 3.899716 3.763625 10.633726 4.107086 45 H 2.618474 4.195365 2.695692 8.930862 3.814515 46 H 5.622650 7.074751 2.924631 9.531956 6.711149 47 H 6.651937 7.841406 3.442848 10.486363 7.718218 48 H 5.879858 6.795543 4.132809 11.228161 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054199 4.644518 4.772229 3.903888 4.682932 18 C 6.703043 4.263524 4.238387 3.656512 4.326013 19 C 10.730345 8.835931 8.881152 8.881422 9.192127 20 C 7.544420 5.242683 5.249811 4.912713 5.438191 21 C 8.531373 6.310007 6.508874 6.131034 6.725127 22 C 9.485464 7.381149 7.567842 7.321310 7.829415 23 C 9.563971 7.548607 7.585018 7.508315 7.869324 24 C 8.698301 6.686736 6.541368 6.558237 6.809065 25 C 7.652507 5.486570 5.287177 5.200072 5.508868 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022758 3.635860 2.525835 3.555050 3.567977 28 C 4.603265 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635840 7.563615 33 H 1.077243 2.824366 3.702408 4.709087 5.898175 34 H 4.704730 2.636488 1.919518 2.479501 3.009347 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918811 5.584716 5.821973 4.936893 5.688608 37 H 8.707655 6.489552 6.815501 6.306821 7.009120 38 H 10.311801 8.253941 8.534812 8.253650 8.805282 39 H 9.001659 7.130946 6.869966 7.025348 7.144862 40 H 7.109981 4.979824 4.552369 4.566398 4.737597 41 H 4.531337 3.894747 2.722406 3.780365 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437376 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087349 2.157230 2.846468 4.213119 46 H 6.183683 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828118 7.187914 6.530278 10.534335 7.363077 28 C 6.071575 8.466910 7.874888 11.877210 8.739277 29 C 6.522922 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135095 7.910537 12.682274 9.047106 31 C 4.500106 6.782039 6.560217 11.426410 7.714702 32 H 7.059232 8.501404 7.732749 10.104698 8.038713 33 H 5.474130 7.182624 7.017614 11.440377 8.010759 34 H 2.470338 4.214158 3.203510 7.088257 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718478 2.721971 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268694 9.801414 6.920519 42 H 7.580115 9.971411 9.579860 13.921147 10.586349 43 H 6.474606 8.684665 8.601621 13.555058 9.809001 44 H 3.044614 4.662557 4.599601 9.535392 5.744016 45 H 2.631773 3.929860 3.455213 7.854319 4.314537 46 H 2.745160 4.782389 4.140479 8.473138 5.014406 47 H 2.699091 4.526497 4.395805 9.382242 5.560879 48 H 3.427878 5.713613 5.374974 10.150561 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885035 6.674436 27 C 8.706655 9.618987 9.369387 8.139039 7.046755 28 C 10.083642 11.000471 10.732933 9.484242 8.412846 29 C 10.820406 11.833987 11.694231 10.505095 9.356406 30 C 10.279638 11.387076 11.407665 10.316500 9.085670 31 C 8.923652 10.050478 10.126486 9.084962 7.825987 32 H 8.966036 9.529716 9.243954 8.345828 7.705004 33 H 8.978209 10.028541 10.214710 9.380351 8.252600 34 H 5.149252 6.027631 5.844140 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286428 9.087101 8.705370 7.418603 6.423742 42 H 11.894966 12.899886 12.734364 11.525821 10.396846 43 H 10.990517 12.148166 12.253520 11.212316 9.951651 44 H 6.707982 7.877712 8.206634 7.445486 6.197657 45 H 5.310516 6.356020 6.568122 5.796649 4.630880 46 H 6.362728 7.338465 7.212643 6.061751 4.842043 47 H 6.749213 7.894674 8.044757 7.085169 5.784589 48 H 7.780699 8.868332 8.852761 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138624 5.137633 5.712849 6.259583 6.255154 33 H 3.393919 4.307530 4.737180 4.448540 3.558017 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528858 9.938520 9.113534 37 H 8.326265 9.154263 10.513621 11.135774 10.472809 38 H 10.034506 10.646448 12.028840 12.830296 12.335246 39 H 8.101017 8.172762 9.469650 10.584639 10.536089 40 H 5.845607 6.097641 7.445846 8.444686 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716618 5.485254 5.324348 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795289 4.214911 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717574 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388310 5.246271 0.000000 35 H 2.804265 7.004582 4.399252 3.488745 0.000000 36 H 7.763673 9.348831 8.016688 5.250533 5.199777 37 H 9.098734 9.414908 9.050802 5.696815 6.828835 38 H 10.984100 10.351078 10.832932 7.057646 8.936631 39 H 9.377309 8.350040 9.752815 4.963895 8.038059 40 H 7.067234 7.169675 7.724649 2.690974 5.585010 41 H 3.358322 5.064636 5.006818 3.154353 4.414025 42 H 3.376736 6.943160 5.222309 6.904330 5.947166 43 H 2.129381 6.933869 3.785084 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533723 2.451192 45 H 4.130997 4.682288 3.705190 2.395453 3.255565 46 H 4.353280 7.438490 6.391983 2.552900 3.054031 47 H 4.500951 8.579681 6.691644 3.837273 2.508572 48 H 3.199571 7.595258 5.774943 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844809 10.138259 7.348356 5.422630 42 H 10.993724 12.213777 13.900969 11.566652 9.466205 43 H 9.610346 11.099124 13.062658 11.485657 9.182387 44 H 5.522570 6.719499 8.685157 7.983069 5.777138 45 H 4.826481 5.503182 7.206620 6.318427 4.272181 46 H 5.800008 6.802140 8.358518 6.287355 3.970869 47 H 5.429670 6.936607 8.818331 7.499803 5.133143 48 H 6.718201 8.072400 9.857018 7.990537 5.625143 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371500 6.436919 6.187929 4.651639 4.331920 47 H 4.720204 6.816434 6.074743 4.766715 4.906406 48 H 3.315797 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496436874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097915873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 2206. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 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 0.000000153 0.000005697 0.000002229 2 9 0.000002887 0.000004304 0.000002023 3 9 -0.000002795 -0.000002410 -0.000001241 4 8 -0.000001067 -0.000001343 -0.000000651 5 7 0.000004857 -0.000001304 0.000000114 6 7 0.000004574 -0.000003671 -0.000000894 7 7 0.000007444 -0.000003029 -0.000000328 8 7 -0.000001440 0.000001278 0.000000209 9 7 -0.000003658 -0.000007464 -0.000003342 10 6 0.000006238 -0.000004828 -0.000001013 11 6 0.000006393 -0.000000951 0.000000404 12 6 0.000003162 0.000000604 0.000000614 13 6 0.000000239 0.000000732 0.000000380 14 6 -0.000001147 0.000003165 0.000001125 15 6 -0.000004059 0.000003401 0.000000824 16 6 -0.000000905 0.000003170 0.000001166 17 6 -0.000000336 0.000004084 0.000001508 18 6 -0.000001140 0.000001738 0.000000531 19 6 -0.000003253 -0.000005882 -0.000002697 20 6 -0.000001578 -0.000000261 -0.000000276 21 6 -0.000000883 -0.000000029 -0.000000047 22 6 -0.000001325 -0.000001892 -0.000000911 23 6 -0.000002661 -0.000003999 -0.000001882 24 6 -0.000003475 -0.000004237 -0.000001987 25 6 -0.000002856 -0.000002397 -0.000001283 26 6 0.000000209 0.000000809 0.000000370 27 6 -0.000001228 -0.000000869 -0.000000545 28 6 -0.000001342 -0.000000757 -0.000000461 29 6 -0.000000058 0.000001007 0.000000397 30 6 0.000001385 0.000002752 0.000001162 31 6 0.000001370 0.000002687 0.000001200 32 1 0.000006608 -0.000006701 -0.000001793 33 1 0.000006857 0.000000898 0.000001164 34 1 -0.000001346 -0.000001168 -0.000000633 35 1 -0.000000115 0.000004781 0.000001818 36 1 0.000000135 0.000004865 0.000001903 37 1 0.000000162 0.000001593 0.000000622 38 1 -0.000000784 -0.000001692 -0.000000757 39 1 -0.000004469 -0.000005860 -0.000002804 40 1 -0.000003543 -0.000002533 -0.000001409 41 1 -0.000002314 -0.000002263 -0.000001151 42 1 -0.000000194 0.000001049 0.000000390 43 1 0.000002421 0.000004162 0.000001909 44 1 0.000004067 0.000002359 0.000001401 45 1 0.000003140 0.000000068 0.000000403 46 1 -0.000005067 0.000001769 0.000000068 47 1 -0.000005011 0.000005059 0.000001342 48 1 -0.000004252 0.000003510 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000026 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 Trust test= 0.00D+00 RLast= 9.13D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00233 0.00288 0.00346 0.00688 Eigenvalues --- 0.00845 0.01135 0.01343 0.01687 0.01758 Eigenvalues --- 0.01827 0.01888 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02553 Eigenvalues --- 0.02593 0.02663 0.03828 0.04523 0.04722 Eigenvalues --- 0.04856 0.04973 0.05374 0.05453 0.05599 Eigenvalues --- 0.05696 0.05945 0.05984 0.06554 0.06926 Eigenvalues --- 0.07543 0.08303 0.08503 0.09611 0.12747 Eigenvalues --- 0.15014 0.15534 0.15760 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16019 0.16083 0.16155 0.16442 0.17103 Eigenvalues --- 0.19176 0.19464 0.20673 0.22057 0.22241 Eigenvalues --- 0.22807 0.22893 0.23100 0.23605 0.24031 Eigenvalues --- 0.24243 0.24623 0.24951 0.24998 0.25086 Eigenvalues --- 0.25206 0.25743 0.25876 0.26323 0.26383 Eigenvalues --- 0.29533 0.30028 0.30456 0.31362 0.32573 Eigenvalues --- 0.33645 0.34174 0.34807 0.34951 0.35001 Eigenvalues --- 0.35069 0.35127 0.35358 0.35843 0.35949 Eigenvalues --- 0.35985 0.35995 0.36033 0.36086 0.36188 Eigenvalues --- 0.36405 0.36488 0.36607 0.37125 0.38508 Eigenvalues --- 0.39128 0.40185 0.41409 0.42362 0.42917 Eigenvalues --- 0.43174 0.43786 0.46103 0.46280 0.46839 Eigenvalues --- 0.47124 0.47403 0.47619 0.47980 0.48305 Eigenvalues --- 0.48840 0.49443 0.50453 0.52219 0.52712 Eigenvalues --- 0.53497 0.53864 0.54542 0.55825 0.60177 Eigenvalues --- 0.63634 0.67441 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.46618618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11214142D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 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-3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79722 D16 0.75026 -0.00000 0.00000 -0.00001 -0.00001 0.75025 D17 1.70801 -0.00000 0.00000 -0.00001 -0.00001 1.70800 D18 -0.43058 -0.00000 0.00000 -0.00001 -0.00001 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00001 -0.00001 -2.47756 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 -0.00000 0.00000 -0.00000 -0.00000 -3.13837 D30 1.25015 -0.00000 0.00000 -0.00001 -0.00001 1.25015 D31 -2.92182 0.00000 0.00000 -0.00001 -0.00001 -2.92183 D32 -0.81061 0.00000 0.00000 -0.00001 -0.00001 -0.81061 D33 -2.92531 -0.00000 0.00000 -0.00000 -0.00000 -2.92532 D34 -0.81410 -0.00000 0.00000 -0.00000 -0.00000 -0.81411 D35 1.29711 0.00000 0.00000 -0.00000 -0.00000 1.29711 D36 -0.84150 -0.00000 0.00000 -0.00000 -0.00000 -0.84151 D37 1.26971 -0.00000 0.00000 -0.00000 -0.00000 1.26970 D38 -2.90226 -0.00000 0.00000 -0.00000 -0.00000 -2.90227 D39 -0.98073 -0.00000 0.00000 -0.00000 -0.00000 -0.98073 D40 1.14420 -0.00000 0.00000 -0.00000 -0.00000 1.14420 D41 -3.07581 -0.00000 0.00000 -0.00000 -0.00000 -3.07581 D42 -3.08320 -0.00000 0.00000 -0.00000 -0.00000 -3.08320 D43 -0.95828 -0.00000 0.00000 -0.00000 -0.00000 -0.95828 D44 1.10489 -0.00000 0.00000 -0.00000 -0.00000 1.10489 D45 1.07365 -0.00000 0.00000 0.00000 0.00000 1.07365 D46 -3.08461 0.00000 0.00000 -0.00000 -0.00000 -3.08461 D47 -1.02144 -0.00000 0.00000 -0.00000 -0.00000 -1.02144 D48 0.08549 -0.00000 0.00000 -0.00000 -0.00000 0.08549 D49 -3.06278 -0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 0.00000 0.00000 -0.00000 -0.00000 2.17400 D51 -0.97428 0.00000 0.00000 -0.00000 -0.00000 -0.97428 D52 -2.00618 -0.00000 0.00000 -0.00000 -0.00000 -2.00618 D53 1.12873 -0.00000 0.00000 -0.00000 -0.00000 1.12873 D54 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02062 D55 3.11470 -0.00000 0.00000 0.00000 0.00000 3.11470 D56 -1.07335 -0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10455 D58 0.98953 0.00000 0.00000 0.00000 0.00000 0.98953 D59 3.08466 0.00000 0.00000 0.00000 0.00000 3.08467 D60 3.09661 -0.00000 0.00000 0.00000 0.00000 3.09661 D61 -1.09250 -0.00000 0.00000 0.00000 0.00000 -1.09249 D62 1.00264 -0.00000 0.00000 0.00000 0.00000 1.00264 D63 2.29997 -0.00000 0.00000 -0.00002 -0.00002 2.29995 D64 -0.85169 -0.00000 0.00000 -0.00002 -0.00002 -0.85171 D65 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0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 -0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000028 0.000004 NO Predicted change in Energy=-8.333571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103221 6.706997 2 9 0 -1.697902 11.030886 3.033309 3 9 0 2.321194 9.169579 -0.074191 4 8 0 1.177295 8.315295 4.492413 5 7 0 1.079627 11.286693 4.980749 6 7 0 2.365463 11.070332 5.325357 7 7 0 2.158493 13.025121 4.211847 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577077 4.015016 12.028555 10 6 0 2.968280 12.140124 4.843965 11 6 0 0.977175 12.448414 4.315619 12 6 0 0.046909 10.313815 5.240872 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262540 7.089609 3.487108 16 6 0 -1.427918 7.895401 5.824342 17 6 0 -2.170523 7.374879 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820742 4.525152 11.313042 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209384 6.270684 10.078582 22 6 0 0.686357 5.659780 10.934056 23 6 0 1.889811 5.153192 10.432537 24 6 0 2.181380 5.264862 9.070365 25 6 0 1.275712 5.875509 8.223206 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171552 1.995047 28 6 0 1.317751 9.627878 0.693665 29 6 0 0.424146 10.533350 0.153399 30 6 0 -0.604214 11.000352 0.960187 31 6 0 -0.697883 10.542417 2.259050 32 1 0 4.028985 12.289472 4.960048 33 1 0 0.037376 12.824340 3.946959 34 1 0 0.991751 7.853994 5.328313 35 1 0 -2.085139 8.975115 4.125327 36 1 0 -2.727347 7.232262 8.982047 37 1 0 -1.127601 6.672433 10.482506 38 1 0 0.464468 5.577853 11.987990 39 1 0 3.110693 4.872353 8.683956 40 1 0 1.494914 5.956734 7.169168 41 1 0 1.937665 8.464638 2.381740 42 1 0 0.534648 10.864780 -0.868136 43 1 0 -1.328736 11.713584 0.596325 44 1 0 -0.907561 10.831530 5.209476 45 1 0 0.199149 9.921062 6.243318 46 1 0 -0.412138 6.452172 3.721681 47 1 0 -2.178084 6.518169 3.627621 48 1 0 -1.197700 7.387435 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849584 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215469 4.784576 0.000000 5 N 5.382606 3.401856 5.619259 3.012843 0.000000 6 N 6.202017 4.665402 5.724503 3.113803 1.348681 7 N 7.487683 4.498635 5.767304 4.819121 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523584 9 N 9.328367 12.568304 13.214507 9.002488 10.430058 10 C 7.364410 5.126611 5.781965 4.237987 2.077032 11 C 6.296979 3.287818 5.641594 4.141736 1.342568 12 C 3.966833 2.903772 5.893347 2.414963 1.442450 13 C 3.993447 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752978 3.991132 5.463723 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955923 4.301197 17 C 1.711866 6.243502 9.474280 4.990787 5.951767 18 C 2.538383 6.275043 8.760623 4.097410 5.467149 19 C 8.171579 11.458477 12.308099 7.974151 9.425914 20 C 3.975438 7.546969 9.488402 4.770951 6.242648 21 C 4.688189 8.631980 10.857542 6.108077 7.267036 22 C 6.059616 9.846587 11.669314 6.984809 8.201139 23 C 6.749029 10.107796 11.256500 6.766953 8.246104 24 C 6.283987 9.205537 9.944308 5.592046 7.362152 25 C 4.971897 7.896539 8.988366 4.458819 6.311331 26 C 5.204123 2.363727 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344075 4.021578 4.602984 29 C 7.740951 3.611719 2.347437 4.930927 4.929553 30 C 6.833865 2.344126 3.602732 4.781205 4.368321 31 C 5.531241 1.355772 4.055061 3.669369 3.334836 32 H 8.283912 6.172001 6.163914 4.913746 3.115238 33 H 6.208877 2.657522 5.894298 4.682779 2.125880 34 H 4.138688 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359798 6.090118 3.348669 4.011344 36 H 2.442362 7.132796 10.547815 6.047810 6.851412 37 H 4.410464 8.649386 11.383047 6.625161 7.512162 38 H 6.753030 10.705032 12.721797 8.011578 9.059288 39 H 7.106786 9.642610 9.787472 5.758552 7.680022 40 H 4.915182 7.283297 7.966891 3.581719 5.776686 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889352 43 H 7.269940 2.557587 4.499282 5.745264 5.020519 44 H 3.696804 2.323808 6.411246 3.345481 2.051440 45 H 3.624956 3.890330 6.706617 2.569227 2.057734 46 H 4.223790 4.805379 5.409626 2.567402 5.213752 47 H 3.538340 4.576942 6.401319 3.903344 5.931481 48 H 4.648444 3.724839 4.678733 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688096 0.000000 9 N 9.807056 12.012298 7.606811 0.000000 10 C 1.318932 1.355930 6.152131 10.863073 0.000000 11 C 2.201369 1.318663 5.760558 11.720541 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468046 13 C 3.198286 4.419695 2.953877 9.960635 4.224018 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889050 3.133079 10.287435 6.726707 16 C 4.971812 6.463476 1.301537 8.865643 6.189133 17 C 6.463536 8.097458 2.300814 7.744381 7.716028 18 C 5.740918 7.617431 1.376349 6.843734 7.045185 19 C 8.882512 11.095721 6.465056 1.159414 9.992923 20 C 6.220565 8.289060 2.455743 5.377780 7.515895 21 C 7.229080 9.254612 3.729606 4.819514 8.482281 22 C 7.971886 10.079858 4.867800 3.501348 9.181026 23 C 7.830841 10.036755 5.070825 2.586422 9.011795 24 C 6.911039 9.155728 4.228669 3.501567 8.108693 25 C 6.047418 8.245439 2.849237 4.820622 7.316383 26 C 3.621255 4.165706 4.409947 11.310339 4.258534 27 C 4.000664 4.543393 5.167414 11.524347 4.469955 28 C 4.962958 4.962430 6.510103 12.848677 5.124512 29 C 5.550335 5.068322 7.178616 13.908594 5.572769 30 C 5.280018 4.722873 6.658384 13.739974 5.398659 31 C 4.366351 4.258652 5.336320 12.503018 4.761848 32 H 2.094531 2.144697 6.883065 10.891953 1.077440 33 H 3.224362 2.147002 6.088919 12.467793 3.140536 34 H 3.497416 5.417411 1.961282 8.143396 4.744699 35 H 5.063384 5.866724 3.314893 10.914407 6.005894 36 H 7.351113 8.954522 3.340556 7.705689 8.582016 37 H 7.624906 9.511899 4.075900 5.620154 8.858048 38 H 8.841480 10.899538 5.825720 3.483165 10.018461 39 H 7.088759 9.347410 4.861796 3.484089 8.221090 40 H 5.505122 7.690785 2.492032 5.631990 6.768433 41 H 3.954432 4.918949 4.919413 10.749318 4.542457 42 H 6.461694 5.754144 8.247090 14.916443 6.338546 43 H 6.035281 5.191617 7.413519 14.629792 6.057122 44 H 3.283769 3.899718 3.763639 10.633752 4.107086 45 H 2.618470 4.195365 2.695702 8.930887 3.814513 46 H 5.622655 7.074749 2.924619 9.531931 6.711151 47 H 6.651941 7.841406 3.442838 10.486341 7.718221 48 H 5.879866 6.795544 4.132801 11.228141 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054184 4.644503 4.772222 3.903889 4.682939 18 C 6.703041 4.263522 4.238385 3.656511 4.326010 19 C 10.730366 8.835949 8.881155 8.881419 9.192109 20 C 7.544426 5.242689 5.249811 4.912712 5.438183 21 C 8.531355 6.309994 6.508863 6.131031 6.725126 22 C 9.485454 7.381143 7.567835 7.321307 7.829409 23 C 9.563988 7.548622 7.585020 7.508312 7.869309 24 C 8.698342 6.686771 6.541381 6.558235 6.809042 25 C 7.652545 5.486605 5.287191 5.200071 5.508846 26 C 3.289661 2.527683 1.516853 2.516192 3.004263 27 C 4.022748 3.635859 2.525835 3.555051 3.567979 28 C 4.603256 4.771021 3.793505 4.696190 4.572092 29 C 4.614909 5.106162 4.334264 5.072575 5.081129 30 C 3.982035 4.384012 3.832055 4.406800 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702399 4.709083 5.898167 34 H 4.704727 2.636492 1.919519 2.479500 3.009343 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918793 5.584698 5.821964 4.936893 5.688617 37 H 8.707614 6.489519 6.815481 6.306816 7.009125 38 H 10.311777 8.253925 8.534799 8.253646 8.805280 39 H 9.001721 7.130996 6.869989 7.025347 7.144832 40 H 7.110043 4.979879 4.552397 4.566397 4.737565 41 H 4.531325 3.894746 2.722406 3.780366 3.654292 42 H 5.438294 6.153165 5.413616 6.115860 6.037380 43 H 4.437380 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496365 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417686 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530275 10.534330 7.363073 28 C 6.071575 8.466907 7.874884 11.877203 8.739272 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829169 8.135092 7.910536 12.682277 9.047106 31 C 4.500106 6.782034 6.560217 11.426415 7.714704 32 H 7.059225 8.501371 7.732732 10.104704 8.038702 33 H 5.474130 7.182617 7.017617 11.440403 8.010770 34 H 2.470336 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102633 6.268689 9.801404 6.920512 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474606 8.684662 8.601620 13.555063 9.809003 44 H 3.044616 4.662547 4.599606 9.535416 5.744029 45 H 2.631766 3.929837 3.455209 7.854342 4.314544 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699092 4.526511 4.395804 9.382221 5.560871 48 H 3.427878 5.713619 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053866 8.999571 7.885044 6.674447 27 C 8.706641 9.618974 9.369381 8.139042 7.046760 28 C 10.083629 11.000458 10.732926 9.484244 8.412849 29 C 10.820395 11.833977 11.694228 10.505100 9.356412 30 C 10.279630 11.387070 11.407667 10.316510 9.085680 31 C 8.923644 10.050472 10.126490 9.084974 7.825999 32 H 8.965990 9.529677 9.243954 8.345867 7.705040 33 H 8.978201 10.028540 10.214732 9.380392 8.252637 34 H 5.149238 6.027619 5.844138 4.703379 3.517875 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705361 7.418603 6.423745 42 H 11.894955 12.899876 12.734360 11.525824 10.396851 43 H 10.990510 12.148161 12.253524 11.212327 9.951662 44 H 6.707978 7.877715 8.206655 7.445523 6.197693 45 H 5.310500 6.356014 6.568141 5.796692 4.630923 46 H 6.362723 7.338455 7.212621 6.061721 4.842014 47 H 6.749218 7.894672 8.044739 7.085138 5.784559 48 H 7.780696 8.868325 8.852745 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137649 5.712871 6.259609 6.255178 33 H 3.393903 4.307508 4.737157 4.448520 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234988 8.256590 9.528855 9.938517 9.113531 37 H 8.326246 9.154243 10.513601 11.135756 10.472792 38 H 10.034492 10.646430 12.028822 12.830281 12.335235 39 H 8.101035 8.172773 9.469658 10.584651 10.536106 40 H 5.845629 6.097657 7.445859 8.444701 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360044 3.611731 4.716621 5.485256 5.324349 47 H 3.995952 4.611067 5.522613 5.912994 5.448141 48 H 2.664145 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932033 4.152755 0.000000 34 H 4.416204 5.388309 5.246266 0.000000 35 H 2.804265 7.004586 4.399252 3.488744 0.000000 36 H 7.763668 9.348790 8.016679 5.250525 5.199778 37 H 9.098717 9.414831 9.050773 5.696792 6.828832 38 H 10.984089 10.351018 10.832920 7.057630 8.936630 39 H 9.377329 8.350114 9.752872 4.963914 8.038061 40 H 7.067255 7.169748 7.724704 2.691006 5.585013 41 H 3.358322 5.064647 5.006796 3.154351 4.414026 42 H 3.376736 6.943189 5.222289 6.904329 5.947167 43 H 2.129381 6.933895 3.785074 6.532442 4.530476 44 H 2.971963 5.153377 2.541288 3.533727 2.451192 45 H 4.130997 4.682285 3.705193 2.395458 3.255560 46 H 4.353280 7.438494 6.391975 2.552896 3.054031 47 H 4.500950 8.579686 6.691639 3.837270 2.508572 48 H 3.199570 7.595267 5.774932 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844787 10.138238 7.348363 5.422645 42 H 10.993722 12.213760 13.900953 11.566662 9.466218 43 H 9.610343 11.099109 13.062649 11.485676 9.182406 44 H 5.522558 6.719475 8.685150 7.983118 5.777189 45 H 4.826454 5.503142 7.206602 6.318486 4.272247 46 H 5.800016 6.802143 8.358512 6.287316 3.970827 47 H 5.429687 6.936625 8.818336 7.499761 5.133097 48 H 6.718210 8.072404 9.857014 7.990508 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478324 7.181640 6.118504 1.767085 0.000000 46 H 3.371503 6.436920 6.187929 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766715 4.906403 48 H 3.315799 5.104004 4.705290 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496872094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098351088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2574 499. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000059 0.000005705 0.000002191 2 9 0.000002968 0.000004278 0.000001963 3 9 -0.000002641 -0.000002485 -0.000001364 4 8 -0.000001018 -0.000001336 -0.000000688 5 7 0.000004639 -0.000001208 0.000000050 6 7 0.000004632 -0.000003819 -0.000000856 7 7 0.000007458 -0.000003163 -0.000000246 8 7 -0.000001475 0.000001223 0.000000470 9 7 -0.000003591 -0.000007503 -0.000003267 10 6 0.000006237 -0.000004519 -0.000001158 11 6 0.000006492 -0.000001011 0.000000469 12 6 0.000003136 0.000000545 0.000000605 13 6 0.000000173 0.000000834 0.000000205 14 6 -0.000001060 0.000003255 0.000001043 15 6 -0.000004080 0.000003390 0.000000801 16 6 -0.000000947 0.000003212 0.000001075 17 6 -0.000000098 0.000003977 0.000001483 18 6 -0.000001047 0.000001677 0.000000672 19 6 -0.000003248 -0.000005869 -0.000002732 20 6 -0.000001715 -0.000000196 -0.000000361 21 6 -0.000000835 -0.000000027 -0.000000225 22 6 -0.000001437 -0.000001879 -0.000000885 23 6 -0.000002691 -0.000004001 -0.000001817 24 6 -0.000003394 -0.000004221 -0.000002069 25 6 -0.000003053 -0.000002292 -0.000001251 26 6 0.000000064 0.000000951 0.000000302 27 6 -0.000001375 -0.000000840 -0.000000347 28 6 -0.000001448 -0.000000695 -0.000000409 29 6 -0.000000084 0.000001051 0.000000353 30 6 0.000001324 0.000002723 0.000001383 31 6 0.000001554 0.000002532 0.000001184 32 1 0.000006588 -0.000006741 -0.000001795 33 1 0.000006903 0.000000902 0.000001208 34 1 -0.000001338 -0.000001240 -0.000000564 35 1 -0.000000117 0.000004750 0.000001842 36 1 0.000000118 0.000004891 0.000001887 37 1 0.000000166 0.000001542 0.000000635 38 1 -0.000000789 -0.000001713 -0.000000760 39 1 -0.000004424 -0.000005852 -0.000002811 40 1 -0.000003493 -0.000002528 -0.000001404 41 1 -0.000002292 -0.000002292 -0.000001174 42 1 -0.000000189 0.000001054 0.000000366 43 1 0.000002432 0.000004168 0.000001886 44 1 0.000004123 0.000002348 0.000001410 45 1 0.000003148 0.000000096 0.000000421 46 1 -0.000005059 0.000001770 0.000000074 47 1 -0.000005015 0.000005051 0.000001346 48 1 -0.000004260 0.000003507 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002802 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 0.000000041 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 4.77D-11 DEPred=-8.33D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00234 0.00309 0.00350 0.00689 Eigenvalues --- 0.00843 0.01140 0.01347 0.01687 0.01760 Eigenvalues --- 0.01829 0.01892 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02283 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02561 Eigenvalues --- 0.02597 0.02669 0.03842 0.04524 0.04724 Eigenvalues --- 0.04856 0.04982 0.05371 0.05454 0.05600 Eigenvalues --- 0.05697 0.05956 0.05984 0.06560 0.06954 Eigenvalues --- 0.07551 0.08318 0.08518 0.09609 0.12756 Eigenvalues --- 0.15030 0.15543 0.15792 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16020 0.16084 0.16156 0.16451 0.17101 Eigenvalues --- 0.19176 0.19480 0.20656 0.22057 0.22238 Eigenvalues --- 0.22814 0.22892 0.23101 0.23607 0.24028 Eigenvalues --- 0.24236 0.24621 0.24951 0.24999 0.25090 Eigenvalues --- 0.25209 0.25752 0.25885 0.26362 0.26406 Eigenvalues --- 0.29551 0.30033 0.30471 0.31360 0.32569 Eigenvalues --- 0.33678 0.34172 0.34810 0.34953 0.35001 Eigenvalues --- 0.35073 0.35131 0.35354 0.35845 0.35949 Eigenvalues --- 0.35986 0.35996 0.36033 0.36086 0.36189 Eigenvalues --- 0.36405 0.36488 0.36620 0.37163 0.38499 Eigenvalues --- 0.39176 0.40219 0.41431 0.42372 0.42926 Eigenvalues --- 0.43165 0.43782 0.46112 0.46285 0.46855 Eigenvalues --- 0.47141 0.47398 0.47619 0.47984 0.48313 Eigenvalues --- 0.48843 0.49453 0.50450 0.52226 0.52716 Eigenvalues --- 0.53526 0.53888 0.54552 0.55830 0.60169 Eigenvalues --- 0.63608 0.67410 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.54363789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78220684D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85098 -0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 0.00000 0.00000 -0.00001 -0.00001 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.376463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902600 8.103189 6.706985 2 9 0 -1.697887 11.030902 3.033330 3 9 0 2.321170 9.169572 -0.074207 4 8 0 1.177291 8.315273 4.492399 5 7 0 1.079649 11.286678 4.980743 6 7 0 2.365492 11.070300 5.325314 7 7 0 2.158509 13.025111 4.211844 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577083 4.015063 12.028580 10 6 0 2.968304 12.140097 4.843925 11 6 0 0.977188 12.448411 4.315637 12 6 0 0.046931 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258148 8.319286 4.395900 15 6 0 -1.262560 7.089617 3.487102 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170538 7.374847 8.072301 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820746 4.525189 11.313062 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209415 6.270640 10.078576 22 6 0 0.686328 5.659747 10.934055 23 6 0 1.889812 5.153215 10.432551 24 6 0 2.181407 5.264929 9.070389 25 6 0 1.275736 5.875563 8.223224 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221345 9.171545 1.995038 28 6 0 1.317737 9.627878 0.693658 29 6 0 0.424138 10.533363 0.153403 30 6 0 -0.604211 11.000370 0.960201 31 6 0 -0.697877 10.542428 2.259062 32 1 0 4.029014 12.289434 4.959982 33 1 0 0.037383 12.824351 3.947008 34 1 0 0.991750 7.853977 5.328303 35 1 0 -2.085137 8.975127 4.125335 36 1 0 -2.727368 7.232218 8.982030 37 1 0 -1.127657 6.672344 10.482489 38 1 0 0.464418 5.577786 11.987981 39 1 0 3.110744 4.872463 8.683991 40 1 0 1.494960 5.956821 7.169193 41 1 0 1.937649 8.464620 2.381722 42 1 0 0.534637 10.864798 -0.868131 43 1 0 -1.328728 11.713612 0.596348 44 1 0 -0.907537 10.831522 5.209494 45 1 0 0.199181 9.921044 6.243318 46 1 0 -0.412162 6.452171 3.721667 47 1 0 -2.178109 6.518185 3.627618 48 1 0 -1.197724 7.387448 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647029 4.215468 4.784577 0.000000 5 N 5.382640 3.401844 5.619256 3.012849 0.000000 6 N 6.202060 4.665382 5.724471 3.113799 1.348681 7 N 7.487714 4.498616 5.767310 4.819136 2.185702 8 N 2.551100 5.225476 7.390690 2.793616 4.523576 9 N 9.328367 12.568287 13.214527 9.002491 10.430032 10 C 7.364450 5.126588 5.781940 4.237992 2.077032 11 C 6.297004 3.287806 5.641613 4.141753 1.342568 12 C 3.966864 2.903770 5.893347 2.414964 1.442451 13 C 3.993459 2.856060 4.868962 1.405054 2.493537 14 C 2.844649 3.066403 5.789332 2.437354 3.822663 15 C 3.752959 3.991133 5.463722 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301203 17 C 1.711866 6.243506 9.474285 4.990798 5.951795 18 C 2.538384 6.275039 8.760630 4.097417 5.467157 19 C 8.171580 11.458460 12.308118 7.974154 9.425890 20 C 3.975438 7.546961 9.488412 4.770956 6.242645 21 C 4.688188 8.631983 10.857562 6.108097 7.267064 22 C 6.059614 9.846585 11.669336 6.984826 8.201156 23 C 6.749030 10.107782 11.256516 6.766957 8.246086 24 C 6.283989 9.205512 9.944315 5.592034 7.362101 25 C 4.971900 7.896515 8.988369 4.458804 6.311283 26 C 5.204130 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602978 29 C 7.740954 3.611719 2.347437 4.930927 4.929543 30 C 6.833870 2.344125 3.602732 4.781205 4.368309 31 C 5.531249 1.355772 4.055061 3.669369 3.334825 32 H 8.283957 6.171976 6.163873 4.913748 3.115238 33 H 6.208892 2.657523 5.894342 4.682801 2.125880 34 H 4.138699 4.753304 5.717102 0.972602 3.451370 35 H 2.844896 2.359798 6.090116 3.348669 4.011342 36 H 2.442361 7.132802 10.547819 6.047822 6.851446 37 H 4.410461 8.649402 11.383074 6.625193 7.512222 38 H 6.753028 10.705037 12.721825 8.011603 9.059323 39 H 7.106788 9.642576 9.787472 5.758527 7.679944 40 H 4.915187 7.283263 7.966883 3.581680 5.776605 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269946 2.557587 4.499282 5.745263 5.020505 44 H 3.696830 2.323810 6.411250 3.345481 2.051439 45 H 3.625000 3.890331 6.706614 2.569225 2.057736 46 H 4.223773 4.805380 5.409624 2.567399 5.213754 47 H 3.538308 4.576943 6.401318 3.903342 5.931480 48 H 4.648426 3.724841 4.678732 3.271873 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688091 0.000000 9 N 9.807043 12.012272 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863059 0.000000 11 C 2.201369 1.318663 5.760548 11.720508 2.082952 12 C 2.440317 3.587320 3.289153 9.910046 3.468047 13 C 3.198277 4.419699 2.953873 9.960629 4.224015 14 C 4.643561 5.818265 2.463259 10.008177 5.715088 15 C 5.691012 6.889052 3.133091 10.287462 6.726702 16 C 4.971822 6.463481 1.301537 8.865644 6.189142 17 C 6.463581 8.097485 2.300813 7.744381 7.716069 18 C 5.740941 7.617440 1.376349 6.843735 7.045206 19 C 8.882503 11.095699 6.465057 1.159414 9.992914 20 C 6.220579 8.289060 2.455743 5.377781 7.515908 21 C 7.229134 9.254647 3.729609 4.819514 8.482334 22 C 7.971929 10.079882 4.867802 3.501348 9.181069 23 C 7.830839 10.036740 5.070826 2.586422 9.011792 24 C 6.910992 9.155677 4.228669 3.501567 8.108646 25 C 6.047375 8.245392 2.849236 4.820622 7.316340 26 C 3.621232 4.165705 4.409945 11.310338 4.258517 27 C 4.000636 4.543399 5.167417 11.524356 4.469936 28 C 4.962924 4.962431 6.510106 12.848688 5.124484 29 C 5.550299 5.068312 7.178617 13.908599 5.572735 30 C 5.279985 4.722857 6.658382 13.739970 5.398626 31 C 4.366324 4.258639 5.336317 12.503010 4.761822 32 H 2.094531 2.144697 6.883068 10.891948 1.077440 33 H 3.224362 2.147002 6.088905 12.467752 3.140536 34 H 3.497415 5.417419 1.961284 8.143398 4.744703 35 H 5.063379 5.866718 3.314892 10.914406 6.005887 36 H 7.351167 8.954556 3.340556 7.705690 8.582066 37 H 7.624996 9.511967 4.075905 5.620153 8.858139 38 H 8.841545 10.899583 5.825723 3.483165 10.018528 39 H 7.088674 9.347327 4.861795 3.484090 8.221003 40 H 5.505032 7.690704 2.492030 5.631990 6.768346 41 H 3.954410 4.918964 4.919418 10.749334 4.542448 42 H 6.461658 5.754133 8.247091 14.916450 6.338510 43 H 6.035249 5.191595 7.413516 14.629784 6.057086 44 H 3.283771 3.899715 3.763618 10.633714 4.107086 45 H 2.618478 4.195365 2.695688 8.930850 3.814517 46 H 5.622648 7.074755 2.924637 9.531966 6.711149 47 H 6.651935 7.841407 3.442853 10.486373 7.718217 48 H 5.879852 6.795544 4.132812 11.228169 6.761071 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439274 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054202 4.644522 4.772231 3.903888 4.682929 18 C 6.703042 4.263523 4.238388 3.656513 4.326015 19 C 10.730336 8.835923 8.881150 8.881423 9.192134 20 C 7.544417 5.242679 5.249810 4.912714 5.438195 21 C 8.531374 6.310008 6.508876 6.131035 6.725129 22 C 9.485463 7.381147 7.567844 7.321311 7.829418 23 C 9.563964 7.548600 7.585016 7.508316 7.869330 24 C 8.698289 6.686724 6.541364 6.558238 6.809073 25 C 7.652496 5.486558 5.287173 5.200073 5.508876 26 C 3.289672 2.527683 1.516852 2.516191 3.004263 27 C 4.022766 3.635859 2.525834 3.555050 3.567977 28 C 4.603272 4.771020 3.793505 4.696189 4.572092 29 C 4.614918 5.106161 4.334264 5.072574 5.081130 30 C 3.982035 4.384010 3.832054 4.406799 4.702408 31 C 3.266208 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702415 4.709089 5.898180 34 H 4.704735 2.636487 1.919518 2.479502 3.009348 35 H 4.634410 2.753579 2.157479 1.089607 2.153862 36 H 7.918815 5.584722 5.821975 4.936892 5.688605 37 H 8.707663 6.489559 6.815506 6.306822 7.009119 38 H 10.311803 8.253942 8.534815 8.253651 8.805284 39 H 9.001643 7.130930 6.869960 7.025349 7.144873 40 H 7.109965 4.979806 4.552361 4.566399 4.737608 41 H 4.531347 3.894747 2.722406 3.780365 3.654289 42 H 5.438302 6.153164 5.413615 6.115859 6.037380 43 H 4.437374 5.042177 4.676267 5.095393 5.453638 44 H 2.639224 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087349 2.157230 2.846470 4.213121 46 H 6.183687 4.175039 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722773 10.258216 6.734811 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874890 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829169 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426408 7.714701 32 H 7.059236 8.501420 7.732759 10.104704 8.038723 33 H 5.474128 7.182621 7.017609 11.440365 8.010752 34 H 2.470340 4.214161 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721970 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920523 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474605 8.684665 8.601620 13.555055 9.808999 44 H 3.044612 4.662557 4.599596 9.535380 5.744008 45 H 2.631776 3.929868 3.455213 7.854308 4.314532 46 H 2.745161 4.782387 4.140481 8.473147 5.014412 47 H 2.699091 4.526493 4.395807 9.382251 5.560883 48 H 3.427878 5.713610 5.374976 10.150568 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053877 8.999571 7.885032 6.674434 27 C 8.706659 9.618991 9.369389 8.139039 7.046755 28 C 10.083646 11.000476 10.732936 9.484243 8.412847 29 C 10.820409 11.833990 11.694232 10.505095 9.356405 30 C 10.279639 11.387077 11.407664 10.316497 9.085668 31 C 8.923652 10.050478 10.126484 9.084958 7.825983 32 H 8.966056 9.529735 9.243961 8.345824 7.705000 33 H 8.978205 10.028534 10.214699 9.380338 8.252587 34 H 5.149257 6.027635 5.844141 4.703367 3.517860 35 H 6.802474 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235137 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286434 9.087107 8.705375 7.418606 6.423744 42 H 11.894969 12.899889 12.734366 11.525821 10.396847 43 H 10.990516 12.148165 12.253518 11.212312 9.951647 44 H 6.707979 7.877706 8.206623 7.445472 6.197643 45 H 5.310518 6.356018 6.568112 5.796633 4.630865 46 H 6.362731 7.338470 7.212651 6.061763 4.842054 47 H 6.749214 7.894677 8.044765 7.085180 5.784600 48 H 7.780700 8.868335 8.852767 7.736757 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138614 5.137620 5.712831 6.259563 6.255135 33 H 3.393931 4.307546 4.737197 4.448556 3.558029 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234995 8.256596 9.528859 9.938521 9.113534 37 H 8.326270 9.154269 10.513626 11.135778 10.472811 38 H 10.034509 10.646453 12.028846 12.830300 12.335248 39 H 8.101013 8.172761 9.469650 10.584638 10.536085 40 H 5.845602 6.097638 7.445845 8.444684 8.270157 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611730 4.716620 5.485256 5.324350 47 H 3.995952 4.611066 5.522612 5.912995 5.448143 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717561 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388312 5.246275 0.000000 35 H 2.804265 7.004578 4.399252 3.488746 0.000000 36 H 7.763673 9.348850 8.016685 5.250537 5.199776 37 H 9.098737 9.414937 9.050802 5.696821 6.828834 38 H 10.984101 10.351103 10.832927 7.057651 8.936630 39 H 9.377303 8.350025 9.752798 4.963890 8.038058 40 H 7.067228 7.169660 7.724634 2.690966 5.585010 41 H 3.358322 5.064626 5.006834 3.154354 4.414025 42 H 3.376736 6.943138 5.222325 6.904331 5.947165 43 H 2.129381 6.933850 3.785092 6.532442 4.530475 44 H 2.971966 5.153378 2.541281 3.533720 2.451192 45 H 4.130997 4.682291 3.705187 2.395451 3.255568 46 H 4.353281 7.438488 6.391991 2.552902 3.054030 47 H 4.500952 8.579679 6.691648 3.837274 2.508572 48 H 3.199572 7.595251 5.774951 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844816 10.138266 7.348356 5.422629 42 H 10.993724 12.213781 13.900973 11.566652 9.466204 43 H 9.610346 11.099126 13.062658 11.485652 9.182382 44 H 5.522572 6.719501 8.685154 7.983051 5.777120 45 H 4.826491 5.503191 7.206621 6.318406 4.272160 46 H 5.800005 6.802140 8.358522 6.287368 3.970884 47 H 5.429664 6.936603 8.818331 7.499818 5.133158 48 H 6.718198 8.072399 9.857020 7.990548 5.625153 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371500 6.436921 6.187930 4.651638 4.331921 47 H 4.720204 6.816436 6.074744 4.766714 4.906409 48 H 3.315797 5.104005 4.705292 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497253178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098732163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2385 616. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000158 0.000005701 0.000002243 2 9 0.000002845 0.000004339 0.000002054 3 9 -0.000002829 -0.000002395 -0.000001216 4 8 -0.000001062 -0.000001369 -0.000000586 5 7 0.000004711 -0.000001300 0.000000127 6 7 0.000004663 -0.000003709 -0.000000838 7 7 0.000007407 -0.000003094 -0.000000280 8 7 -0.000001462 0.000001328 0.000000175 9 7 -0.000003678 -0.000007457 -0.000003376 10 6 0.000006243 -0.000004773 -0.000001066 11 6 0.000006427 -0.000000922 0.000000303 12 6 0.000003145 0.000000596 0.000000609 13 6 0.000000262 0.000000839 0.000000425 14 6 -0.000001121 0.000003176 0.000001133 15 6 -0.000004063 0.000003371 0.000000819 16 6 -0.000000905 0.000003119 0.000001147 17 6 -0.000000326 0.000004103 0.000001590 18 6 -0.000001184 0.000001707 0.000000458 19 6 -0.000003182 -0.000005930 -0.000002608 20 6 -0.000001587 -0.000000247 -0.000000278 21 6 -0.000000860 -0.000000059 -0.000000018 22 6 -0.000001378 -0.000001849 -0.000000900 23 6 -0.000002692 -0.000003977 -0.000001893 24 6 -0.000003514 -0.000004217 -0.000002089 25 6 -0.000002800 -0.000002418 -0.000001260 26 6 0.000000217 0.000000785 0.000000372 27 6 -0.000001218 -0.000000886 -0.000000548 28 6 -0.000001344 -0.000000749 -0.000000531 29 6 -0.000000031 0.000000990 0.000000404 30 6 0.000001374 0.000002757 0.000001162 31 6 0.000001414 0.000002654 0.000001151 32 1 0.000006610 -0.000006712 -0.000001773 33 1 0.000006867 0.000000898 0.000001167 34 1 -0.000001339 -0.000001127 -0.000000692 35 1 -0.000000120 0.000004777 0.000001828 36 1 0.000000132 0.000004859 0.000001908 37 1 0.000000158 0.000001606 0.000000632 38 1 -0.000000779 -0.000001696 -0.000000756 39 1 -0.000004459 -0.000005866 -0.000002798 40 1 -0.000003541 -0.000002543 -0.000001398 41 1 -0.000002311 -0.000002253 -0.000001141 42 1 -0.000000186 0.000001045 0.000000401 43 1 0.000002412 0.000004171 0.000001908 44 1 0.000004105 0.000002344 0.000001422 45 1 0.000003154 0.000000043 0.000000380 46 1 -0.000005081 0.000001780 0.000000063 47 1 -0.000005008 0.000005066 0.000001345 48 1 -0.000004244 0.000003499 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002803 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 0.000000036 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= -2.32D-11 DEPred=-1.38D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00232 0.00287 0.00348 0.00689 Eigenvalues --- 0.00843 0.01135 0.01339 0.01687 0.01758 Eigenvalues --- 0.01827 0.01887 0.01948 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02281 0.02282 Eigenvalues --- 0.02297 0.02313 0.02316 0.02326 0.02552 Eigenvalues --- 0.02594 0.02663 0.03827 0.04523 0.04723 Eigenvalues --- 0.04855 0.04977 0.05372 0.05452 0.05599 Eigenvalues --- 0.05696 0.05942 0.05981 0.06551 0.06916 Eigenvalues --- 0.07540 0.08301 0.08495 0.09607 0.12746 Eigenvalues --- 0.14981 0.15528 0.15771 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16019 0.16083 0.16156 0.16445 0.17107 Eigenvalues --- 0.19174 0.19474 0.20673 0.22057 0.22239 Eigenvalues --- 0.22801 0.22888 0.23101 0.23607 0.24032 Eigenvalues --- 0.24231 0.24628 0.24952 0.24998 0.25088 Eigenvalues --- 0.25213 0.25753 0.25874 0.26341 0.26406 Eigenvalues --- 0.29525 0.30026 0.30468 0.31349 0.32553 Eigenvalues --- 0.33673 0.34178 0.34804 0.34950 0.34998 Eigenvalues --- 0.35068 0.35125 0.35353 0.35843 0.35949 Eigenvalues --- 0.35987 0.35996 0.36034 0.36084 0.36184 Eigenvalues --- 0.36405 0.36488 0.36607 0.37174 0.38517 Eigenvalues --- 0.39141 0.40221 0.41415 0.42380 0.42919 Eigenvalues --- 0.43176 0.43778 0.46104 0.46277 0.46847 Eigenvalues --- 0.47108 0.47387 0.47621 0.47990 0.48308 Eigenvalues --- 0.48840 0.49441 0.50457 0.52195 0.52725 Eigenvalues --- 0.53491 0.53860 0.54540 0.55823 0.60180 Eigenvalues --- 0.63626 0.67447 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.87577535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13614337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -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 0.000220 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.774412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103222 6.706997 2 9 0 -1.697904 11.030885 3.033309 3 9 0 2.321194 9.169580 -0.074191 4 8 0 1.177295 8.315296 4.492412 5 7 0 1.079626 11.286694 4.980750 6 7 0 2.365461 11.070333 5.325363 7 7 0 2.158495 13.025120 4.211847 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577076 4.015014 12.028554 10 6 0 2.968279 12.140124 4.843970 11 6 0 0.977176 12.448413 4.315617 12 6 0 0.046908 10.313815 5.240872 13 6 0 0.063478 9.133612 4.239533 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262538 7.089608 3.487108 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170522 7.374881 8.072313 18 6 0 -0.877207 7.027843 7.795480 19 6 0 2.820741 4.525150 11.313041 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209382 6.270687 10.078583 22 6 0 0.686358 5.659783 10.934056 23 6 0 1.889811 5.153191 10.432537 24 6 0 2.181378 5.264858 9.070365 25 6 0 1.275711 5.875506 8.223205 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221356 9.171554 1.995046 28 6 0 1.317750 9.627879 0.693664 29 6 0 0.424145 10.533350 0.153398 30 6 0 -0.604215 11.000351 0.960186 31 6 0 -0.697884 10.542416 2.259050 32 1 0 4.028984 12.289472 4.960056 33 1 0 0.037378 12.824338 3.946954 34 1 0 0.991752 7.853996 5.328313 35 1 0 -2.085139 8.975113 4.125326 36 1 0 -2.727346 7.232264 8.982047 37 1 0 -1.127598 6.672439 10.482506 38 1 0 0.464470 5.577858 11.987990 39 1 0 3.110691 4.872347 8.683955 40 1 0 1.494912 5.956729 7.169167 41 1 0 1.937665 8.464640 2.381740 42 1 0 0.534647 10.864780 -0.868137 43 1 0 -1.328738 11.713583 0.596325 44 1 0 -0.907562 10.831530 5.209475 45 1 0 0.199147 9.921062 6.243318 46 1 0 -0.412136 6.452171 3.721682 47 1 0 -2.178082 6.518168 3.627620 48 1 0 -1.197698 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382604 3.401858 5.619260 3.012842 0.000000 6 N 6.202013 4.665404 5.724509 3.113803 1.348681 7 N 7.487682 4.498637 5.767303 4.819119 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523584 9 N 9.328367 12.568305 13.214509 9.002489 10.430059 10 C 7.364407 5.126614 5.781969 4.237986 2.077032 11 C 6.296978 3.287819 5.641591 4.141734 1.342568 12 C 3.966831 2.903772 5.893348 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752979 3.991132 5.463722 2.909594 5.033113 16 C 1.731160 4.206426 7.104369 2.955923 4.301197 17 C 1.711866 6.243501 9.474280 4.990787 5.951765 18 C 2.538383 6.275042 8.760623 4.097410 5.467148 19 C 8.171579 11.458477 12.308100 7.974152 9.425915 20 C 3.975438 7.546969 9.488402 4.770951 6.242647 21 C 4.688189 8.631979 10.857542 6.108077 7.267033 22 C 6.059615 9.846586 11.669314 6.984809 8.201137 23 C 6.749029 10.107797 11.256501 6.766954 8.246104 24 C 6.283987 9.205538 9.944310 5.592048 7.362154 25 C 4.971897 7.896540 8.988367 4.458820 6.311333 26 C 5.204122 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833864 2.344125 3.602732 4.781205 4.368323 31 C 5.531240 1.355772 4.055061 3.669369 3.334837 32 H 8.283909 6.172005 6.163921 4.913746 3.115238 33 H 6.208877 2.657522 5.894291 4.682776 2.125880 34 H 4.138688 4.753306 5.717100 0.972602 3.451368 35 H 2.844896 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132795 10.547815 6.047810 6.851410 37 H 4.410464 8.649384 11.383046 6.625160 7.512158 38 H 6.753030 10.705031 12.721797 8.011578 9.059285 39 H 7.106786 9.642613 9.787474 5.758555 7.680026 40 H 4.915181 7.283299 7.966893 3.581722 5.776690 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889354 43 H 7.269939 2.557587 4.499282 5.745263 5.020521 44 H 3.696803 2.323807 6.411245 3.345481 2.051440 45 H 3.624953 3.890330 6.706618 2.569227 2.057734 46 H 4.223791 4.805380 5.409626 2.567402 5.213752 47 H 3.538342 4.576942 6.401319 3.903344 5.931481 48 H 4.648445 3.724839 4.678733 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807055 12.012298 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863071 0.000000 11 C 2.201369 1.318663 5.760558 11.720542 2.082952 12 C 2.440317 3.587320 3.289167 9.910076 3.468047 13 C 3.198287 4.419694 2.953877 9.960636 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691021 6.889050 3.133078 10.287434 6.726708 16 C 4.971810 6.463475 1.301537 8.865643 6.189132 17 C 6.463532 8.097456 2.300814 7.744380 7.716024 18 C 5.740914 7.617430 1.376349 6.843734 7.045182 19 C 8.882510 11.095720 6.465056 1.159414 9.992921 20 C 6.220562 8.289059 2.455743 5.377780 7.515893 21 C 7.229074 9.254609 3.729606 4.819514 8.482275 22 C 7.971881 10.079855 4.867799 3.501348 9.181021 23 C 7.830839 10.036754 5.070825 2.586423 9.011793 24 C 6.911039 9.155729 4.228669 3.501567 8.108693 25 C 6.047419 8.245440 2.849237 4.820622 7.316383 26 C 3.621259 4.165705 4.409947 11.310340 4.258537 27 C 4.000668 4.543392 5.167415 11.524348 4.469958 28 C 4.962963 4.962430 6.510103 12.848678 5.124516 29 C 5.550340 5.068323 7.178616 13.908595 5.572774 30 C 5.280023 4.722876 6.658384 13.739975 5.398664 31 C 4.366354 4.258654 5.336320 12.503019 4.761852 32 H 2.094531 2.144697 6.883063 10.891949 1.077440 33 H 3.224362 2.147002 6.088920 12.467795 3.140536 34 H 3.497415 5.417408 1.961283 8.143397 4.744697 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351108 8.954520 3.340556 7.705689 8.582011 37 H 7.624898 9.511894 4.075900 5.620154 8.858041 38 H 8.841474 10.899534 5.825720 3.483165 10.018454 39 H 7.088762 9.347413 4.861796 3.484089 8.221092 40 H 5.505126 7.690788 2.492033 5.631990 6.768436 41 H 3.954436 4.918947 4.919413 10.749320 4.542459 42 H 6.461700 5.754146 8.247090 14.916445 6.338552 43 H 6.035286 5.191621 7.413519 14.629793 6.057127 44 H 3.283769 3.899718 3.763640 10.633754 4.107086 45 H 2.618469 4.195365 2.695702 8.930889 3.814512 46 H 5.622656 7.074748 2.924618 9.531929 6.711151 47 H 6.651941 7.841406 3.442838 10.486340 7.718221 48 H 5.879868 6.795544 4.132800 11.228139 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054183 4.644501 4.772221 3.903889 4.682940 18 C 6.703041 4.263522 4.238385 3.656511 4.326010 19 C 10.730367 8.835951 8.881156 8.881419 9.192108 20 C 7.544426 5.242689 5.249811 4.912712 5.438183 21 C 8.531353 6.309993 6.508863 6.131031 6.725125 22 C 9.485453 7.381142 7.567834 7.321307 7.829409 23 C 9.563988 7.548623 7.585021 7.508312 7.869308 24 C 8.698344 6.686773 6.541383 6.558235 6.809040 25 C 7.652547 5.486607 5.287193 5.200071 5.508845 26 C 3.289660 2.527683 1.516853 2.516192 3.004263 27 C 4.022746 3.635859 2.525835 3.555051 3.567979 28 C 4.603254 4.771021 3.793505 4.696190 4.572092 29 C 4.614908 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704725 2.636491 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157480 1.089607 2.153863 36 H 7.918792 5.584696 5.821964 4.936893 5.688618 37 H 8.707610 6.489516 6.815479 6.306816 7.009126 38 H 10.311775 8.253924 8.534798 8.253645 8.805280 39 H 9.001725 7.131000 6.869991 7.025348 7.144830 40 H 7.110046 4.979883 4.552399 4.566398 4.737563 41 H 4.531321 3.894746 2.722406 3.780366 3.654292 42 H 5.438293 6.153165 5.413616 6.115860 6.037379 43 H 4.437381 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663870 4.134554 45 H 3.272440 1.087350 2.157229 2.846464 4.213116 46 H 6.183677 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498511 2.163458 1.088352 48 H 5.818378 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258218 6.734809 27 C 4.828118 7.187909 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500105 6.782034 6.560216 11.426416 7.714704 32 H 7.059224 8.501367 7.732728 10.104700 8.038698 33 H 5.474130 7.182618 7.017618 11.440405 8.010771 34 H 2.470336 4.214150 3.203505 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144398 41 H 4.847957 7.102633 6.268690 9.801405 6.920513 42 H 7.580115 9.971408 9.579858 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555064 9.809002 44 H 3.044616 4.662546 4.599606 9.535418 5.744029 45 H 2.631765 3.929834 3.455208 7.854344 4.314544 46 H 2.745159 4.782395 4.140473 8.473113 5.014393 47 H 2.699093 4.526512 4.395805 9.382220 5.560870 48 H 3.427878 5.713620 5.374971 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999572 7.885046 6.674448 27 C 8.706641 9.618974 9.369382 8.139044 7.046762 28 C 10.083628 11.000458 10.732927 9.484245 8.412851 29 C 10.820395 11.833977 11.694229 10.505102 9.356413 30 C 10.279629 11.387069 11.407668 10.316511 9.085682 31 C 8.923643 10.050472 10.126490 9.084975 7.826000 32 H 8.965982 9.529671 9.243950 8.345867 7.705039 33 H 8.978201 10.028541 10.214734 9.380395 8.252640 34 H 5.149238 6.027619 5.844139 4.703381 3.517876 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087085 8.705361 7.418605 6.423746 42 H 11.894954 12.899875 12.734361 11.525826 10.396852 43 H 10.990509 12.148161 12.253525 11.212329 9.951663 44 H 6.707977 7.877715 8.206656 7.445526 6.197695 45 H 5.310498 6.356013 6.568142 5.796694 4.630925 46 H 6.362722 7.338455 7.212620 6.061719 4.842012 47 H 6.749218 7.894673 8.044738 7.085136 5.784557 48 H 7.780696 8.868324 8.852744 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138641 5.137653 5.712877 6.259616 6.255184 33 H 3.393899 4.307503 4.737150 4.448514 3.557998 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113530 37 H 8.326244 9.154242 10.513600 11.135754 10.472790 38 H 10.034491 10.646429 12.028822 12.830281 12.335234 39 H 8.101037 8.172776 9.469660 10.584654 10.536108 40 H 5.845631 6.097659 7.445862 8.444703 8.270181 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360045 3.611732 4.716621 5.485256 5.324349 47 H 3.995952 4.611067 5.522612 5.912994 5.448140 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388307 5.246264 0.000000 35 H 2.804265 7.004588 4.399253 3.488745 0.000000 36 H 7.763667 9.348784 8.016680 5.250525 5.199778 37 H 9.098715 9.414822 9.050772 5.696791 6.828831 38 H 10.984088 10.351009 10.832920 7.057629 8.936629 39 H 9.377331 8.350116 9.752876 4.963916 8.038062 40 H 7.067257 7.169751 7.724707 2.691009 5.585013 41 H 3.358322 5.064650 5.006791 3.154352 4.414026 42 H 3.376736 6.943197 5.222283 6.904329 5.947167 43 H 2.129381 6.933901 3.785071 6.532442 4.530476 44 H 2.971962 5.153377 2.541290 3.533727 2.451193 45 H 4.130997 4.682283 3.705194 2.395458 3.255560 46 H 4.353280 7.438495 6.391973 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837270 2.508572 48 H 3.199570 7.595269 5.774930 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844786 10.138238 7.348366 5.422647 42 H 10.993721 12.213758 13.900953 11.566664 9.466220 43 H 9.610341 11.099107 13.062648 11.485678 9.182408 44 H 5.522557 6.719473 8.685149 7.983122 5.777193 45 H 4.826452 5.503138 7.206600 6.318491 4.272252 46 H 5.800016 6.802143 8.358512 6.287313 3.970824 47 H 5.429688 6.936626 8.818337 7.499758 5.133094 48 H 6.718211 8.072404 9.857014 7.990506 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371504 6.436921 6.187929 4.651640 4.331919 47 H 4.720207 6.816434 6.074741 4.766716 4.906403 48 H 3.315798 5.104004 4.705290 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496888683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098367680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000003 0.000016 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000102 0.000005678 0.000002208 2 9 0.000002945 0.000004284 0.000001981 3 9 -0.000002694 -0.000002463 -0.000001320 4 8 -0.000000974 -0.000001292 -0.000000718 5 7 0.000004885 -0.000001178 0.000000083 6 7 0.000004612 -0.000003797 -0.000000925 7 7 0.000007425 -0.000003075 -0.000000295 8 7 -0.000001449 0.000001232 0.000000355 9 7 -0.000003631 -0.000007472 -0.000003305 10 6 0.000006169 -0.000004687 -0.000001048 11 6 0.000006416 -0.000001012 0.000000458 12 6 0.000003167 0.000000584 0.000000625 13 6 0.000000123 0.000000673 0.000000260 14 6 -0.000001077 0.000003258 0.000001075 15 6 -0.000004094 0.000003412 0.000000816 16 6 -0.000000945 0.000003213 0.000001142 17 6 -0.000000260 0.000004013 0.000001485 18 6 -0.000001033 0.000001734 0.000000593 19 6 -0.000003245 -0.000005871 -0.000002719 20 6 -0.000001657 -0.000000244 -0.000000301 21 6 -0.000000894 -0.000000012 -0.000000160 22 6 -0.000001409 -0.000001902 -0.000000892 23 6 -0.000002632 -0.000004028 -0.000001852 24 6 -0.000003391 -0.000004228 -0.000002006 25 6 -0.000002982 -0.000002316 -0.000001284 26 6 0.000000167 0.000000868 0.000000338 27 6 -0.000001285 -0.000000875 -0.000000444 28 6 -0.000001403 -0.000000731 -0.000000390 29 6 -0.000000067 0.000001034 0.000000363 30 6 0.000001336 0.000002756 0.000001282 31 6 0.000001394 0.000002667 0.000001180 32 1 0.000006611 -0.000006728 -0.000001804 33 1 0.000006879 0.000000923 0.000001197 34 1 -0.000001369 -0.000001259 -0.000000540 35 1 -0.000000107 0.000004767 0.000001822 36 1 0.000000117 0.000004891 0.000001891 37 1 0.000000174 0.000001534 0.000000626 38 1 -0.000000799 -0.000001712 -0.000000741 39 1 -0.000004441 -0.000005840 -0.000002808 40 1 -0.000003502 -0.000002519 -0.000001410 41 1 -0.000002317 -0.000002276 -0.000001172 42 1 -0.000000193 0.000001058 0.000000366 43 1 0.000002440 0.000004158 0.000001902 44 1 0.000004057 0.000002367 0.000001396 45 1 0.000003140 0.000000086 0.000000433 46 1 -0.000005041 0.000001760 0.000000079 47 1 -0.000005007 0.000005056 0.000001345 48 1 -0.000004260 0.000003511 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= -4.41D-11 DEPred=-1.77D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00170 0.00234 0.00313 0.00354 0.00689 Eigenvalues --- 0.00844 0.01141 0.01348 0.01688 0.01760 Eigenvalues --- 0.01829 0.01894 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02283 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02560 Eigenvalues --- 0.02597 0.02670 0.03844 0.04525 0.04725 Eigenvalues --- 0.04857 0.04978 0.05372 0.05455 0.05599 Eigenvalues --- 0.05697 0.05959 0.05985 0.06559 0.06965 Eigenvalues --- 0.07551 0.08328 0.08511 0.09610 0.12759 Eigenvalues --- 0.15005 0.15551 0.15792 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16020 0.16085 0.16157 0.16459 0.17102 Eigenvalues --- 0.19181 0.19481 0.20687 0.22057 0.22238 Eigenvalues --- 0.22820 0.22895 0.23105 0.23608 0.24029 Eigenvalues --- 0.24243 0.24626 0.24951 0.24999 0.25083 Eigenvalues --- 0.25214 0.25749 0.25887 0.26373 0.26417 Eigenvalues --- 0.29562 0.30029 0.30480 0.31371 0.32559 Eigenvalues --- 0.33678 0.34162 0.34819 0.34954 0.35001 Eigenvalues --- 0.35072 0.35129 0.35359 0.35845 0.35949 Eigenvalues --- 0.35987 0.35996 0.36033 0.36085 0.36190 Eigenvalues --- 0.36405 0.36488 0.36617 0.37163 0.38508 Eigenvalues --- 0.39155 0.40226 0.41430 0.42377 0.42924 Eigenvalues --- 0.43188 0.43786 0.46112 0.46280 0.46854 Eigenvalues --- 0.47138 0.47396 0.47620 0.47984 0.48312 Eigenvalues --- 0.48841 0.49459 0.50472 0.52231 0.52737 Eigenvalues --- 0.53530 0.53870 0.54546 0.55821 0.60176 Eigenvalues --- 0.63615 0.67405 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.14509544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69589493D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000049 0.000004 NO Predicted change in Energy=-2.338502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902603 8.103180 6.706982 2 9 0 -1.697882 11.030906 3.033336 3 9 0 2.321166 9.169571 -0.074210 4 8 0 1.177290 8.315266 4.492395 5 7 0 1.079654 11.286674 4.980741 6 7 0 2.365500 11.070292 5.325297 7 7 0 2.158508 13.025111 4.211843 8 7 0 -0.480523 7.326307 6.511778 9 7 0 3.577085 4.015076 12.028587 10 6 0 2.968309 12.140091 4.843910 11 6 0 0.977188 12.448412 4.315644 12 6 0 0.046936 10.313798 5.240878 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258150 8.319287 4.395900 15 6 0 -1.262565 7.089619 3.487101 16 6 0 -1.427922 7.895397 5.824341 17 6 0 -2.170542 7.374838 8.072298 18 6 0 -0.877217 7.027829 7.795477 19 6 0 2.820747 4.525198 11.313067 20 6 0 0.069089 6.385299 8.712484 21 6 0 -0.209422 6.270630 10.078574 22 6 0 0.686321 5.659741 10.934055 23 6 0 1.889813 5.153221 10.432555 24 6 0 2.181413 5.264943 9.070394 25 6 0 1.275741 5.875574 8.223228 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221344 9.171542 1.995036 28 6 0 1.317735 9.627878 0.693657 29 6 0 0.424139 10.533367 0.153405 30 6 0 -0.604209 11.000376 0.960205 31 6 0 -0.697874 10.542431 2.259065 32 1 0 4.029021 12.289425 4.959957 33 1 0 0.037379 12.824356 3.947028 34 1 0 0.991749 7.853972 5.328301 35 1 0 -2.085137 8.975131 4.125337 36 1 0 -2.727373 7.232206 8.982025 37 1 0 -1.127669 6.672325 10.482485 38 1 0 0.464407 5.577773 11.987980 39 1 0 3.110755 4.872487 8.683999 40 1 0 1.494970 5.956839 7.169198 41 1 0 1.937645 8.464615 2.381718 42 1 0 0.534638 10.864804 -0.868128 43 1 0 -1.328723 11.713621 0.596355 44 1 0 -0.907531 10.831518 5.209499 45 1 0 0.199190 9.921039 6.243319 46 1 0 -0.412169 6.452170 3.721663 47 1 0 -2.178116 6.518189 3.627616 48 1 0 -1.197730 7.387452 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849599 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647031 4.215468 4.784577 0.000000 5 N 5.382649 3.401839 5.619253 3.012852 0.000000 6 N 6.202073 4.665374 5.724455 3.113798 1.348681 7 N 7.487721 4.498608 5.767313 4.819143 2.185702 8 N 2.551100 5.225474 7.390691 2.793616 4.523575 9 N 9.328367 12.568281 13.214531 9.002490 10.430025 10 C 7.364462 5.126579 5.781927 4.237995 2.077032 11 C 6.297009 3.287801 5.641622 4.141760 1.342568 12 C 3.966872 2.903769 5.893346 2.414964 1.442451 13 C 3.993462 2.856060 4.868962 1.405054 2.493537 14 C 2.844649 3.066403 5.789333 2.437354 3.822663 15 C 3.752954 3.991133 5.463722 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301204 17 C 1.711866 6.243507 9.474286 4.990800 5.951803 18 C 2.538384 6.275038 8.760632 4.097418 5.467160 19 C 8.171580 11.458455 12.308121 7.974154 9.425885 20 C 3.975438 7.546958 9.488415 4.770957 6.242645 21 C 4.688187 8.631983 10.857567 6.108101 7.267070 22 C 6.059614 9.846583 11.669341 6.984829 8.201160 23 C 6.749030 10.107778 11.256520 6.766957 8.246082 24 C 6.283990 9.205506 9.944316 5.592031 7.362090 25 C 4.971900 7.896509 8.988370 4.458800 6.311273 26 C 5.204132 2.363726 3.615442 2.349641 2.869859 27 C 6.352226 3.613472 2.343372 2.640446 3.661734 28 C 7.503068 4.066513 1.344076 4.021578 4.602975 29 C 7.740955 3.611719 2.347437 4.930927 4.929538 30 C 6.833872 2.344126 3.602732 4.781205 4.368303 31 C 5.531251 1.355772 4.055061 3.669369 3.334820 32 H 8.283970 6.171965 6.163854 4.913749 3.115238 33 H 6.208892 2.657523 5.894361 4.682810 2.125880 34 H 4.138701 4.753303 5.717103 0.972602 3.451372 35 H 2.844897 2.359798 6.090116 3.348669 4.011340 36 H 2.442360 7.132803 10.547821 6.047825 6.851455 37 H 4.410461 8.649404 11.383080 6.625199 7.512235 38 H 6.753028 10.705036 12.721831 8.011608 9.059330 39 H 7.106789 9.642568 9.787472 5.758520 7.679927 40 H 4.915188 7.283256 7.966882 3.581671 5.776588 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889337 43 H 7.269948 2.557588 4.499282 5.745263 5.020499 44 H 3.696836 2.323811 6.411251 3.345481 2.051439 45 H 3.625012 3.890331 6.706613 2.569225 2.057736 46 H 4.223769 4.805380 5.409625 2.567398 5.213755 47 H 3.538300 4.576943 6.401319 3.903342 5.931480 48 H 4.648421 3.724840 4.678733 3.271873 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688090 0.000000 9 N 9.807043 12.012268 7.606814 0.000000 10 C 1.318932 1.355930 6.152133 10.863059 0.000000 11 C 2.201369 1.318663 5.760546 11.720499 2.082952 12 C 2.440317 3.587320 3.289149 9.910037 3.468047 13 C 3.198274 4.419701 2.953871 9.960627 4.224013 14 C 4.643560 5.818265 2.463260 10.008178 5.715086 15 C 5.691009 6.889053 3.133095 10.287469 6.726700 16 C 4.971826 6.463482 1.301537 8.865645 6.189146 17 C 6.463595 8.097491 2.300813 7.744381 7.716081 18 C 5.740949 7.617443 1.376349 6.843735 7.045213 19 C 8.882505 11.095695 6.465058 1.159414 9.992915 20 C 6.220586 8.289061 2.455744 5.377781 7.515914 21 C 7.229150 9.254655 3.729609 4.819514 8.482349 22 C 7.971942 10.079888 4.867803 3.501348 9.181082 23 C 7.830842 10.036737 5.070827 2.586422 9.011795 24 C 6.910985 9.155667 4.228669 3.501567 8.108639 25 C 6.047369 8.245384 2.849237 4.820622 7.316334 26 C 3.621221 4.165705 4.409945 11.310337 4.258509 27 C 4.000623 4.543402 5.167417 11.524357 4.469927 28 C 4.962909 4.962431 6.510107 12.848690 5.124472 29 C 5.550283 5.068308 7.178617 13.908599 5.572719 30 C 5.279971 4.722849 6.658381 13.739968 5.398611 31 C 4.366312 4.258633 5.336315 12.503008 4.761810 32 H 2.094531 2.144697 6.883072 10.891953 1.077440 33 H 3.224363 2.147002 6.088901 12.467740 3.140536 34 H 3.497415 5.417424 1.961284 8.143397 4.744706 35 H 5.063376 5.866715 3.314891 10.914406 6.005884 36 H 7.351185 8.954564 3.340556 7.705690 8.582082 37 H 7.625020 9.511982 4.075905 5.620153 8.858162 38 H 8.841564 10.899593 5.825723 3.483165 10.018546 39 H 7.088658 9.347311 4.861795 3.484091 8.220988 40 H 5.505015 7.690689 2.492030 5.631990 6.768330 41 H 3.954400 4.918970 4.919419 10.749337 4.542443 42 H 6.461641 5.754128 8.247092 14.916451 6.338493 43 H 6.035235 5.191584 7.413515 14.629781 6.057070 44 H 3.283772 3.899713 3.763612 10.633702 4.107086 45 H 2.618481 4.195365 2.695684 8.930840 3.814519 46 H 5.622645 7.074758 2.924641 9.531976 6.711148 47 H 6.651933 7.841407 3.442857 10.486383 7.718215 48 H 5.879845 6.795544 4.132815 11.228176 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503808 1.499649 2.477763 17 C 7.054205 4.644527 4.772233 3.903888 4.682927 18 C 6.703042 4.263522 4.238388 3.656513 4.326016 19 C 10.730329 8.835915 8.881148 8.881424 9.192141 20 C 7.544414 5.242675 5.249810 4.912715 5.438199 21 C 8.531377 6.310010 6.508879 6.131036 6.725131 22 C 9.485464 7.381147 7.567845 7.321312 7.829422 23 C 9.563958 7.548593 7.585015 7.508317 7.869337 24 C 8.698278 6.686712 6.541359 6.558239 6.809082 25 C 7.652486 5.486547 5.287168 5.200074 5.508884 26 C 3.289676 2.527683 1.516852 2.516191 3.004263 27 C 4.022774 3.635859 2.525834 3.555050 3.567978 28 C 4.603279 4.771020 3.793505 4.696190 4.572093 29 C 4.614921 5.106160 4.334264 5.072574 5.081131 30 C 3.982034 4.384009 3.832054 4.406800 4.702409 31 C 3.266208 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118960 6.635837 7.563608 33 H 1.077243 2.824366 3.702421 4.709091 5.898186 34 H 4.704739 2.636486 1.919518 2.479503 3.009350 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918819 5.584728 5.821978 4.936892 5.688602 37 H 8.707671 6.489566 6.815511 6.306823 7.009118 38 H 10.311807 8.253944 8.534817 8.253652 8.805286 39 H 9.001626 7.130914 6.869953 7.025350 7.144883 40 H 7.109950 4.979790 4.552353 4.566399 4.737619 41 H 4.531357 3.894747 2.722407 3.780365 3.654289 42 H 5.438305 6.153163 5.413615 6.115860 6.037381 43 H 4.437371 5.042176 4.676267 5.095394 5.453639 44 H 2.639222 1.086291 2.183262 2.663866 4.134551 45 H 3.272434 1.087350 2.157231 2.846472 4.213123 46 H 6.183692 4.175040 2.772092 2.157870 1.088363 47 H 6.752546 4.686162 3.498510 2.163458 1.088352 48 H 5.818389 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192011 5.722773 10.258214 6.734811 27 C 4.828119 7.187917 6.530281 10.534340 7.363081 28 C 6.071576 8.466912 7.874891 11.877216 8.739280 29 C 6.522923 8.911652 8.507854 12.898832 9.517897 30 C 5.829170 8.135096 7.910537 12.682271 9.047104 31 C 4.500106 6.782041 6.560217 11.426405 7.714700 32 H 7.059240 8.501436 7.732770 10.104710 8.038733 33 H 5.474126 7.182619 7.017604 11.440354 8.010745 34 H 2.470340 4.214164 3.203514 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718475 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032652 2.677034 4.580276 2.144399 41 H 4.847959 7.102642 6.268699 9.801422 6.920525 42 H 7.580116 9.971413 9.579862 13.921150 10.586351 43 H 6.474605 8.684666 8.601619 13.555053 9.808999 44 H 3.044609 4.662558 4.599592 9.535370 5.744002 45 H 2.631779 3.929877 3.455214 7.854298 4.314529 46 H 2.745161 4.782386 4.140484 8.473157 5.014417 47 H 2.699091 4.526489 4.395808 9.382259 5.560888 48 H 3.427878 5.713608 5.374977 10.150576 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015544 9.053878 8.999570 7.885029 6.674430 27 C 8.706663 9.618995 9.369391 8.139038 7.046754 28 C 10.083650 11.000479 10.732938 9.484243 8.412846 29 C 10.820411 11.833992 11.694233 10.505094 9.356404 30 C 10.279641 11.387077 11.407663 10.316494 9.085665 31 C 8.923653 10.050478 10.126482 9.084953 7.825979 32 H 8.966077 9.529753 9.243968 8.345819 7.704997 33 H 8.978201 10.028528 10.214689 9.380325 8.252575 34 H 5.149260 6.027638 5.844141 4.703364 3.517856 35 H 6.802475 8.064207 8.377840 7.511493 6.139663 36 H 2.909833 4.235136 5.267316 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286439 9.087112 8.705377 7.418606 6.423744 42 H 11.894971 12.899892 12.734367 11.525820 10.396845 43 H 10.990517 12.148165 12.253516 11.212308 9.951644 44 H 6.707976 7.877702 8.206613 7.445458 6.197630 45 H 5.310521 6.356018 6.568104 5.796619 4.630851 46 H 6.362734 7.338475 7.212660 6.061774 4.842064 47 H 6.749215 7.894680 8.044773 7.085192 5.784611 48 H 7.780702 8.868339 8.852774 7.736766 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138603 5.137606 5.712812 6.259541 6.255116 33 H 3.393943 4.307562 4.737215 4.448571 3.558040 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234997 8.256598 9.528861 9.938522 9.113536 37 H 8.326274 9.154275 10.513631 11.135782 10.472815 38 H 10.034512 10.646458 12.028850 12.830303 12.335250 39 H 8.101008 8.172758 9.469648 10.584635 10.536080 40 H 5.845596 6.097634 7.445842 8.444681 8.270152 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263451 45 H 3.443755 4.433334 5.668847 6.124753 5.451762 46 H 3.360043 3.611730 4.716620 5.485257 5.324350 47 H 3.995952 4.611066 5.522613 5.912996 5.448144 48 H 2.664145 3.038880 3.795290 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717546 0.000000 33 H 2.932064 4.152755 0.000000 34 H 4.416203 5.388315 5.246280 0.000000 35 H 2.804265 7.004574 4.399251 3.488746 0.000000 36 H 7.763675 9.348869 8.016682 5.250540 5.199776 37 H 9.098741 9.414966 9.050803 5.696827 6.828835 38 H 10.984103 10.351128 10.832923 7.057655 8.936630 39 H 9.377297 8.350011 9.752782 4.963884 8.038058 40 H 7.067222 7.169645 7.724619 2.690956 5.585010 41 H 3.358322 5.064617 5.006850 3.154355 4.414025 42 H 3.376736 6.943114 5.222340 6.904331 5.947166 43 H 2.129381 6.933830 3.785100 6.532442 4.530475 44 H 2.971967 5.153378 2.541278 3.533718 2.451191 45 H 4.130996 4.682294 3.705184 2.395449 3.255570 46 H 4.353281 7.438487 6.391998 2.552904 3.054030 47 H 4.500953 8.579676 6.691651 3.837276 2.508572 48 H 3.199573 7.595244 5.774958 3.652594 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263603 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304033 4.943501 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466010 0.000000 41 H 8.175897 8.844823 10.138272 7.348355 5.422626 42 H 10.993725 12.213786 13.900976 11.566649 9.466201 43 H 9.610347 11.099129 13.062659 11.485646 9.182377 44 H 5.522574 6.719504 8.685151 7.983034 5.777104 45 H 4.826500 5.503201 7.206624 6.318386 4.272139 46 H 5.800003 6.802141 8.358526 6.287382 3.970898 47 H 5.429659 6.936600 8.818333 7.499833 5.133174 48 H 6.718195 8.072399 9.857023 7.990558 5.625163 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657640 6.246480 4.715571 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371500 6.436922 6.187931 4.651637 4.331923 47 H 4.720204 6.816437 6.074745 4.766712 4.906411 48 H 3.315797 5.104006 4.705293 4.427657 4.776975 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497946020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099424982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000007 -0.000020 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3012 2805. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3053 760. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000119 0.000005723 0.000002238 2 9 0.000002861 0.000004337 0.000002039 3 9 -0.000002804 -0.000002405 -0.000001244 4 8 -0.000001060 -0.000001395 -0.000000552 5 7 0.000004495 -0.000001407 0.000000185 6 7 0.000004653 -0.000003686 -0.000000816 7 7 0.000007471 -0.000003136 -0.000000244 8 7 -0.000001478 0.000001311 0.000000286 9 7 -0.000003634 -0.000007493 -0.000003347 10 6 0.000006274 -0.000004636 -0.000001137 11 6 0.000006526 -0.000000957 0.000000248 12 6 0.000003130 0.000000586 0.000000603 13 6 0.000000258 0.000000969 0.000000395 14 6 -0.000001069 0.000003197 0.000001105 15 6 -0.000004081 0.000003357 0.000000814 16 6 -0.000000937 0.000003094 0.000001127 17 6 -0.000000205 0.000004092 0.000001588 18 6 -0.000001186 0.000001655 0.000000484 19 6 -0.000003253 -0.000005881 -0.000002652 20 6 -0.000001632 -0.000000208 -0.000000316 21 6 -0.000000820 -0.000000072 -0.000000051 22 6 -0.000001382 -0.000001834 -0.000000910 23 6 -0.000002697 -0.000003981 -0.000001851 24 6 -0.000003542 -0.000004208 -0.000002115 25 6 -0.000002829 -0.000002411 -0.000001246 26 6 0.000000154 0.000000829 0.000000336 27 6 -0.000001269 -0.000000874 -0.000000479 28 6 -0.000001387 -0.000000704 -0.000000578 29 6 -0.000000032 0.000000992 0.000000415 30 6 0.000001374 0.000002723 0.000001244 31 6 0.000001505 0.000002573 0.000001105 32 1 0.000006586 -0.000006715 -0.000001767 33 1 0.000006882 0.000000902 0.000001182 34 1 -0.000001330 -0.000001121 -0.000000717 35 1 -0.000000119 0.000004767 0.000001841 36 1 0.000000141 0.000004857 0.000001909 37 1 0.000000154 0.000001615 0.000000640 38 1 -0.000000776 -0.000001692 -0.000000772 39 1 -0.000004447 -0.000005877 -0.000002807 40 1 -0.000003536 -0.000002554 -0.000001393 41 1 -0.000002299 -0.000002260 -0.000001128 42 1 -0.000000182 0.000001040 0.000000405 43 1 0.000002403 0.000004178 0.000001901 44 1 0.000004153 0.000002336 0.000001439 45 1 0.000003171 0.000000036 0.000000359 46 1 -0.000005082 0.000001784 0.000000062 47 1 -0.000005006 0.000005065 0.000001346 48 1 -0.000004238 0.000003488 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002804 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 0.000000045 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= 7.50D-11 DEPred=-2.34D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00221 0.00231 0.00284 0.00349 0.00689 Eigenvalues --- 0.00842 0.01136 0.01339 0.01688 0.01757 Eigenvalues --- 0.01826 0.01887 0.01949 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02283 Eigenvalues --- 0.02297 0.02313 0.02317 0.02327 0.02549 Eigenvalues --- 0.02594 0.02663 0.03825 0.04524 0.04724 Eigenvalues --- 0.04856 0.04977 0.05370 0.05451 0.05598 Eigenvalues --- 0.05696 0.05937 0.05980 0.06549 0.06908 Eigenvalues --- 0.07538 0.08294 0.08492 0.09607 0.12743 Eigenvalues --- 0.14941 0.15515 0.15774 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16019 0.16083 0.16157 0.16446 0.17110 Eigenvalues --- 0.19172 0.19480 0.20683 0.22057 0.22238 Eigenvalues --- 0.22800 0.22884 0.23099 0.23607 0.24034 Eigenvalues --- 0.24238 0.24626 0.24951 0.24997 0.25085 Eigenvalues --- 0.25218 0.25753 0.25876 0.26342 0.26416 Eigenvalues --- 0.29515 0.30026 0.30472 0.31340 0.32539 Eigenvalues --- 0.33668 0.34177 0.34806 0.34949 0.34998 Eigenvalues --- 0.35066 0.35123 0.35354 0.35843 0.35949 Eigenvalues --- 0.35988 0.35997 0.36034 0.36082 0.36182 Eigenvalues --- 0.36404 0.36488 0.36613 0.37175 0.38509 Eigenvalues --- 0.39147 0.40224 0.41412 0.42381 0.42920 Eigenvalues --- 0.43164 0.43774 0.46105 0.46275 0.46849 Eigenvalues --- 0.47091 0.47379 0.47620 0.47989 0.48304 Eigenvalues --- 0.48841 0.49439 0.50472 0.52203 0.52723 Eigenvalues --- 0.53482 0.53849 0.54540 0.55823 0.60173 Eigenvalues --- 0.63614 0.67459 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.48352166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20586935D-03 Quartic linear search produced a step of -0.90004. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 -0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10369 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 0.00000 -0.00000 2.07460 A74 2.14022 0.00000 -0.00000 0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D1 0.00054 0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00001 -0.00000 0.00001 3.13291 D3 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 0.00000 -3.12098 D5 1.24382 -0.00000 0.00001 0.00000 0.00002 1.24384 D6 -0.85099 0.00000 0.00001 0.00000 0.00002 -0.85097 D7 -2.93426 0.00000 0.00001 0.00000 0.00002 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 -0.00000 0.00000 3.07606 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 -0.00000 -0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34734 -0.00000 -0.00003 -0.00001 -0.00004 -1.34738 D15 2.79725 -0.00000 -0.00003 -0.00001 -0.00004 2.79721 D16 0.75028 -0.00000 -0.00003 -0.00001 -0.00004 0.75024 D17 1.70803 -0.00000 -0.00003 -0.00001 -0.00004 1.70799 D18 -0.43056 -0.00000 -0.00003 -0.00001 -0.00004 -0.43060 D19 -2.47753 -0.00000 -0.00003 -0.00001 -0.00004 -2.47757 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 -0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 -0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 -0.00000 0.00000 -0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000041 0.000004 NO Predicted change in Energy=-3.251358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706996 2 9 0 -1.697903 11.030890 3.033311 3 9 0 2.321183 9.169574 -0.074197 4 8 0 1.177294 8.315297 4.492410 5 7 0 1.079632 11.286691 4.980751 6 7 0 2.365464 11.070327 5.325372 7 7 0 2.158510 13.025110 4.211848 8 7 0 -0.480522 7.326302 6.511774 9 7 0 3.577080 4.015026 12.028558 10 6 0 2.968288 12.140115 4.843978 11 6 0 0.977189 12.448408 4.315614 12 6 0 0.046909 10.313816 5.240872 13 6 0 0.063476 9.133613 4.239532 14 6 0 -1.258146 8.319284 4.395899 15 6 0 -1.262540 7.089610 3.487108 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170525 7.374876 8.072311 18 6 0 -0.877209 7.027842 7.795479 19 6 0 2.820744 4.525160 11.313044 20 6 0 0.069095 6.385300 8.712481 21 6 0 -0.209391 6.270672 10.078580 22 6 0 0.686350 5.659769 10.934054 23 6 0 1.889813 5.153197 10.432538 24 6 0 2.181388 5.264879 9.070369 25 6 0 1.275719 5.875524 8.223209 26 6 0 0.192781 9.629641 2.811919 27 6 0 1.221350 9.171552 1.995043 28 6 0 1.317742 9.627876 0.693661 29 6 0 0.424138 10.533349 0.153396 30 6 0 -0.604219 11.000354 0.960186 31 6 0 -0.697886 10.542419 2.259050 32 1 0 4.028994 12.289460 4.960068 33 1 0 0.037394 12.824334 3.946945 34 1 0 0.991750 7.853995 5.328310 35 1 0 -2.085140 8.975115 4.125327 36 1 0 -2.727350 7.232258 8.982045 37 1 0 -1.127615 6.672408 10.482501 38 1 0 0.464456 5.577832 11.987986 39 1 0 3.110708 4.872382 8.683962 40 1 0 1.494927 5.956759 7.169173 41 1 0 1.937658 8.464636 2.381735 42 1 0 0.534638 10.864779 -0.868140 43 1 0 -1.328741 11.713586 0.596326 44 1 0 -0.907559 10.831535 5.209474 45 1 0 0.199147 9.921062 6.243317 46 1 0 -0.412138 6.452173 3.721682 47 1 0 -2.178084 6.518169 3.627621 48 1 0 -1.197700 7.387435 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647020 4.215469 4.784576 0.000000 5 N 5.382609 3.401861 5.619264 3.012838 0.000000 6 N 6.202014 4.665410 5.724523 3.113802 1.348681 7 N 7.487689 4.498643 5.767304 4.819112 2.185702 8 N 2.551100 5.225486 7.390685 2.793618 4.523582 9 N 9.328367 12.568304 13.214511 9.002490 10.430049 10 C 7.364411 5.126621 5.781981 4.237982 2.077032 11 C 6.296986 3.287823 5.641587 4.141727 1.342568 12 C 3.966836 2.903772 5.893349 2.414962 1.442451 13 C 3.993447 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066406 5.789331 2.437355 3.822664 15 C 3.752977 3.991135 5.463718 2.909592 5.033112 16 C 1.731159 4.206428 7.104367 2.955924 4.301197 17 C 1.711866 6.243504 9.474280 4.990789 5.951769 18 C 2.538383 6.275044 8.760624 4.097412 5.467148 19 C 8.171579 11.458476 12.308103 7.974153 9.425906 20 C 3.975438 7.546970 9.488403 4.770953 6.242645 21 C 4.688189 8.631985 10.857546 6.108083 7.267041 22 C 6.059615 9.846590 11.669319 6.984814 8.201142 23 C 6.749029 10.107797 11.256503 6.766956 8.246097 24 C 6.283988 9.205534 9.944308 5.592045 7.362136 25 C 4.971898 7.896536 8.988365 4.458816 6.311316 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352219 3.613472 2.343372 2.640446 3.661741 28 C 7.503063 4.066513 1.344076 4.021577 4.602989 29 C 7.740950 3.611719 2.347437 4.930927 4.929559 30 C 6.833864 2.344125 3.602732 4.781205 4.368328 31 C 5.531241 1.355772 4.055061 3.669369 3.334842 32 H 8.283911 6.172013 6.163937 4.913742 3.115238 33 H 6.208889 2.657523 5.894281 4.682768 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359801 6.090115 3.348670 4.011348 36 H 2.442361 7.132797 10.547814 6.047812 6.851415 37 H 4.410463 8.649395 11.383054 6.625170 7.512176 38 H 6.753030 10.705038 12.721804 8.011586 9.059296 39 H 7.106787 9.642604 9.787470 5.758547 7.679999 40 H 4.915183 7.283291 7.966887 3.581711 5.776662 41 H 6.501267 4.497501 2.583724 2.248423 3.931296 42 H 8.764896 4.498128 2.587625 5.970624 5.889359 43 H 7.269940 2.557587 4.499282 5.745264 5.020527 44 H 3.696812 2.323806 6.411245 3.345481 2.051440 45 H 3.624956 3.890329 6.706620 2.569227 2.057734 46 H 4.223789 4.805382 5.409622 2.567401 5.213750 47 H 3.538338 4.576945 6.401313 3.903343 5.931481 48 H 4.648443 3.724843 4.678727 3.271873 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688092 0.000000 9 N 9.807038 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863051 0.000000 11 C 2.201369 1.318663 5.760557 11.720532 2.082952 12 C 2.440317 3.587320 3.289167 9.910073 3.468047 13 C 3.198290 4.419693 2.953878 9.960636 4.224020 14 C 4.643567 5.818266 2.463258 10.008172 5.715092 15 C 5.691022 6.889048 3.133078 10.287436 6.726708 16 C 4.971808 6.463476 1.301537 8.865643 6.189131 17 C 6.463531 8.097461 2.300814 7.744381 7.716025 18 C 5.740910 7.617430 1.376349 6.843734 7.045179 19 C 8.882495 11.095706 6.465056 1.159414 9.992904 20 C 6.220555 8.289055 2.455743 5.377781 7.515885 21 C 7.229077 9.254617 3.729607 4.819514 8.482279 22 C 7.971880 10.079859 4.867800 3.501348 9.181021 23 C 7.830826 10.036743 5.070825 2.586422 9.011778 24 C 6.911014 9.155705 4.228668 3.501567 8.108666 25 C 6.047395 8.245419 2.849237 4.820622 7.316358 26 C 3.621267 4.165706 4.409948 11.310341 4.258543 27 C 4.000679 4.543391 5.167415 11.524350 4.469966 28 C 4.962976 4.962432 6.510103 12.848680 5.124527 29 C 5.550354 5.068328 7.178617 13.908596 5.572787 30 C 5.280034 4.722882 6.658385 13.739975 5.398676 31 C 4.366364 4.258658 5.336321 12.503019 4.761861 32 H 2.094531 2.144697 6.883056 10.891925 1.077440 33 H 3.224362 2.147002 6.088920 12.467789 3.140536 34 H 3.497413 5.417403 1.961284 8.143398 4.744693 35 H 5.063388 5.866729 3.314893 10.914407 6.005899 36 H 7.351108 8.954526 3.340556 7.705690 8.582013 37 H 7.624912 9.511915 4.075902 5.620154 8.858057 38 H 8.841479 10.899545 5.825721 3.483165 10.018462 39 H 7.088726 9.347377 4.861795 3.484090 8.221052 40 H 5.505090 7.690755 2.492031 5.631990 6.768398 41 H 3.954446 4.918944 4.919413 10.749322 4.542465 42 H 6.461715 5.754152 8.247090 14.916446 6.338566 43 H 6.035297 5.191629 7.413519 14.629793 6.057139 44 H 3.283768 3.899719 3.763643 10.633752 4.107086 45 H 2.618466 4.195365 2.695700 8.930884 3.814511 46 H 5.622654 7.074743 2.924618 9.531932 6.711148 47 H 6.651942 7.841406 3.442837 10.486342 7.718221 48 H 5.879871 6.795543 4.132800 11.228141 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682937 18 C 6.703043 4.263524 4.238387 3.656512 4.326009 19 C 10.730358 8.835948 8.881156 8.881419 9.192110 20 C 7.544425 5.242690 5.249812 4.912712 5.438182 21 C 8.531364 6.310002 6.508868 6.131032 6.725123 22 C 9.485460 7.381149 7.567839 7.321308 7.829407 23 C 9.563982 7.548621 7.585021 7.508313 7.869309 24 C 8.698326 6.686764 6.541379 6.558235 6.809044 25 C 7.652531 5.486597 5.287189 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004263 27 C 4.022741 3.635861 2.525834 3.555049 3.567975 28 C 4.603251 4.771023 3.793505 4.696188 4.572089 29 C 4.614907 5.106164 4.334264 5.072573 5.081127 30 C 3.982036 4.384013 3.832055 4.406799 4.702407 31 C 3.266209 3.081922 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118971 6.635844 7.563621 33 H 1.077243 2.824365 3.702393 4.709083 5.898164 34 H 4.704721 2.636492 1.919519 2.479499 3.009340 35 H 4.634418 2.753579 2.157479 1.089607 2.153863 36 H 7.918801 5.584701 5.821966 4.936893 5.688615 37 H 8.707633 6.489533 6.815489 6.306818 7.009121 38 H 10.311789 8.253934 8.534805 8.253647 8.805277 39 H 9.001696 7.130984 6.869983 7.025347 7.144836 40 H 7.110018 4.979864 4.552389 4.566396 4.737570 41 H 4.531316 3.894748 2.722406 3.780363 3.654286 42 H 5.438293 6.153167 5.413616 6.115859 6.037378 43 H 4.437384 5.042180 4.676268 5.095393 5.453637 44 H 2.639231 1.086291 2.183263 2.663874 4.134556 45 H 3.272441 1.087349 2.157229 2.846462 4.213114 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722771 10.258218 6.734811 27 C 4.828117 7.187910 6.530275 10.534332 7.363074 28 C 6.071574 8.466906 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898830 9.517894 30 C 5.829169 8.135092 7.910537 12.682278 9.047107 31 C 4.500106 6.782035 6.560218 11.426416 7.714705 32 H 7.059222 8.501366 7.732723 10.104678 8.038688 33 H 5.474134 7.182628 7.017624 11.440400 8.010774 34 H 2.470336 4.214152 3.203507 7.088258 3.802758 35 H 2.117634 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268690 9.801408 6.920514 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474606 8.684663 8.601621 13.555064 9.809004 44 H 3.044621 4.662554 4.599611 9.535417 5.744033 45 H 2.631764 3.929838 3.455209 7.854340 4.314544 46 H 2.745159 4.782393 4.140472 8.473115 5.014393 47 H 2.699092 4.526507 4.395802 9.382222 5.560869 48 H 3.427878 5.713617 5.374971 10.150543 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999573 7.885043 6.674444 27 C 8.706646 9.618979 9.369383 8.139042 7.046759 28 C 10.083633 11.000463 10.732929 9.484243 8.412848 29 C 10.820400 11.833982 11.694230 10.505099 9.356410 30 C 10.279634 11.387074 11.407668 10.316508 9.085678 31 C 8.923648 10.050476 10.126491 9.084972 7.825997 32 H 8.965984 9.529668 9.243932 8.345834 7.705011 33 H 8.978215 10.028551 10.214731 9.380381 8.252627 34 H 5.149244 6.027625 5.844140 4.703378 3.517873 35 H 6.802475 8.064207 8.377842 7.511495 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705364 7.418603 6.423744 42 H 11.894959 12.899880 12.734363 11.525824 10.396850 43 H 10.990514 12.148165 12.253525 11.212325 9.951660 44 H 6.707988 7.877723 8.206656 7.445519 6.197689 45 H 5.310507 6.356020 6.568140 5.796683 4.630913 46 H 6.362719 7.338453 7.212621 6.061724 4.842017 47 H 6.749212 7.894668 8.044739 7.085141 5.784563 48 H 7.780694 8.868323 8.852745 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138648 5.137663 5.712893 6.259633 6.255199 33 H 3.393891 4.307493 4.737140 4.448505 3.557991 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938220 4.876683 4.949829 4.038915 36 H 7.234988 8.256590 9.528854 9.938517 9.113531 37 H 8.326254 9.154250 10.513608 11.135763 10.472800 38 H 10.034498 10.646436 12.028829 12.830288 12.335241 39 H 8.101031 8.172770 9.469655 10.584648 10.536101 40 H 5.845623 6.097651 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360044 3.611728 4.716618 5.485255 5.324350 47 H 3.995951 4.611063 5.522608 5.912992 5.448141 48 H 2.664144 3.038876 3.795285 4.214909 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717608 0.000000 33 H 2.932024 4.152755 0.000000 34 H 4.416203 5.388302 5.246260 0.000000 35 H 2.804266 7.004592 4.399257 3.488744 0.000000 36 H 7.763668 9.348784 8.016692 5.250527 5.199778 37 H 9.098725 9.414836 9.050797 5.696801 6.828834 38 H 10.984095 10.351014 10.832936 7.057637 8.936631 39 H 9.377324 8.350070 9.752852 4.963909 8.038060 40 H 7.067249 7.169710 7.724684 2.690997 5.585011 41 H 3.358322 5.064658 5.006781 3.154351 4.414024 42 H 3.376736 6.943215 5.222275 6.904329 5.947165 43 H 2.129381 6.933916 3.785068 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533729 2.451197 45 H 4.130997 4.682282 3.705197 2.395459 3.255559 46 H 4.353281 7.438492 6.391968 2.552892 3.054031 47 H 4.500951 8.579686 6.691639 3.837267 2.508572 48 H 3.199572 7.595272 5.774927 3.652584 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844794 10.138245 7.348360 5.422639 42 H 10.993721 12.213767 13.900960 11.566659 9.466214 43 H 9.610343 11.099117 13.062655 11.485671 9.182400 44 H 5.522565 6.719492 8.685161 7.983109 5.777179 45 H 4.826456 5.503156 7.206611 6.318473 4.272230 46 H 5.800013 6.802138 8.358508 6.287321 3.970834 47 H 5.429683 6.936616 8.818330 7.499768 5.133106 48 H 6.718208 8.072401 9.857012 7.990511 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478327 7.181642 6.118505 1.767085 0.000000 46 H 3.371499 6.436920 6.187930 4.651642 4.331916 47 H 4.720201 6.816432 6.074742 4.766720 4.906401 48 H 3.315792 5.104002 4.705291 4.427659 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495427858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096906904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000011 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000103 0.000005639 0.000002188 2 9 0.000002908 0.000004294 0.000002005 3 9 -0.000002757 -0.000002421 -0.000001269 4 8 -0.000001117 -0.000001386 -0.000000636 5 7 0.000004798 -0.000001341 0.000000079 6 7 0.000004577 -0.000003739 -0.000000952 7 7 0.000007474 -0.000003074 -0.000000266 8 7 -0.000001465 0.000001321 0.000000315 9 7 -0.000003680 -0.000007453 -0.000003358 10 6 0.000006251 -0.000004715 -0.000001116 11 6 0.000006399 -0.000000885 0.000000509 12 6 0.000003131 0.000000578 0.000000611 13 6 0.000000329 0.000000762 0.000000359 14 6 -0.000001158 0.000003175 0.000001089 15 6 -0.000004083 0.000003369 0.000000807 16 6 -0.000000891 0.000003175 0.000001108 17 6 -0.000000233 0.000004087 0.000001570 18 6 -0.000001120 0.000001675 0.000000500 19 6 -0.000003077 -0.000005991 -0.000002542 20 6 -0.000001614 -0.000000232 -0.000000290 21 6 -0.000000885 -0.000000057 -0.000000144 22 6 -0.000001444 -0.000001823 -0.000000865 23 6 -0.000002735 -0.000003961 -0.000001912 24 6 -0.000003453 -0.000004229 -0.000002139 25 6 -0.000002928 -0.000002310 -0.000001257 26 6 0.000000156 0.000000880 0.000000350 27 6 -0.000001274 -0.000000850 -0.000000494 28 6 -0.000001360 -0.000000752 -0.000000451 29 6 -0.000000076 0.000001028 0.000000384 30 6 0.000001384 0.000002733 0.000001217 31 6 0.000001454 0.000002614 0.000001220 32 1 0.000006591 -0.000006710 -0.000001786 33 1 0.000006857 0.000000887 0.000001173 34 1 -0.000001300 -0.000001148 -0.000000615 35 1 -0.000000101 0.000004814 0.000001845 36 1 0.000000131 0.000004879 0.000001898 37 1 0.000000168 0.000001582 0.000000632 38 1 -0.000000772 -0.000001703 -0.000000742 39 1 -0.000004442 -0.000005878 -0.000002800 40 1 -0.000003530 -0.000002550 -0.000001398 41 1 -0.000002297 -0.000002273 -0.000001155 42 1 -0.000000190 0.000001053 0.000000389 43 1 0.000002420 0.000004171 0.000001901 44 1 0.000004083 0.000002311 0.000001377 45 1 0.000003137 0.000000118 0.000000420 46 1 -0.000005087 0.000001780 0.000000057 47 1 -0.000005018 0.000005048 0.000001343 48 1 -0.000004261 0.000003508 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002803 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 0.000000027 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= -2.27D-12 DEPred=-3.25D-11 R= 6.99D-02 Trust test= 6.99D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00191 0.00237 0.00287 0.00340 0.00692 Eigenvalues --- 0.00843 0.01136 0.01338 0.01689 0.01759 Eigenvalues --- 0.01829 0.01890 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02297 0.02313 0.02317 0.02326 0.02559 Eigenvalues --- 0.02600 0.02669 0.03847 0.04524 0.04727 Eigenvalues --- 0.04859 0.04984 0.05373 0.05455 0.05599 Eigenvalues --- 0.05697 0.05955 0.06002 0.06559 0.06972 Eigenvalues --- 0.07545 0.08330 0.08506 0.09610 0.12761 Eigenvalues --- 0.15000 0.15556 0.15799 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16085 0.16157 0.16470 0.17119 Eigenvalues --- 0.19205 0.19471 0.20662 0.22058 0.22238 Eigenvalues --- 0.22827 0.22896 0.23113 0.23611 0.24029 Eigenvalues --- 0.24241 0.24626 0.24949 0.24999 0.25083 Eigenvalues --- 0.25218 0.25747 0.25889 0.26376 0.26425 Eigenvalues --- 0.29576 0.30027 0.30488 0.31362 0.32549 Eigenvalues --- 0.33670 0.34142 0.34815 0.34954 0.34999 Eigenvalues --- 0.35071 0.35127 0.35359 0.35845 0.35950 Eigenvalues --- 0.35987 0.35997 0.36035 0.36085 0.36188 Eigenvalues --- 0.36405 0.36488 0.36615 0.37177 0.38506 Eigenvalues --- 0.39146 0.40225 0.41448 0.42388 0.42924 Eigenvalues --- 0.43195 0.43791 0.46108 0.46271 0.46851 Eigenvalues --- 0.47140 0.47393 0.47621 0.47989 0.48314 Eigenvalues --- 0.48840 0.49466 0.50487 0.52211 0.52719 Eigenvalues --- 0.53518 0.53849 0.54546 0.55819 0.60181 Eigenvalues --- 0.63627 0.67391 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.66435379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90636598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 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 0.000154 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.134511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103210 6.706990 2 9 0 -1.697893 11.030890 3.033322 3 9 0 2.321193 9.169587 -0.074195 4 8 0 1.177296 8.315279 4.492405 5 7 0 1.079631 11.286686 4.980745 6 7 0 2.365476 11.070318 5.325315 7 7 0 2.158476 13.025130 4.211850 8 7 0 -0.480522 7.326296 6.511773 9 7 0 3.577074 4.015033 12.028569 10 6 0 2.968280 12.140121 4.843929 11 6 0 0.977161 12.448420 4.315642 12 6 0 0.046921 10.313801 5.240876 13 6 0 0.063482 9.133602 4.239532 14 6 0 -1.258144 8.319278 4.395897 15 6 0 -1.262544 7.089607 3.487103 16 6 0 -1.427919 7.895394 5.824338 17 6 0 -2.170527 7.374870 8.072308 18 6 0 -0.877210 7.027837 7.795477 19 6 0 2.820739 4.525165 11.313053 20 6 0 0.069093 6.385299 8.712482 21 6 0 -0.209388 6.270687 10.078583 22 6 0 0.686352 5.659788 10.934060 23 6 0 1.889808 5.153200 10.432545 24 6 0 2.181378 5.264865 9.070373 25 6 0 1.275710 5.875508 8.223210 26 6 0 0.192789 9.629637 2.811921 27 6 0 1.221357 9.171551 1.995044 28 6 0 1.317752 9.627885 0.693665 29 6 0 0.424150 10.533364 0.153405 30 6 0 -0.604207 11.000365 0.960198 31 6 0 -0.697876 10.542422 2.259058 32 1 0 4.028988 12.289467 4.959987 33 1 0 0.037352 12.824353 3.947014 34 1 0 0.991753 7.853979 5.328306 35 1 0 -2.085135 8.975114 4.125326 36 1 0 -2.727353 7.232252 8.982041 37 1 0 -1.127607 6.672436 10.482504 38 1 0 0.464463 5.577865 11.987994 39 1 0 3.110693 4.872356 8.683966 40 1 0 1.494914 5.956730 7.169172 41 1 0 1.937663 8.464632 2.381732 42 1 0 0.534653 10.864801 -0.868128 43 1 0 -1.328726 11.713602 0.596342 44 1 0 -0.907552 10.831514 5.209491 45 1 0 0.199172 9.921045 6.243319 46 1 0 -0.412146 6.452164 3.721676 47 1 0 -2.178092 6.518171 3.627613 48 1 0 -1.197701 7.387435 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382612 3.401842 5.619253 3.012851 0.000000 6 N 6.202037 4.665378 5.724461 3.113800 1.348681 7 N 7.487683 4.498611 5.767311 4.819141 2.185702 8 N 2.551100 5.225478 7.390690 2.793617 4.523584 9 N 9.328367 12.568293 13.214521 9.002490 10.430051 10 C 7.364424 5.126583 5.781932 4.237995 2.077032 11 C 6.296972 3.287803 5.641617 4.141757 1.342568 12 C 3.966838 2.903770 5.893346 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822663 15 C 3.752974 3.991134 5.463728 2.909591 5.033113 16 C 1.731159 4.206422 7.104372 2.955925 4.301199 17 C 1.711866 6.243496 9.474284 4.990791 5.951772 18 C 2.538383 6.275035 8.760629 4.097413 5.467151 19 C 8.171579 11.458465 12.308112 7.974152 9.425908 20 C 3.975438 7.546960 9.488409 4.770953 6.242647 21 C 4.688188 8.631968 10.857548 6.108079 7.267033 22 C 6.059615 9.846574 11.669322 6.984811 8.201135 23 C 6.749029 10.107785 11.256511 6.766955 8.246099 24 C 6.283987 9.205528 9.944321 5.592047 7.362148 25 C 4.971898 7.896532 8.988377 4.458820 6.311329 26 C 5.204123 2.363726 3.615442 2.349642 2.869860 27 C 6.352222 3.613472 2.343372 2.640446 3.661733 28 C 7.503065 4.066513 1.344076 4.021578 4.602975 29 C 7.740950 3.611719 2.347437 4.930927 4.929539 30 C 6.833863 2.344126 3.602732 4.781205 4.368305 31 C 5.531239 1.355772 4.055061 3.669369 3.334822 32 H 8.283932 6.171970 6.163863 4.913751 3.115238 33 H 6.208857 2.657521 5.894350 4.682805 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451376 35 H 2.844896 2.359797 6.090117 3.348669 4.011340 36 H 2.442362 7.132789 10.547819 6.047814 6.851418 37 H 4.410462 8.649373 11.383052 6.625164 7.512160 38 H 6.753029 10.705018 12.721805 8.011581 9.059283 39 H 7.106786 9.642604 9.787486 5.758553 7.680018 40 H 4.915182 7.283293 7.966903 3.581720 5.776686 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970625 5.889338 43 H 7.269938 2.557587 4.499282 5.745263 5.020501 44 H 3.696798 2.323812 6.411250 3.345480 2.051439 45 H 3.624974 3.890332 6.706612 2.569223 2.057736 46 H 4.223785 4.805383 5.409636 2.567401 5.213756 47 H 3.538334 4.576942 6.401324 3.903343 5.931480 48 H 4.648441 3.724844 4.678736 3.271869 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850267 6.688099 0.000000 9 N 9.807070 12.012300 7.606812 0.000000 10 C 1.318932 1.355930 6.152142 10.863090 0.000000 11 C 2.201369 1.318663 5.760555 11.720529 2.082952 12 C 2.440317 3.587320 3.289158 9.910057 3.468047 13 C 3.198276 4.419701 2.953875 9.960631 4.224015 14 C 4.643562 5.818265 2.463258 10.008174 5.715088 15 C 5.691012 6.889054 3.133083 10.287446 6.726703 16 C 4.971822 6.463477 1.301537 8.865643 6.189141 17 C 6.463562 8.097459 2.300814 7.744380 7.716047 18 C 5.740938 7.617434 1.376349 6.843734 7.045202 19 C 8.882527 11.095723 6.465056 1.159414 9.992941 20 C 6.220585 8.289063 2.455743 5.377781 7.515914 21 C 7.229103 9.254612 3.729606 4.819514 8.482301 22 C 7.971908 10.079857 4.867799 3.501348 9.181046 23 C 7.830858 10.036758 5.070825 2.586423 9.011814 24 C 6.911051 9.155734 4.228669 3.501567 8.108710 25 C 6.047432 8.245446 2.849238 4.820622 7.316400 26 C 3.621227 4.165706 4.409946 11.310338 4.258513 27 C 4.000629 4.543401 5.167417 11.524353 4.469932 28 C 4.962915 4.962431 6.510106 12.848685 5.124477 29 C 5.550290 5.068309 7.178618 13.908597 5.572726 30 C 5.279977 4.722852 6.658383 13.739971 5.398617 31 C 4.366318 4.258636 5.336318 12.503013 4.761816 32 H 2.094531 2.144697 6.883080 10.891985 1.077440 33 H 3.224362 2.147002 6.088909 12.467769 3.140536 34 H 3.497422 5.417428 1.961284 8.143397 4.744712 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351142 8.954522 3.340556 7.705688 8.582037 37 H 7.624932 9.511896 4.075899 5.620154 8.858069 38 H 8.841504 10.899535 5.825719 3.483165 10.018481 39 H 7.088767 9.347420 4.861797 3.484090 8.221105 40 H 5.505131 7.690796 2.492034 5.631991 6.768448 41 H 3.954404 4.918967 4.919418 10.749329 4.542445 42 H 6.461647 5.754129 8.247092 14.916448 6.338499 43 H 6.035241 5.191588 7.413517 14.629787 6.057076 44 H 3.283771 3.899714 3.763621 10.633724 4.107086 45 H 2.618479 4.195364 2.695695 8.930863 3.814518 46 H 5.622650 7.074762 2.924624 9.531944 6.711153 47 H 6.651935 7.841407 3.442846 10.486358 7.718218 48 H 5.879848 6.795546 4.132804 11.228151 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054175 4.644502 4.772223 3.903889 4.682939 18 C 6.703034 4.263516 4.238384 3.656512 4.326013 19 C 10.730355 8.835933 8.881152 8.881420 9.192119 20 C 7.544417 5.242678 5.249808 4.912712 5.438189 21 C 8.531341 6.309982 6.508860 6.131030 6.725130 22 C 9.485440 7.381129 7.567831 7.321307 7.829416 23 C 9.563977 7.548607 7.585017 7.508313 7.869318 24 C 8.698337 6.686756 6.541378 6.558237 6.809052 25 C 7.652542 5.486592 5.287189 5.200073 5.508855 26 C 3.289674 2.527683 1.516852 2.516192 3.004266 27 C 4.022770 3.635858 2.525834 3.555052 3.567982 28 C 4.603275 4.771019 3.793505 4.696191 4.572097 29 C 4.614918 5.106160 4.334264 5.072576 5.081135 30 C 3.982034 4.384010 3.832054 4.406800 4.702412 31 C 3.266208 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118962 6.635839 7.563613 33 H 1.077243 2.824365 3.702417 4.709088 5.898182 34 H 4.704742 2.636490 1.919519 2.479501 3.009343 35 H 4.634408 2.753579 2.157480 1.089607 2.153863 36 H 7.918782 5.584698 5.821965 4.936893 5.688616 37 H 8.707596 6.489508 6.815477 6.306815 7.009128 38 H 10.311759 8.253910 8.534795 8.253645 8.805286 39 H 9.001720 7.130981 6.869986 7.025350 7.144844 40 H 7.110045 4.979867 4.552395 4.566401 4.737575 41 H 4.531351 3.894746 2.722406 3.780367 3.654294 42 H 5.438302 6.153163 5.413615 6.115861 6.037386 43 H 4.437371 5.042177 4.676267 5.095394 5.453642 44 H 2.639223 1.086291 2.183262 2.663865 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213120 46 H 6.183693 4.175039 2.772094 2.157870 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818388 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722769 10.258216 6.734809 27 C 4.828119 7.187912 6.530278 10.534335 7.363076 28 C 6.071577 8.466908 7.874887 11.877210 8.739276 29 C 6.522923 8.911647 8.507851 12.898830 9.517894 30 C 5.829169 8.135089 7.910534 12.682274 9.047103 31 C 4.500104 6.782032 6.560213 11.426410 7.714700 32 H 7.059236 8.501399 7.732757 10.104736 8.038731 33 H 5.474121 7.182593 7.017598 11.440380 8.010750 34 H 2.470339 4.214155 3.203509 7.088257 3.802758 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718481 2.721970 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157534 5.876052 4.619403 2.667717 3.397226 40 H 3.756321 4.032646 2.677033 4.580277 2.144399 41 H 4.847960 7.102638 6.268695 9.801414 6.920519 42 H 7.580116 9.971409 9.579859 13.921147 10.586348 43 H 6.474604 8.684658 8.601617 13.555057 9.808998 44 H 3.044604 4.662532 4.599587 9.535389 5.744006 45 H 2.631773 3.929845 3.455206 7.854320 4.314532 46 H 2.745159 4.782394 4.140477 8.473127 5.014400 47 H 2.699094 4.526511 4.395810 9.382237 5.560880 48 H 3.427879 5.713619 5.374974 10.150552 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015526 9.053863 8.999570 7.885045 6.674447 27 C 8.706644 9.618977 9.369386 8.139049 7.046766 28 C 10.083631 11.000462 10.732932 9.484251 8.412856 29 C 10.820394 11.833977 11.694230 10.505105 9.356416 30 C 10.279624 11.387064 11.407664 10.316510 9.085681 31 C 8.923637 10.050466 10.126485 9.084971 7.825997 32 H 8.966023 9.529712 9.243986 8.345895 7.705066 33 H 8.978171 10.028510 10.214709 9.380379 8.252626 34 H 5.149241 6.027622 5.844139 4.703379 3.517875 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909838 4.235139 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286419 9.087093 8.705370 7.418613 6.423754 42 H 11.894955 12.899876 12.734364 11.525830 10.396857 43 H 10.990502 12.148153 12.253519 11.212325 9.951661 44 H 6.707952 7.877688 8.206629 7.445500 6.197671 45 H 5.310488 6.355998 6.568121 5.796670 4.630904 46 H 6.362729 7.338464 7.212632 6.061733 4.842025 47 H 6.749226 7.894684 8.044753 7.085152 5.784572 48 H 7.780700 8.868330 8.852753 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137614 5.712821 6.259551 6.255125 33 H 3.393936 4.307553 4.737205 4.448562 3.558033 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256592 9.528856 9.938516 9.113527 37 H 8.326242 9.154244 10.513602 11.135752 10.472785 38 H 10.034489 10.646433 12.028825 12.830280 12.335228 39 H 8.101037 8.172781 9.469668 10.584658 10.536108 40 H 5.845631 6.097664 7.445868 8.444708 8.270182 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433333 5.668847 6.124752 5.451762 46 H 3.360049 3.611739 4.716630 5.485265 5.324357 47 H 3.995954 4.611069 5.522617 5.912999 5.448145 48 H 2.664147 3.038882 3.795294 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717554 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388322 5.246281 0.000000 35 H 2.804264 7.004577 4.399248 3.488745 0.000000 36 H 7.763665 9.348822 8.016650 5.250530 5.199777 37 H 9.098709 9.414866 9.050737 5.696796 6.828828 38 H 10.984081 10.351055 10.832884 7.057632 8.936627 39 H 9.377328 8.350139 9.752866 4.963913 8.038063 40 H 7.067256 7.169769 7.724703 2.691005 5.585015 41 H 3.358322 5.064623 5.006841 3.154354 4.414026 42 H 3.376736 6.943124 5.222331 6.904331 5.947166 43 H 2.129381 6.933839 3.785094 6.532442 4.530475 44 H 2.971968 5.153378 2.541279 3.533721 2.451191 45 H 4.130997 4.682292 3.705185 2.395453 3.255570 46 H 4.353286 7.438494 6.391996 2.552896 3.054031 47 H 4.500953 8.579680 6.691647 3.837272 2.508571 48 H 3.199576 7.595248 5.774955 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175892 8.844793 10.138246 7.348374 5.422655 42 H 10.993721 12.213757 13.900952 11.566670 9.466226 43 H 9.610338 11.099099 13.062639 11.485676 9.182408 44 H 5.522543 6.719450 8.685122 7.983096 5.777171 45 H 4.826463 5.503135 7.206586 6.318463 4.272229 46 H 5.800014 6.802147 8.358520 6.287330 3.970839 47 H 5.429687 6.936631 8.818347 7.499777 5.133111 48 H 6.718209 8.072406 9.857019 7.990519 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371510 6.436931 6.187937 4.651637 4.331919 47 H 4.720209 6.816440 6.074745 4.766711 4.906409 48 H 3.315797 5.104011 4.705298 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500797623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102276528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000030 -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3264. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000079 0.000005705 0.000002245 2 9 0.000002908 0.000004282 0.000002018 3 9 -0.000002769 -0.000002436 -0.000001260 4 8 -0.000001009 -0.000001410 -0.000000686 5 7 0.000004587 -0.000001285 0.000000139 6 7 0.000004592 -0.000003689 -0.000000830 7 7 0.000007523 -0.000003129 -0.000000322 8 7 -0.000001463 0.000001229 0.000000283 9 7 -0.000003593 -0.000007502 -0.000003301 10 6 0.000006271 -0.000004609 -0.000001056 11 6 0.000006422 -0.000001069 0.000000336 12 6 0.000003200 0.000000662 0.000000649 13 6 0.000000105 0.000000816 0.000000365 14 6 -0.000001082 0.000003177 0.000001025 15 6 -0.000004086 0.000003382 0.000000782 16 6 -0.000000861 0.000003251 0.000001166 17 6 -0.000000218 0.000004041 0.000001522 18 6 -0.000001130 0.000001743 0.000000582 19 6 -0.000003300 -0.000005855 -0.000002721 20 6 -0.000001644 -0.000000235 -0.000000329 21 6 -0.000000845 -0.000000045 -0.000000077 22 6 -0.000001425 -0.000001893 -0.000000869 23 6 -0.000002654 -0.000004004 -0.000001873 24 6 -0.000003424 -0.000004204 -0.000002059 25 6 -0.000002911 -0.000002368 -0.000001259 26 6 0.000000179 0.000000805 0.000000353 27 6 -0.000001301 -0.000000862 -0.000000458 28 6 -0.000001362 -0.000000702 -0.000000550 29 6 -0.000000059 0.000000992 0.000000426 30 6 0.000001329 0.000002757 0.000001263 31 6 0.000001461 0.000002636 0.000001143 32 1 0.000006605 -0.000006743 -0.000001783 33 1 0.000006890 0.000000932 0.000001179 34 1 -0.000001367 -0.000001174 -0.000000625 35 1 -0.000000089 0.000004761 0.000001828 36 1 0.000000118 0.000004865 0.000001884 37 1 0.000000157 0.000001549 0.000000630 38 1 -0.000000788 -0.000001711 -0.000000774 39 1 -0.000004445 -0.000005847 -0.000002800 40 1 -0.000003512 -0.000002523 -0.000001401 41 1 -0.000002306 -0.000002283 -0.000001148 42 1 -0.000000189 0.000001046 0.000000380 43 1 0.000002426 0.000004166 0.000001894 44 1 0.000004151 0.000002360 0.000001431 45 1 0.000003130 0.000000059 0.000000390 46 1 -0.000005047 0.000001774 0.000000075 47 1 -0.000005002 0.000005078 0.000001356 48 1 -0.000004254 0.000003510 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007523 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000038 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= 3.46D-11 DEPred=-1.13D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00206 0.00231 0.00302 0.00343 0.00689 Eigenvalues --- 0.00842 0.01137 0.01346 0.01687 0.01756 Eigenvalues --- 0.01824 0.01888 0.01949 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02256 0.02273 0.02282 0.02284 Eigenvalues --- 0.02297 0.02313 0.02317 0.02327 0.02559 Eigenvalues --- 0.02596 0.02664 0.03829 0.04526 0.04727 Eigenvalues --- 0.04855 0.04969 0.05365 0.05452 0.05598 Eigenvalues --- 0.05696 0.05940 0.05982 0.06552 0.06904 Eigenvalues --- 0.07548 0.08327 0.08496 0.09607 0.12749 Eigenvalues --- 0.14961 0.15524 0.15782 0.15893 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16019 0.16084 0.16157 0.16452 0.17103 Eigenvalues --- 0.19170 0.19485 0.20668 0.22057 0.22216 Eigenvalues --- 0.22813 0.22864 0.23104 0.23610 0.24027 Eigenvalues --- 0.24238 0.24621 0.24951 0.24998 0.25073 Eigenvalues --- 0.25215 0.25744 0.25892 0.26369 0.26422 Eigenvalues --- 0.29542 0.30030 0.30476 0.31333 0.32544 Eigenvalues --- 0.33676 0.34177 0.34810 0.34950 0.35000 Eigenvalues --- 0.35068 0.35125 0.35356 0.35845 0.35949 Eigenvalues --- 0.35988 0.35998 0.36034 0.36084 0.36185 Eigenvalues --- 0.36405 0.36488 0.36612 0.37183 0.38499 Eigenvalues --- 0.39126 0.40256 0.41411 0.42392 0.42918 Eigenvalues --- 0.43162 0.43781 0.46105 0.46271 0.46849 Eigenvalues --- 0.47137 0.47389 0.47620 0.47983 0.48308 Eigenvalues --- 0.48840 0.49461 0.50490 0.52197 0.52703 Eigenvalues --- 0.53495 0.53845 0.54539 0.55797 0.60171 Eigenvalues --- 0.63596 0.67403 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.44645853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05700647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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-0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.653407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103211 6.706995 2 9 0 -1.697901 11.030892 3.033312 3 9 0 2.321181 9.169570 -0.074197 4 8 0 1.177292 8.315295 4.492410 5 7 0 1.079636 11.286690 4.980749 6 7 0 2.365469 11.070324 5.325365 7 7 0 2.158516 13.025108 4.211842 8 7 0 -0.480522 7.326307 6.511777 9 7 0 3.577082 4.015029 12.028559 10 6 0 2.968294 12.140111 4.843969 11 6 0 0.977194 12.448408 4.315612 12 6 0 0.046913 10.313817 5.240872 13 6 0 0.063476 9.133613 4.239533 14 6 0 -1.258148 8.319288 4.395902 15 6 0 -1.262547 7.089615 3.487109 16 6 0 -1.427920 7.895404 5.824344 17 6 0 -2.170528 7.374868 8.072310 18 6 0 -0.877210 7.027841 7.795480 19 6 0 2.820746 4.525163 11.313045 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209399 6.270656 10.078578 22 6 0 0.686343 5.659755 10.934053 23 6 0 1.889814 5.153199 10.432540 24 6 0 2.181396 5.264897 9.070373 25 6 0 1.275727 5.875541 8.223213 26 6 0 0.192781 9.629640 2.811920 27 6 0 1.221349 9.171549 1.995044 28 6 0 1.317741 9.627873 0.693661 29 6 0 0.424138 10.533347 0.153396 30 6 0 -0.604218 11.000353 0.960187 31 6 0 -0.697885 10.542419 2.259051 32 1 0 4.029000 12.289453 4.960056 33 1 0 0.037398 12.824337 3.946946 34 1 0 0.991749 7.853996 5.328312 35 1 0 -2.085141 8.975122 4.125332 36 1 0 -2.727355 7.232245 8.982042 37 1 0 -1.127630 6.672378 10.482497 38 1 0 0.464442 5.577806 11.987982 39 1 0 3.110722 4.872413 8.683969 40 1 0 1.494941 5.956788 7.169179 41 1 0 1.937656 8.464633 2.381736 42 1 0 0.534638 10.864775 -0.868140 43 1 0 -1.328739 11.713586 0.596326 44 1 0 -0.907554 10.831538 5.209475 45 1 0 0.199151 9.921064 6.243318 46 1 0 -0.412145 6.452177 3.721678 47 1 0 -2.178092 6.518176 3.627625 48 1 0 -1.197712 7.387442 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382621 3.401861 5.619262 3.012840 0.000000 6 N 6.202026 4.665409 5.724517 3.113802 1.348681 7 N 7.487701 4.498642 5.767301 4.819114 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523580 9 N 9.328367 12.568303 13.214510 9.002489 10.430049 10 C 7.364423 5.126619 5.781975 4.237983 2.077032 11 C 6.296998 3.287822 5.641587 4.141729 1.342568 12 C 3.966847 2.903772 5.893348 2.414963 1.442450 13 C 3.993452 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752970 3.991131 5.463718 2.909594 5.033112 16 C 1.731160 4.206428 7.104367 2.955924 4.301199 17 C 1.711866 6.243508 9.474280 4.990791 5.951780 18 C 2.538383 6.275046 8.760624 4.097413 5.467153 19 C 8.171580 11.458476 12.308101 7.974152 9.425906 20 C 3.975438 7.546971 9.488402 4.770953 6.242648 21 C 4.688189 8.631991 10.857549 6.108088 7.267054 22 C 6.059615 9.846595 11.669321 6.984818 8.201153 23 C 6.749030 10.107796 11.256502 6.766955 8.246098 24 C 6.283988 9.205528 9.944303 5.592039 7.362126 25 C 4.971898 7.896530 8.988360 4.458810 6.311305 26 C 5.204126 2.363726 3.615442 2.349641 2.869869 27 C 6.352221 3.613472 2.343372 2.640445 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602987 29 C 7.740952 3.611719 2.347437 4.930927 4.929557 30 C 6.833868 2.344125 3.602732 4.781205 4.368326 31 C 5.531246 1.355772 4.055061 3.669369 3.334840 32 H 8.283923 6.172011 6.163929 4.913743 3.115238 33 H 6.208900 2.657524 5.894284 4.682772 2.125880 34 H 4.138691 4.753305 5.717099 0.972602 3.451364 35 H 2.844897 2.359799 6.090117 3.348669 4.011346 36 H 2.442361 7.132803 10.547815 6.047814 6.851427 37 H 4.410463 8.649405 11.383060 6.625178 7.512199 38 H 6.753030 10.705045 12.721808 8.011592 9.059313 39 H 7.106787 9.642595 9.787461 5.758537 7.679981 40 H 4.915184 7.283280 7.966878 3.581696 5.776640 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764899 4.498128 2.587625 5.970624 5.889357 43 H 7.269945 2.557587 4.499282 5.745263 5.020525 44 H 3.696824 2.323806 6.411245 3.345481 2.051440 45 H 3.624968 3.890329 6.706620 2.569228 2.057734 46 H 4.223784 4.805377 5.409618 2.567401 5.213750 47 H 3.538326 4.576942 6.401315 3.903344 5.931481 48 H 4.648436 3.724836 4.678730 3.271877 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688091 0.000000 9 N 9.807039 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152123 10.863052 0.000000 11 C 2.201369 1.318663 5.760555 11.720531 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198289 4.419693 2.953876 9.960635 4.224019 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691022 6.889048 3.133082 10.287442 6.726708 16 C 4.971810 6.463478 1.301537 8.865643 6.189133 17 C 6.463543 8.097472 2.300814 7.744381 7.716037 18 C 5.740916 7.617435 1.376349 6.843735 7.045184 19 C 8.882496 11.095707 6.465056 1.159414 9.992905 20 C 6.220559 8.289058 2.455743 5.377781 7.515889 21 C 7.229094 9.254633 3.729608 4.819514 8.482297 22 C 7.971895 10.079873 4.867801 3.501349 9.181036 23 C 7.830828 10.036744 5.070825 2.586423 9.011780 24 C 6.911002 9.155693 4.228668 3.501567 8.108653 25 C 6.047383 8.245407 2.849236 4.820622 7.316346 26 C 3.621264 4.165705 4.409946 11.310340 4.258540 27 C 4.000674 4.543390 5.167414 11.524348 4.469961 28 C 4.962971 4.962429 6.510102 12.848679 5.124522 29 C 5.550349 5.068325 7.178616 13.908595 5.572782 30 C 5.280030 4.722880 6.658384 13.739974 5.398672 31 C 4.366360 4.258657 5.336320 12.503018 4.761858 32 H 2.094531 2.144697 6.883055 10.891926 1.077440 33 H 3.224362 2.147002 6.088919 12.467787 3.140536 34 H 3.497411 5.417403 1.961282 8.143397 4.744692 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351122 8.954541 3.340556 7.705691 8.582028 37 H 7.624939 9.511942 4.075904 5.620154 8.858086 38 H 8.841501 10.899567 5.825722 3.483166 10.018485 39 H 7.088704 9.347355 4.861795 3.484090 8.221029 40 H 5.505064 7.690730 2.492030 5.631990 6.768372 41 H 3.954441 4.918943 4.919412 10.749320 4.542461 42 H 6.461709 5.754149 8.247089 14.916445 6.338561 43 H 6.035294 5.191627 7.413518 14.629792 6.057136 44 H 3.283768 3.899719 3.763641 10.633751 4.107086 45 H 2.618467 4.195366 2.695699 8.930884 3.814511 46 H 5.622654 7.074743 2.924625 9.531940 6.711148 47 H 6.651941 7.841405 3.442841 10.486346 7.718221 48 H 5.879871 6.795542 4.132805 11.228149 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503807 1.499649 2.477763 17 C 7.054201 4.644514 4.772226 3.903889 4.682934 18 C 6.703047 4.263528 4.238388 3.656512 4.326010 19 C 10.730358 8.835947 8.881156 8.881420 9.192115 20 C 7.544427 5.242692 5.249813 4.912713 5.438185 21 C 8.531378 6.310012 6.508874 6.131034 6.725123 22 C 9.485471 7.381157 7.567843 7.321309 7.829409 23 C 9.563982 7.548621 7.585021 7.508314 7.869314 24 C 8.698315 6.686755 6.541374 6.558235 6.809052 25 C 7.652520 5.486588 5.287183 5.200070 5.508856 26 C 3.289657 2.527684 1.516853 2.516191 3.004261 27 C 4.022742 3.635860 2.525835 3.555049 3.567975 28 C 4.603251 4.771022 3.793505 4.696189 4.572088 29 C 4.614907 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406799 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118970 6.635843 7.563621 33 H 1.077243 2.824366 3.702395 4.709084 5.898164 34 H 4.704721 2.636491 1.919519 2.479500 3.009345 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918813 5.584712 5.821970 4.936893 5.688611 37 H 8.707656 6.489551 6.815498 6.306821 7.009119 38 H 10.311807 8.253947 8.534811 8.253649 8.805277 39 H 9.001677 7.130969 6.869974 7.025346 7.144846 40 H 7.109996 4.979846 4.552377 4.566396 4.737582 41 H 4.531316 3.894747 2.722406 3.780364 3.654289 42 H 5.438293 6.153166 5.413616 6.115858 6.037375 43 H 4.437384 5.042180 4.676268 5.095392 5.453633 44 H 2.639230 1.086291 2.183262 2.663873 4.134555 45 H 3.272440 1.087349 2.157230 2.846463 4.213117 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015033 2.496365 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140546 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192006 5.722772 10.258217 6.734811 27 C 4.828117 7.187911 6.530276 10.534331 7.363074 28 C 6.071574 8.466908 7.874885 11.877205 8.739273 29 C 6.522922 8.911649 8.507851 12.898828 9.517894 30 C 5.829170 8.135095 7.910538 12.682277 9.047107 31 C 4.500106 6.782039 6.560219 11.426415 7.714705 32 H 7.059223 8.501378 7.732729 10.104680 8.038692 33 H 5.474135 7.182638 7.017627 11.440399 8.010776 34 H 2.470336 4.214153 3.203507 7.088257 3.802758 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756318 4.032649 2.677033 4.580277 2.144399 41 H 4.847956 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971410 9.579859 13.921144 10.586347 43 H 6.474606 8.684666 8.601623 13.555063 9.809004 44 H 3.044622 4.662563 4.599614 9.535416 5.744034 45 H 2.631767 3.929849 3.455214 7.854340 4.314547 46 H 2.745160 4.782392 4.140476 8.473124 5.014398 47 H 2.699090 4.526500 4.395801 9.382226 5.560870 48 H 3.427878 5.713614 5.374972 10.150550 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999572 7.885037 6.674439 27 C 8.706650 9.618982 9.369382 8.139036 7.046753 28 C 10.083637 11.000466 10.732928 9.484238 8.412843 29 C 10.820404 11.833985 11.694229 10.505094 9.356405 30 C 10.279639 11.387078 11.407668 10.316503 9.085673 31 C 8.923653 10.050480 10.126490 9.084967 7.825991 32 H 8.966003 9.529685 9.243934 8.345821 7.704998 33 H 8.978227 10.028560 10.214731 9.380371 8.252617 34 H 5.149247 6.027627 5.844139 4.703373 3.517866 35 H 6.802476 8.064208 8.377841 7.511494 6.139663 36 H 2.909836 4.235139 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286421 9.087093 8.705362 7.418598 6.423738 42 H 11.894963 12.899884 12.734362 11.525818 10.396845 43 H 10.990519 12.148169 12.253525 11.212320 9.951655 44 H 6.707997 7.877730 8.206656 7.445511 6.197680 45 H 5.310519 6.356029 6.568140 5.796674 4.630903 46 H 6.362722 7.338457 7.212629 6.061735 4.842028 47 H 6.749208 7.894666 8.044743 7.085150 5.784572 48 H 7.780695 8.868326 8.852751 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137658 5.712886 6.259626 6.255194 33 H 3.393894 4.307496 4.737143 4.448508 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234992 8.256592 9.528856 9.938519 9.113534 37 H 8.326262 9.154257 10.513615 11.135771 10.472809 38 H 10.034505 10.646442 12.028834 12.830294 12.335247 39 H 8.101022 8.172761 9.469646 10.584639 10.536092 40 H 5.845612 6.097641 7.445845 8.444686 8.270164 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360040 3.611725 4.716614 5.485249 5.324344 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214907 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717604 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388301 5.246260 0.000000 35 H 2.804266 7.004589 4.399255 3.488744 0.000000 36 H 7.763673 9.348800 8.016704 5.250528 5.199778 37 H 9.098735 9.414867 9.050818 5.696807 6.828836 38 H 10.984102 10.351040 10.832952 7.057641 8.936632 39 H 9.377315 8.350045 9.752835 4.963901 8.038058 40 H 7.067239 7.169682 7.724665 2.690984 5.585009 41 H 3.358322 5.064653 5.006784 3.154351 4.414026 42 H 3.376736 6.943208 5.222277 6.904329 5.947167 43 H 2.129381 6.933912 3.785070 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682283 3.705196 2.395458 3.255558 46 H 4.353276 7.438491 6.391968 2.552898 3.054031 47 H 4.500949 8.579686 6.691639 3.837270 2.508573 48 H 3.199567 7.595272 5.774926 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175888 8.844801 10.138249 7.348352 5.422629 42 H 10.993723 12.213775 13.900966 11.566650 9.466204 43 H 9.610347 11.099126 13.062662 11.485662 9.182391 44 H 5.522576 6.719509 8.685173 7.983096 5.777163 45 H 4.826468 5.503177 7.206625 6.318458 4.272210 46 H 5.800011 6.802138 8.358511 6.287335 3.970850 47 H 5.429674 6.936607 8.818325 7.499780 5.133121 48 H 6.718203 8.072399 9.857013 7.990522 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371497 6.436913 6.187924 4.651642 4.331920 47 H 4.720203 6.816431 6.074740 4.766718 4.906402 48 H 3.315799 5.103999 4.705285 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494246089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095725142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000031 -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2349 2178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005719 0.000002181 2 9 0.000002874 0.000004356 0.000002021 3 9 -0.000002758 -0.000002420 -0.000001283 4 8 -0.000001148 -0.000001272 -0.000000581 5 7 0.000004933 -0.000001123 0.000000009 6 7 0.000004699 -0.000003820 -0.000000901 7 7 0.000007194 -0.000003050 -0.000000284 8 7 -0.000001491 0.000001298 0.000000367 9 7 -0.000003709 -0.000007424 -0.000003369 10 6 0.000006223 -0.000004907 -0.000001016 11 6 0.000006436 -0.000000811 0.000000452 12 6 0.000003133 0.000000477 0.000000580 13 6 0.000000408 0.000000742 0.000000285 14 6 -0.000001158 0.000003195 0.000001157 15 6 -0.000004059 0.000003412 0.000000860 16 6 -0.000000967 0.000003082 0.000001097 17 6 -0.000000261 0.000004031 0.000001524 18 6 -0.000001058 0.000001684 0.000000474 19 6 -0.000003088 -0.000005993 -0.000002579 20 6 -0.000001625 -0.000000229 -0.000000252 21 6 -0.000000860 -0.000000034 -0.000000167 22 6 -0.000001381 -0.000001852 -0.000000928 23 6 -0.000002741 -0.000003954 -0.000001889 24 6 -0.000003484 -0.000004227 -0.000002081 25 6 -0.000002917 -0.000002366 -0.000001251 26 6 0.000000176 0.000000881 0.000000323 27 6 -0.000001259 -0.000000868 -0.000000494 28 6 -0.000001366 -0.000000787 -0.000000380 29 6 -0.000000060 0.000001052 0.000000343 30 6 0.000001378 0.000002748 0.000001201 31 6 0.000001444 0.000002609 0.000001199 32 1 0.000006633 -0.000006690 -0.000001799 33 1 0.000006900 0.000000846 0.000001190 34 1 -0.000001306 -0.000001187 -0.000000629 35 1 -0.000000140 0.000004786 0.000001828 36 1 0.000000134 0.000004881 0.000001919 37 1 0.000000162 0.000001601 0.000000633 38 1 -0.000000776 -0.000001704 -0.000000732 39 1 -0.000004443 -0.000005862 -0.000002794 40 1 -0.000003530 -0.000002533 -0.000001398 41 1 -0.000002324 -0.000002248 -0.000001172 42 1 -0.000000190 0.000001053 0.000000384 43 1 0.000002420 0.000004168 0.000001911 44 1 0.000004018 0.000002337 0.000001374 45 1 0.000003161 0.000000085 0.000000427 46 1 -0.000005079 0.000001772 0.000000065 47 1 -0.000005021 0.000005038 0.000001337 48 1 -0.000004254 0.000003509 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000041 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= -7.14D-11 DEPred=-1.65D-11 R= 4.32D+00 Trust test= 4.32D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00237 0.00289 0.00346 0.00696 Eigenvalues --- 0.00842 0.01138 0.01345 0.01689 0.01759 Eigenvalues --- 0.01831 0.01893 0.01951 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02297 0.02313 0.02317 0.02327 0.02555 Eigenvalues --- 0.02596 0.02676 0.03841 0.04524 0.04726 Eigenvalues --- 0.04858 0.04989 0.05377 0.05456 0.05599 Eigenvalues --- 0.05697 0.05957 0.06009 0.06552 0.06991 Eigenvalues --- 0.07541 0.08313 0.08504 0.09611 0.12755 Eigenvalues --- 0.14945 0.15562 0.15787 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16084 0.16158 0.16459 0.17110 Eigenvalues --- 0.19201 0.19478 0.20691 0.22058 0.22253 Eigenvalues --- 0.22818 0.22910 0.23107 0.23612 0.24040 Eigenvalues --- 0.24247 0.24636 0.24950 0.25000 0.25098 Eigenvalues --- 0.25221 0.25755 0.25886 0.26389 0.26432 Eigenvalues --- 0.29560 0.30021 0.30495 0.31365 0.32544 Eigenvalues --- 0.33673 0.34153 0.34824 0.34953 0.34997 Eigenvalues --- 0.35069 0.35125 0.35358 0.35844 0.35950 Eigenvalues --- 0.35988 0.35998 0.36035 0.36083 0.36188 Eigenvalues --- 0.36407 0.36488 0.36621 0.37187 0.38531 Eigenvalues --- 0.39154 0.40216 0.41422 0.42391 0.42927 Eigenvalues --- 0.43191 0.43779 0.46105 0.46268 0.46849 Eigenvalues --- 0.47103 0.47381 0.47622 0.47994 0.48313 Eigenvalues --- 0.48841 0.49462 0.50507 0.52218 0.52769 Eigenvalues --- 0.53532 0.53849 0.54533 0.55839 0.60192 Eigenvalues --- 0.63649 0.67446 1.28936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.98114397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83788988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85098 D7 -2.93425 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 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3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000027 0.000004 NO Predicted change in Energy=-1.472723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103206 6.706988 2 9 0 -1.697890 11.030892 3.033326 3 9 0 2.321188 9.169587 -0.074199 4 8 0 1.177295 8.315275 4.492402 5 7 0 1.079635 11.286682 4.980745 6 7 0 2.365481 11.070312 5.325309 7 7 0 2.158477 13.025129 4.211852 8 7 0 -0.480523 7.326295 6.511772 9 7 0 3.577075 4.015042 12.028574 10 6 0 2.968283 12.140116 4.843924 11 6 0 0.977162 12.448419 4.315646 12 6 0 0.046924 10.313798 5.240877 13 6 0 0.063483 9.133600 4.239531 14 6 0 -1.258144 8.319277 4.395896 15 6 0 -1.262547 7.089607 3.487101 16 6 0 -1.427919 7.895393 5.824337 17 6 0 -2.170529 7.374866 8.072305 18 6 0 -0.877211 7.027835 7.795476 19 6 0 2.820740 4.525172 11.313057 20 6 0 0.069092 6.385299 8.712482 21 6 0 -0.209392 6.270683 10.078582 22 6 0 0.686349 5.659786 10.934060 23 6 0 1.889809 5.153205 10.432547 24 6 0 2.181382 5.264874 9.070376 25 6 0 1.275713 5.875514 8.223212 26 6 0 0.192789 9.629637 2.811921 27 6 0 1.221356 9.171550 1.995041 28 6 0 1.317750 9.627886 0.693663 29 6 0 0.424149 10.533368 0.153406 30 6 0 -0.604206 11.000369 0.960201 31 6 0 -0.697874 10.542424 2.259061 32 1 0 4.028992 12.289461 4.959977 33 1 0 0.037352 12.824354 3.947024 34 1 0 0.991753 7.853975 5.328304 35 1 0 -2.085135 8.975115 4.125327 36 1 0 -2.727355 7.232247 8.982038 37 1 0 -1.127614 6.672427 10.482501 38 1 0 0.464456 5.577860 11.987993 39 1 0 3.110699 4.872370 8.683972 40 1 0 1.494920 5.956739 7.169175 41 1 0 1.937661 8.464629 2.381727 42 1 0 0.534651 10.864806 -0.868126 43 1 0 -1.328725 11.713608 0.596347 44 1 0 -0.907548 10.831510 5.209495 45 1 0 0.199178 9.921040 6.243318 46 1 0 -0.412150 6.452163 3.721672 47 1 0 -2.178095 6.518173 3.627611 48 1 0 -1.197704 7.387436 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647024 4.215468 4.784577 0.000000 5 N 5.382616 3.401839 5.619253 3.012853 0.000000 6 N 6.202042 4.665374 5.724456 3.113800 1.348681 7 N 7.487685 4.498607 5.767313 4.819144 2.185702 8 N 2.551100 5.225477 7.390692 2.793617 4.523583 9 N 9.328367 12.568289 13.214526 9.002490 10.430046 10 C 7.364428 5.126578 5.781929 4.237997 2.077032 11 C 6.296973 3.287800 5.641621 4.141761 1.342568 12 C 3.966842 2.903770 5.893346 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822663 15 C 3.752972 3.991135 5.463728 2.909591 5.033113 16 C 1.731160 4.206422 7.104372 2.955925 4.301200 17 C 1.711866 6.243495 9.474285 4.990792 5.951774 18 C 2.538383 6.275034 8.760631 4.097414 5.467151 19 C 8.171579 11.458462 12.308116 7.974153 9.425903 20 C 3.975438 7.546958 9.488412 4.770954 6.242645 21 C 4.688188 8.631967 10.857552 6.108082 7.267034 22 C 6.059614 9.846572 11.669326 6.984813 8.201134 23 C 6.749029 10.107782 11.256515 6.766956 8.246095 24 C 6.283988 9.205525 9.944324 5.592046 7.362140 25 C 4.971898 7.896528 8.988380 4.458819 6.311322 26 C 5.204124 2.363726 3.615442 2.349642 2.869859 27 C 6.352222 3.613472 2.343372 2.640447 3.661733 28 C 7.503065 4.066513 1.344076 4.021578 4.602974 29 C 7.740950 3.611719 2.347437 4.930928 4.929537 30 C 6.833863 2.344126 3.602732 4.781205 4.368303 31 C 5.531240 1.355772 4.055061 3.669369 3.334820 32 H 8.283937 6.171965 6.163857 4.913752 3.115238 33 H 6.208856 2.657520 5.894358 4.682809 2.125880 34 H 4.138695 4.753304 5.717103 0.972602 3.451376 35 H 2.844896 2.359797 6.090116 3.348669 4.011340 36 H 2.442362 7.132789 10.547820 6.047816 6.851420 37 H 4.410462 8.649372 11.383056 6.625167 7.512165 38 H 6.753029 10.705016 12.721810 8.011584 9.059285 39 H 7.106787 9.642599 9.787489 5.758550 7.680008 40 H 4.915184 7.283290 7.966905 3.581716 5.776676 41 H 6.501272 4.497501 2.583724 2.248424 3.931296 42 H 8.764897 4.498128 2.587625 5.970625 5.889336 43 H 7.269938 2.557587 4.499282 5.745264 5.020499 44 H 3.696799 2.323812 6.411251 3.345480 2.051439 45 H 3.624979 3.890333 6.706611 2.569223 2.057736 46 H 4.223783 4.805383 5.409636 2.567400 5.213757 47 H 3.538330 4.576943 6.401324 3.903343 5.931480 48 H 4.648438 3.724845 4.678736 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850267 6.688098 0.000000 9 N 9.807067 12.012295 7.606813 0.000000 10 C 1.318932 1.355930 6.152142 10.863087 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289156 9.910051 3.468047 13 C 3.198275 4.419702 2.953874 9.960630 4.224014 14 C 4.643561 5.818265 2.463258 10.008175 5.715087 15 C 5.691011 6.889055 3.133085 10.287452 6.726703 16 C 4.971823 6.463477 1.301537 8.865644 6.189142 17 C 6.463567 8.097460 2.300814 7.744380 7.716051 18 C 5.740941 7.617434 1.376349 6.843735 7.045204 19 C 8.882525 11.095718 6.465057 1.159414 9.992939 20 C 6.220586 8.289062 2.455743 5.377781 7.515915 21 C 7.229109 9.254613 3.729606 4.819514 8.482306 22 C 7.971912 10.079857 4.867800 3.501348 9.181050 23 C 7.830857 10.036754 5.070825 2.586423 9.011812 24 C 6.911045 9.155727 4.228670 3.501567 8.108704 25 C 6.047427 8.245440 2.849238 4.820622 7.316394 26 C 3.621223 4.165706 4.409946 11.310339 4.258510 27 C 4.000625 4.543403 5.167419 11.524356 4.469930 28 C 4.962910 4.962432 6.510107 12.848688 5.124473 29 C 5.550284 5.068308 7.178618 13.908599 5.572720 30 C 5.279971 4.722849 6.658383 13.739971 5.398611 31 C 4.366313 4.258633 5.336317 12.503012 4.761811 32 H 2.094531 2.144697 6.883081 10.891983 1.077440 33 H 3.224363 2.147002 6.088906 12.467761 3.140536 34 H 3.497422 5.417429 1.961285 8.143397 4.744713 35 H 5.063377 5.866714 3.314892 10.914406 6.005884 36 H 7.351149 8.954524 3.340556 7.705688 8.582043 37 H 7.624942 9.511900 4.075900 5.620154 8.858078 38 H 8.841510 10.899537 5.825720 3.483165 10.018487 39 H 7.088756 9.347409 4.861798 3.484090 8.221094 40 H 5.505120 7.690786 2.492034 5.631991 6.768437 41 H 3.954401 4.918971 4.919420 10.749333 4.542445 42 H 6.461641 5.754128 8.247093 14.916450 6.338494 43 H 6.035235 5.191583 7.413516 14.629785 6.057070 44 H 3.283772 3.899713 3.763616 10.633716 4.107086 45 H 2.618480 4.195364 2.695692 8.930855 3.814518 46 H 5.622649 7.074763 2.924627 9.531951 6.711154 47 H 6.651935 7.841408 3.442848 10.486364 7.718217 48 H 5.879846 6.795546 4.132806 11.228156 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054175 4.644503 4.772224 3.903888 4.682938 18 C 6.703033 4.263514 4.238384 3.656512 4.326015 19 C 10.730349 8.835927 8.881151 8.881421 9.192124 20 C 7.544414 5.242675 5.249808 4.912713 5.438191 21 C 8.531340 6.309981 6.508861 6.131031 6.725132 22 C 9.485437 7.381126 7.567831 7.321307 7.829418 23 C 9.563972 7.548602 7.585016 7.508314 7.869322 24 C 8.698329 6.686748 6.541376 6.558238 6.809057 25 C 7.652535 5.486585 5.287187 5.200074 5.508860 26 C 3.289676 2.527683 1.516852 2.516192 3.004266 27 C 4.022774 3.635858 2.525835 3.555052 3.567982 28 C 4.603278 4.771019 3.793505 4.696192 4.572098 29 C 4.614920 5.106160 4.334264 5.072576 5.081136 30 C 3.982033 4.384010 3.832055 4.406801 4.702414 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118961 6.635839 7.563612 33 H 1.077243 2.824365 3.702419 4.709088 5.898185 34 H 4.704743 2.636488 1.919518 2.479502 3.009345 35 H 4.634406 2.753579 2.157480 1.089607 2.153862 36 H 7.918782 5.584699 5.821966 4.936893 5.688615 37 H 8.707598 6.489510 6.815480 6.306815 7.009128 38 H 10.311759 8.253910 8.534796 8.253646 8.805288 39 H 9.001709 7.130972 6.869983 7.025351 7.144851 40 H 7.110036 4.979858 4.552392 4.566402 4.737582 41 H 4.531356 3.894746 2.722407 3.780367 3.654294 42 H 5.438304 6.153162 5.413616 6.115861 6.037387 43 H 4.437370 5.042176 4.676267 5.095394 5.453643 44 H 2.639222 1.086291 2.183262 2.663864 4.134550 45 H 3.272434 1.087350 2.157230 2.846471 4.213120 46 H 6.183695 4.175039 2.772094 2.157870 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818390 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521182 4.938353 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835225 6.192003 5.722770 10.258216 6.734809 27 C 4.828120 7.187913 6.530279 10.534338 7.363078 28 C 6.071577 8.466909 7.874889 11.877213 8.739278 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135089 7.910534 12.682273 9.047103 31 C 4.500104 6.782032 6.560213 11.426409 7.714699 32 H 7.059238 8.501405 7.732761 10.104736 8.038733 33 H 5.474119 7.182590 7.017595 11.440372 8.010745 34 H 2.470340 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721969 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157534 5.876052 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847961 7.102640 6.268697 9.801418 6.920522 42 H 7.580116 9.971409 9.579860 13.921149 10.586349 43 H 6.474604 8.684658 8.601616 13.555056 9.808997 44 H 3.044602 4.662531 4.599583 9.535381 5.744000 45 H 2.631774 3.929848 3.455205 7.854312 4.314528 46 H 2.745159 4.782394 4.140478 8.473133 5.014404 47 H 2.699093 4.526510 4.395811 9.382243 5.560883 48 H 3.427879 5.713618 5.374975 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999570 7.885044 6.674446 27 C 8.706647 9.618980 9.369388 8.139050 7.046767 28 C 10.083634 11.000465 10.732935 9.484253 8.412858 29 C 10.820396 11.833979 11.694232 10.505106 9.356417 30 C 10.279625 11.387065 11.407664 10.316509 9.085680 31 C 8.923637 10.050465 10.126484 9.084970 7.825996 32 H 8.966031 9.529718 9.243987 8.345890 7.705061 33 H 8.978167 10.028505 10.214702 9.380370 8.252618 34 H 5.149243 6.027624 5.844140 4.703378 3.517874 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909837 4.235139 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286423 9.087097 8.705373 7.418616 6.423756 42 H 11.894956 12.899878 12.734366 11.525832 10.396858 43 H 10.990502 12.148153 12.253518 11.212324 9.951659 44 H 6.707948 7.877683 8.206621 7.445490 6.197662 45 H 5.310488 6.355996 6.568114 5.796660 4.630895 46 H 6.362731 7.338467 7.212638 6.061740 4.842032 47 H 6.749227 7.894686 8.044758 7.085160 5.784579 48 H 7.780701 8.868333 8.852757 7.736741 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138606 5.137610 5.712815 6.259543 6.255117 33 H 3.393941 4.307560 4.737212 4.448569 3.558037 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256593 9.528857 9.938516 9.113527 37 H 8.326244 9.154247 10.513605 11.135755 10.472786 38 H 10.034491 10.646436 12.028829 12.830282 12.335229 39 H 8.101035 8.172782 9.469669 10.584658 10.536106 40 H 5.845629 6.097664 7.445869 8.444708 8.270181 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443754 4.433333 5.668846 6.124752 5.451762 46 H 3.360050 3.611739 4.716631 5.485266 5.324358 47 H 3.995954 4.611070 5.522617 5.913000 5.448146 48 H 2.664147 3.038882 3.795294 4.214919 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717548 0.000000 33 H 2.932061 4.152755 0.000000 34 H 4.416203 5.388323 5.246282 0.000000 35 H 2.804264 7.004575 4.399247 3.488746 0.000000 36 H 7.763664 9.348829 8.016647 5.250532 5.199777 37 H 9.098710 9.414878 9.050735 5.696799 6.828827 38 H 10.984082 10.351064 10.832880 7.057635 8.936626 39 H 9.377325 8.350128 9.752855 4.963911 8.038063 40 H 7.067254 7.169759 7.724694 2.691001 5.585015 41 H 3.358322 5.064621 5.006848 3.154355 4.414025 42 H 3.376736 6.943116 5.222337 6.904331 5.947166 43 H 2.129381 6.933830 3.785097 6.532442 4.530475 44 H 2.971968 5.153378 2.541278 3.533719 2.451190 45 H 4.130996 4.682292 3.705184 2.395450 3.255571 46 H 4.353287 7.438494 6.391999 2.552897 3.054031 47 H 4.500954 8.579680 6.691648 3.837273 2.508571 48 H 3.199577 7.595246 5.774958 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175894 8.844797 10.138250 7.348376 5.422655 42 H 10.993721 12.213759 13.900955 11.566671 9.466227 43 H 9.610337 11.099099 13.062639 11.485674 9.182406 44 H 5.522542 6.719449 8.685118 7.983085 5.777161 45 H 4.826467 5.503138 7.206586 6.318450 4.272217 46 H 5.800013 6.802148 8.358523 6.287339 3.970848 47 H 5.429685 6.936629 8.818348 7.499787 5.133120 48 H 6.718208 8.072406 9.857021 7.990526 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371510 6.436932 6.187938 4.651636 4.331919 47 H 4.720208 6.816441 6.074747 4.766710 4.906410 48 H 3.315797 5.104013 4.705300 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6501062507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102541406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000033 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000107 0.000005671 0.000002272 2 9 0.000002926 0.000004252 0.000002014 3 9 -0.000002757 -0.000002444 -0.000001260 4 8 -0.000000946 -0.000001405 -0.000000745 5 7 0.000004478 -0.000001502 0.000000232 6 7 0.000004501 -0.000003591 -0.000000873 7 7 0.000007761 -0.000003120 -0.000000287 8 7 -0.000001409 0.000001247 0.000000240 9 7 -0.000003589 -0.000007514 -0.000003299 10 6 0.000006254 -0.000004476 -0.000001147 11 6 0.000006511 -0.000001136 0.000000362 12 6 0.000003188 0.000000722 0.000000645 13 6 0.000000038 0.000000832 0.000000404 14 6 -0.000001085 0.000003179 0.000001006 15 6 -0.000004079 0.000003383 0.000000770 16 6 -0.000000853 0.000003297 0.000001156 17 6 -0.000000268 0.000004075 0.000001561 18 6 -0.000001154 0.000001748 0.000000576 19 6 -0.000003309 -0.000005832 -0.000002732 20 6 -0.000001640 -0.000000259 -0.000000331 21 6 -0.000000883 -0.000000026 -0.000000063 22 6 -0.000001428 -0.000001899 -0.000000843 23 6 -0.000002623 -0.000004030 -0.000001843 24 6 -0.000003399 -0.000004210 -0.000002056 25 6 -0.000002932 -0.000002346 -0.000001292 26 6 0.000000130 0.000000803 0.000000391 27 6 -0.000001293 -0.000000866 -0.000000465 28 6 -0.000001374 -0.000000679 -0.000000577 29 6 -0.000000068 0.000000980 0.000000442 30 6 0.000001342 0.000002740 0.000001280 31 6 0.000001450 0.000002651 0.000001135 32 1 0.000006555 -0.000006748 -0.000001784 33 1 0.000006821 0.000000959 0.000001157 34 1 -0.000001383 -0.000001200 -0.000000611 35 1 -0.000000085 0.000004753 0.000001829 36 1 0.000000120 0.000004855 0.000001867 37 1 0.000000169 0.000001540 0.000000622 38 1 -0.000000795 -0.000001713 -0.000000773 39 1 -0.000004441 -0.000005849 -0.000002807 40 1 -0.000003514 -0.000002522 -0.000001411 41 1 -0.000002282 -0.000002304 -0.000001130 42 1 -0.000000188 0.000001045 0.000000385 43 1 0.000002430 0.000004164 0.000001897 44 1 0.000004170 0.000002380 0.000001447 45 1 0.000003126 0.000000049 0.000000382 46 1 -0.000005048 0.000001767 0.000000074 47 1 -0.000005000 0.000005079 0.000001353 48 1 -0.000004252 0.000003502 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007761 RMS 0.000002803 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 0.000000057 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 2.96D-11 DEPred=-1.47D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00231 0.00306 0.00349 0.00690 Eigenvalues --- 0.00844 0.01135 0.01349 0.01688 0.01756 Eigenvalues --- 0.01824 0.01888 0.01952 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02297 0.02313 0.02317 0.02327 0.02559 Eigenvalues --- 0.02599 0.02667 0.03833 0.04527 0.04728 Eigenvalues --- 0.04856 0.04971 0.05366 0.05455 0.05599 Eigenvalues --- 0.05697 0.05942 0.05980 0.06555 0.06915 Eigenvalues --- 0.07556 0.08319 0.08487 0.09611 0.12752 Eigenvalues --- 0.14967 0.15518 0.15789 0.15893 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16020 0.16084 0.16158 0.16460 0.17108 Eigenvalues --- 0.19172 0.19494 0.20674 0.22056 0.22214 Eigenvalues --- 0.22821 0.22863 0.23105 0.23613 0.24029 Eigenvalues --- 0.24232 0.24624 0.24952 0.24998 0.25080 Eigenvalues --- 0.25221 0.25744 0.25899 0.26386 0.26435 Eigenvalues --- 0.29541 0.30035 0.30485 0.31333 0.32546 Eigenvalues --- 0.33686 0.34170 0.34812 0.34950 0.34999 Eigenvalues --- 0.35067 0.35125 0.35356 0.35845 0.35949 Eigenvalues --- 0.35988 0.35999 0.36035 0.36084 0.36186 Eigenvalues --- 0.36406 0.36488 0.36613 0.37188 0.38496 Eigenvalues --- 0.39137 0.40274 0.41399 0.42391 0.42919 Eigenvalues --- 0.43170 0.43785 0.46104 0.46266 0.46859 Eigenvalues --- 0.47124 0.47385 0.47621 0.47987 0.48311 Eigenvalues --- 0.48840 0.49483 0.50508 0.52195 0.52749 Eigenvalues --- 0.53496 0.53837 0.54547 0.55789 0.60167 Eigenvalues --- 0.63601 0.67414 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.97037250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99995356D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.308126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103207 6.706995 2 9 0 -1.697901 11.030893 3.033312 3 9 0 2.321179 9.169567 -0.074198 4 8 0 1.177291 8.315295 4.492410 5 7 0 1.079638 11.286690 4.980748 6 7 0 2.365471 11.070323 5.325366 7 7 0 2.158521 13.025105 4.211840 8 7 0 -0.480522 7.326309 6.511778 9 7 0 3.577084 4.015032 12.028560 10 6 0 2.968297 12.140108 4.843970 11 6 0 0.977198 12.448407 4.315610 12 6 0 0.046914 10.313819 5.240872 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258149 8.319289 4.395903 15 6 0 -1.262550 7.089617 3.487109 16 6 0 -1.427920 7.895405 5.824345 17 6 0 -2.170530 7.374864 8.072310 18 6 0 -0.877210 7.027840 7.795480 19 6 0 2.820747 4.525165 11.313046 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209403 6.270649 10.078577 22 6 0 0.686339 5.659749 10.934052 23 6 0 1.889814 5.153201 10.432541 24 6 0 2.181400 5.264906 9.070375 25 6 0 1.275730 5.875548 8.223215 26 6 0 0.192780 9.629640 2.811920 27 6 0 1.221348 9.171548 1.995043 28 6 0 1.317739 9.627871 0.693660 29 6 0 0.424136 10.533345 0.153396 30 6 0 -0.604219 11.000353 0.960186 31 6 0 -0.697885 10.542420 2.259051 32 1 0 4.029003 12.289449 4.960058 33 1 0 0.037404 12.824337 3.946943 34 1 0 0.991749 7.853997 5.328312 35 1 0 -2.085141 8.975124 4.125334 36 1 0 -2.727357 7.232239 8.982040 37 1 0 -1.127637 6.672365 10.482495 38 1 0 0.464437 5.577794 11.987980 39 1 0 3.110730 4.872428 8.683972 40 1 0 1.494947 5.956801 7.169182 41 1 0 1.937654 8.464632 2.381735 42 1 0 0.534636 10.864773 -0.868141 43 1 0 -1.328740 11.713586 0.596326 44 1 0 -0.907553 10.831540 5.209474 45 1 0 0.199151 9.921066 6.243318 46 1 0 -0.412147 6.452179 3.721677 47 1 0 -2.178094 6.518178 3.627627 48 1 0 -1.197716 7.387444 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647023 4.215468 4.784575 0.000000 5 N 5.382625 3.401862 5.619262 3.012839 0.000000 6 N 6.202029 4.665410 5.724519 3.113802 1.348681 7 N 7.487707 4.498644 5.767300 4.819112 2.185702 8 N 2.551100 5.225484 7.390683 2.793615 4.523579 9 N 9.328368 12.568303 13.214509 9.002489 10.430047 10 C 7.364427 5.126621 5.781976 4.237982 2.077032 11 C 6.297004 3.287824 5.641585 4.141728 1.342568 12 C 3.966851 2.903772 5.893348 2.414963 1.442450 13 C 3.993453 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752968 3.991130 5.463717 2.909594 5.033112 16 C 1.731160 4.206428 7.104367 2.955924 4.301199 17 C 1.711866 6.243511 9.474280 4.990792 5.951784 18 C 2.538383 6.275047 8.760623 4.097413 5.467154 19 C 8.171580 11.458476 12.308101 7.974152 9.425904 20 C 3.975438 7.546972 9.488402 4.770953 6.242648 21 C 4.688189 8.631993 10.857550 6.108090 7.267059 22 C 6.059615 9.846597 11.669322 6.984820 8.201157 23 C 6.749030 10.107797 11.256501 6.766955 8.246097 24 C 6.283989 9.205527 9.944301 5.592037 7.362120 25 C 4.971899 7.896528 8.988358 4.458807 6.311299 26 C 5.204128 2.363726 3.615442 2.349641 2.869869 27 C 6.352222 3.613472 2.343372 2.640445 3.661740 28 C 7.503066 4.066513 1.344076 4.021577 4.602987 29 C 7.740953 3.611719 2.347437 4.930926 4.929558 30 C 6.833870 2.344125 3.602732 4.781205 4.368327 31 C 5.531248 1.355772 4.055061 3.669369 3.334841 32 H 8.283927 6.172013 6.163932 4.913742 3.115238 33 H 6.208907 2.657525 5.894280 4.682770 2.125880 34 H 4.138691 4.753305 5.717099 0.972602 3.451363 35 H 2.844897 2.359799 6.090117 3.348669 4.011346 36 H 2.442361 7.132806 10.547815 6.047815 6.851432 37 H 4.410463 8.649410 11.383062 6.625182 7.512209 38 H 6.753030 10.705049 12.721810 8.011595 9.059319 39 H 7.106787 9.642592 9.787458 5.758534 7.679971 40 H 4.915184 7.283276 7.966874 3.581691 5.776629 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970624 5.889358 43 H 7.269947 2.557587 4.499282 5.745263 5.020527 44 H 3.696830 2.323806 6.411244 3.345482 2.051440 45 H 3.624972 3.890329 6.706620 2.569229 2.057734 46 H 4.223782 4.805376 5.409615 2.567401 5.213750 47 H 3.538322 4.576942 6.401314 3.903344 5.931481 48 H 4.648434 3.724835 4.678730 3.271878 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850246 6.688089 0.000000 9 N 9.807035 12.012279 7.606812 0.000000 10 C 1.318932 1.355930 6.152121 10.863048 0.000000 11 C 2.201369 1.318663 5.760554 11.720529 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198289 4.419693 2.953876 9.960635 4.224019 14 C 4.643566 5.818266 2.463258 10.008174 5.715091 15 C 5.691022 6.889047 3.133084 10.287444 6.726708 16 C 4.971810 6.463478 1.301537 8.865644 6.189133 17 C 6.463545 8.097477 2.300814 7.744382 7.716040 18 C 5.740916 7.617436 1.376349 6.843735 7.045185 19 C 8.882493 11.095704 6.465056 1.159414 9.992901 20 C 6.220558 8.289058 2.455743 5.377781 7.515888 21 C 7.229098 9.254639 3.729608 4.819514 8.482302 22 C 7.971898 10.079877 4.867801 3.501349 9.181040 23 C 7.830825 10.036743 5.070825 2.586423 9.011777 24 C 6.910994 9.155686 4.228668 3.501567 8.108644 25 C 6.047375 8.245400 2.849236 4.820622 7.316337 26 C 3.621265 4.165705 4.409946 11.310340 4.258541 27 C 4.000676 4.543389 5.167413 11.524348 4.469962 28 C 4.962973 4.962429 6.510102 12.848679 5.124524 29 C 5.550351 5.068326 7.178615 13.908595 5.572785 30 C 5.280033 4.722881 6.658383 13.739974 5.398675 31 C 4.366362 4.258658 5.336320 12.503018 4.761860 32 H 2.094531 2.144697 6.883053 10.891921 1.077440 33 H 3.224362 2.147002 6.088919 12.467787 3.140536 34 H 3.497410 5.417401 1.961282 8.143397 4.744690 35 H 5.063386 5.866728 3.314892 10.914407 6.005897 36 H 7.351126 8.954547 3.340556 7.705691 8.582033 37 H 7.624947 9.511953 4.075904 5.620154 8.858096 38 H 8.841506 10.899575 5.825722 3.483166 10.018491 39 H 7.088692 9.347343 4.861794 3.484090 8.221015 40 H 5.505050 7.690717 2.492029 5.631990 6.768358 41 H 3.954442 4.918942 4.919411 10.749320 4.542461 42 H 6.461712 5.754150 8.247089 14.916444 6.338564 43 H 6.035296 5.191629 7.413518 14.629792 6.057139 44 H 3.283768 3.899719 3.763641 10.633751 4.107087 45 H 2.618467 4.195366 2.695698 8.930884 3.814511 46 H 5.622654 7.074741 2.924627 9.531943 6.711147 47 H 6.651941 7.841405 3.442842 10.486348 7.718221 48 H 5.879873 6.795542 4.132806 11.228151 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528895 1.560214 0.000000 15 C 5.866814 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892110 2.503807 1.499649 2.477763 17 C 7.054206 4.644518 4.772228 3.903889 4.682932 18 C 6.703049 4.263530 4.238388 3.656512 4.326010 19 C 10.730356 8.835947 8.881156 8.881421 9.192117 20 C 7.544428 5.242693 5.249813 4.912713 5.438186 21 C 8.531384 6.310017 6.508876 6.131034 6.725123 22 C 9.485476 7.381160 7.567845 7.321310 7.829409 23 C 9.563982 7.548621 7.585021 7.508314 7.869315 24 C 8.698309 6.686752 6.541372 6.558235 6.809055 25 C 7.652514 5.486584 5.287180 5.200070 5.508859 26 C 3.289656 2.527684 1.516853 2.516191 3.004261 27 C 4.022740 3.635860 2.525835 3.555049 3.567975 28 C 4.603249 4.771022 3.793505 4.696188 4.572087 29 C 4.614907 5.106163 4.334264 5.072573 5.081124 30 C 3.982036 4.384013 3.832055 4.406798 4.702402 31 C 3.266210 3.081922 2.546903 3.134062 3.707940 32 H 3.123155 4.454101 5.118971 6.635843 7.563621 33 H 1.077243 2.824366 3.702394 4.709084 5.898163 34 H 4.704719 2.636490 1.919518 2.479500 3.009346 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918820 5.584716 5.821971 4.936893 5.688609 37 H 8.707667 6.489559 6.815502 6.306822 7.009118 38 H 10.311814 8.253952 8.534815 8.253650 8.805277 39 H 9.001667 7.130963 6.869971 7.025346 7.144850 40 H 7.109985 4.979838 4.552373 4.566395 4.737586 41 H 4.531314 3.894747 2.722406 3.780364 3.654288 42 H 5.438292 6.153166 5.413616 6.115858 6.037374 43 H 4.437385 5.042180 4.676268 5.095392 5.453632 44 H 2.639231 1.086291 2.183263 2.663873 4.134556 45 H 3.272441 1.087349 2.157230 2.846463 4.213117 46 H 6.183671 4.175039 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305752 5.195467 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258217 6.734811 27 C 4.828116 7.187911 6.530276 10.534331 7.363074 28 C 6.071574 8.466908 7.874885 11.877205 8.739273 29 C 6.522922 8.911649 8.507851 12.898828 9.517894 30 C 5.829170 8.135096 7.910539 12.682277 9.047107 31 C 4.500107 6.782040 6.560220 11.426415 7.714706 32 H 7.059223 8.501381 7.732728 10.104675 8.038690 33 H 5.474137 7.182644 7.017630 11.440399 8.010777 34 H 2.470336 4.214154 3.203508 7.088257 3.802758 35 H 2.117634 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756318 4.032650 2.677033 4.580277 2.144399 41 H 4.847955 7.102634 6.268690 9.801406 6.920513 42 H 7.580114 9.971411 9.579859 13.921144 10.586347 43 H 6.474606 8.684668 8.601623 13.555063 9.809005 44 H 3.044624 4.662568 4.599617 9.535417 5.744036 45 H 2.631767 3.929853 3.455216 7.854340 4.314548 46 H 2.745161 4.782391 4.140476 8.473126 5.014400 47 H 2.699090 4.526497 4.395800 9.382227 5.560870 48 H 3.427878 5.713613 5.374972 10.150553 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999572 7.885035 6.674437 27 C 8.706651 9.618983 9.369382 8.139034 7.046751 28 C 10.083639 11.000467 10.732928 9.484236 8.412841 29 C 10.820406 11.833987 11.694229 10.505092 9.356403 30 C 10.279641 11.387080 11.407668 10.316501 9.085671 31 C 8.923656 10.050483 10.126491 9.084965 7.825989 32 H 8.966007 9.529687 9.243930 8.345811 7.704988 33 H 8.978233 10.028566 10.214731 9.380366 8.252613 34 H 5.149249 6.027629 5.844140 4.703371 3.517864 35 H 6.802477 8.064209 8.377842 7.511493 6.139663 36 H 2.909836 4.235138 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286422 9.087094 8.705362 7.418596 6.423736 42 H 11.894965 12.899885 12.734362 11.525816 10.396842 43 H 10.990522 12.148172 12.253525 11.212318 9.951653 44 H 6.708003 7.877735 8.206657 7.445509 6.197678 45 H 5.310525 6.356033 6.568140 5.796671 4.630899 46 H 6.362722 7.338458 7.212632 6.061739 4.842032 47 H 6.749206 7.894664 8.044743 7.085153 5.784575 48 H 7.780695 8.868327 8.852753 7.736740 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138647 5.137660 5.712889 6.259630 6.255197 33 H 3.393892 4.307493 4.737140 4.448506 3.557993 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234993 8.256592 9.528856 9.938520 9.113536 37 H 8.326266 9.154260 10.513618 11.135774 10.472813 38 H 10.034508 10.646444 12.028837 12.830296 12.335251 39 H 8.101018 8.172757 9.469643 10.584635 10.536089 40 H 5.845607 6.097636 7.445841 8.444682 8.270160 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124758 5.451765 46 H 3.360039 3.611723 4.716611 5.485246 5.324341 47 H 3.995951 4.611064 5.522608 5.912990 5.448138 48 H 2.664144 3.038879 3.795286 4.214906 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388299 5.246259 0.000000 35 H 2.804266 7.004590 4.399256 3.488744 0.000000 36 H 7.763675 9.348804 8.016711 5.250529 5.199778 37 H 9.098739 9.414876 9.050830 5.696810 6.828837 38 H 10.984105 10.351046 10.832960 7.057643 8.936633 39 H 9.377312 8.350028 9.752827 4.963898 8.038058 40 H 7.067235 7.169666 7.724656 2.690978 5.585009 41 H 3.358322 5.064654 5.006781 3.154351 4.414026 42 H 3.376736 6.943212 5.222275 6.904329 5.947167 43 H 2.129381 6.933916 3.785069 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682282 3.705197 2.395458 3.255557 46 H 4.353274 7.438490 6.391967 2.552899 3.054031 47 H 4.500949 8.579686 6.691639 3.837271 2.508573 48 H 3.199566 7.595273 5.774925 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175888 8.844803 10.138251 7.348348 5.422624 42 H 10.993724 12.213778 13.900968 11.566647 9.466200 43 H 9.610349 11.099131 13.062665 11.485659 9.182387 44 H 5.522582 6.719518 8.685180 7.983091 5.777157 45 H 4.826473 5.503185 7.206631 6.318451 4.272202 46 H 5.800010 6.802137 8.358511 6.287340 3.970856 47 H 5.429670 6.936603 8.818322 7.499785 5.133127 48 H 6.718201 8.072399 9.857013 7.990527 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371495 6.436911 6.187922 4.651642 4.331920 47 H 4.720203 6.816430 6.074739 4.766719 4.906402 48 H 3.315800 5.103998 4.705283 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493375651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094854724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000035 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005731 0.000002168 2 9 0.000002876 0.000004362 0.000002015 3 9 -0.000002759 -0.000002419 -0.000001287 4 8 -0.000001169 -0.000001263 -0.000000546 5 7 0.000005002 -0.000001026 -0.000000025 6 7 0.000004775 -0.000003884 -0.000000880 7 7 0.000007090 -0.000003088 -0.000000282 8 7 -0.000001510 0.000001270 0.000000388 9 7 -0.000003706 -0.000007422 -0.000003364 10 6 0.000006210 -0.000004948 -0.000000983 11 6 0.000006387 -0.000000733 0.000000418 12 6 0.000003109 0.000000439 0.000000577 13 6 0.000000441 0.000000741 0.000000264 14 6 -0.000001155 0.000003194 0.000001173 15 6 -0.000004052 0.000003411 0.000000868 16 6 -0.000000991 0.000003078 0.000001091 17 6 -0.000000246 0.000004019 0.000001505 18 6 -0.000001042 0.000001688 0.000000487 19 6 -0.000003090 -0.000005995 -0.000002582 20 6 -0.000001628 -0.000000219 -0.000000248 21 6 -0.000000850 -0.000000037 -0.000000175 22 6 -0.000001373 -0.000001850 -0.000000941 23 6 -0.000002748 -0.000003947 -0.000001902 24 6 -0.000003497 -0.000004228 -0.000002074 25 6 -0.000002909 -0.000002377 -0.000001239 26 6 0.000000188 0.000000887 0.000000302 27 6 -0.000001249 -0.000000870 -0.000000508 28 6 -0.000001367 -0.000000797 -0.000000348 29 6 -0.000000060 0.000001059 0.000000335 30 6 0.000001383 0.000002750 0.000001187 31 6 0.000001432 0.000002614 0.000001210 32 1 0.000006650 -0.000006693 -0.000001798 33 1 0.000006920 0.000000830 0.000001203 34 1 -0.000001300 -0.000001186 -0.000000635 35 1 -0.000000146 0.000004786 0.000001827 36 1 0.000000136 0.000004882 0.000001924 37 1 0.000000160 0.000001608 0.000000636 38 1 -0.000000774 -0.000001700 -0.000000731 39 1 -0.000004448 -0.000005862 -0.000002792 40 1 -0.000003532 -0.000002535 -0.000001398 41 1 -0.000002336 -0.000002237 -0.000001180 42 1 -0.000000191 0.000001055 0.000000381 43 1 0.000002418 0.000004170 0.000001911 44 1 0.000004017 0.000002332 0.000001370 45 1 0.000003169 0.000000088 0.000000436 46 1 -0.000005084 0.000001773 0.000000064 47 1 -0.000005025 0.000005036 0.000001337 48 1 -0.000004253 0.000003511 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000055 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= 1.00D-11 DEPred=-2.31D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00239 0.00289 0.00348 0.00700 Eigenvalues --- 0.00842 0.01138 0.01352 0.01690 0.01759 Eigenvalues --- 0.01831 0.01894 0.01955 0.02113 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02240 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02297 0.02313 0.02317 0.02327 0.02553 Eigenvalues --- 0.02596 0.02686 0.03842 0.04525 0.04727 Eigenvalues --- 0.04859 0.04994 0.05379 0.05458 0.05599 Eigenvalues --- 0.05697 0.05957 0.06019 0.06552 0.07020 Eigenvalues --- 0.07550 0.08317 0.08505 0.09614 0.12755 Eigenvalues --- 0.14927 0.15563 0.15782 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16019 0.16084 0.16159 0.16459 0.17111 Eigenvalues --- 0.19207 0.19481 0.20698 0.22058 0.22259 Eigenvalues --- 0.22818 0.22917 0.23107 0.23626 0.24042 Eigenvalues --- 0.24255 0.24642 0.24950 0.25000 0.25113 Eigenvalues --- 0.25225 0.25755 0.25891 0.26396 0.26441 Eigenvalues --- 0.29560 0.30021 0.30503 0.31372 0.32542 Eigenvalues --- 0.33674 0.34156 0.34830 0.34953 0.34997 Eigenvalues --- 0.35068 0.35123 0.35358 0.35845 0.35950 Eigenvalues --- 0.35989 0.35999 0.36036 0.36083 0.36189 Eigenvalues --- 0.36410 0.36489 0.36626 0.37196 0.38533 Eigenvalues --- 0.39155 0.40230 0.41409 0.42390 0.42928 Eigenvalues --- 0.43193 0.43777 0.46104 0.46263 0.46855 Eigenvalues --- 0.47099 0.47378 0.47625 0.47994 0.48312 Eigenvalues --- 0.48841 0.49469 0.50525 0.52221 0.52811 Eigenvalues --- 0.53545 0.53848 0.54535 0.55843 0.60198 Eigenvalues --- 0.63660 0.67469 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.15044755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77898306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000035 0.000004 NO Predicted change in Energy=-2.411832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103203 6.706985 2 9 0 -1.697887 11.030893 3.033330 3 9 0 2.321189 9.169591 -0.074200 4 8 0 1.177296 8.315270 4.492400 5 7 0 1.079635 11.286680 4.980744 6 7 0 2.365484 11.070309 5.325296 7 7 0 2.158471 13.025132 4.211854 8 7 0 -0.480523 7.326294 6.511772 9 7 0 3.577073 4.015047 12.028579 10 6 0 2.968282 12.140116 4.843913 11 6 0 0.977157 12.448421 4.315654 12 6 0 0.046927 10.313793 5.240878 13 6 0 0.063485 9.133597 4.239530 14 6 0 -1.258144 8.319276 4.395895 15 6 0 -1.262547 7.089606 3.487099 16 6 0 -1.427919 7.895390 5.824336 17 6 0 -2.170530 7.374864 8.072304 18 6 0 -0.877212 7.027834 7.795476 19 6 0 2.820739 4.525175 11.313060 20 6 0 0.069091 6.385299 8.712482 21 6 0 -0.209392 6.270687 10.078582 22 6 0 0.686348 5.659791 10.934062 23 6 0 1.889808 5.153207 10.432549 24 6 0 2.181380 5.264872 9.070378 25 6 0 1.275712 5.875511 8.223213 26 6 0 0.192790 9.629636 2.811921 27 6 0 1.221356 9.171550 1.995040 28 6 0 1.317750 9.627889 0.693663 29 6 0 0.424151 10.533373 0.153408 30 6 0 -0.604204 11.000373 0.960204 31 6 0 -0.697872 10.542426 2.259063 32 1 0 4.028992 12.289461 4.959959 33 1 0 0.037344 12.824357 3.947041 34 1 0 0.991754 7.853971 5.328302 35 1 0 -2.085133 8.975115 4.125326 36 1 0 -2.727356 7.232245 8.982036 37 1 0 -1.127613 6.672433 10.482501 38 1 0 0.464457 5.577867 11.987995 39 1 0 3.110697 4.872366 8.683974 40 1 0 1.494918 5.956734 7.169175 41 1 0 1.937661 8.464628 2.381725 42 1 0 0.534653 10.864812 -0.868124 43 1 0 -1.328722 11.713614 0.596352 44 1 0 -0.907545 10.831504 5.209499 45 1 0 0.199184 9.921034 6.243319 46 1 0 -0.412151 6.452161 3.721670 47 1 0 -2.178097 6.518173 3.627608 48 1 0 -1.197704 7.387436 2.442127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849580 0.000000 3 F 8.626096 5.410560 0.000000 4 O 4.647025 4.215468 4.784578 0.000000 5 N 5.382617 3.401834 5.619251 3.012855 0.000000 6 N 6.202048 4.665367 5.724443 3.113800 1.348681 7 N 7.487684 4.498600 5.767316 4.819151 2.185702 8 N 2.551100 5.225475 7.390694 2.793618 4.523583 9 N 9.328367 12.568286 13.214530 9.002491 10.430044 10 C 7.364431 5.126570 5.781919 4.238000 2.077032 11 C 6.296970 3.287796 5.641628 4.141768 1.342568 12 C 3.966842 2.903770 5.893345 2.414964 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822662 15 C 3.752971 3.991136 5.463730 2.909590 5.033113 16 C 1.731160 4.206421 7.104373 2.955926 4.301200 17 C 1.711866 6.243493 9.474286 4.990793 5.951775 18 C 2.538383 6.275032 8.760632 4.097414 5.467151 19 C 8.171579 11.458458 12.308121 7.974154 9.425901 20 C 3.975438 7.546955 9.488414 4.770954 6.242645 21 C 4.688188 8.631962 10.857554 6.108082 7.267031 22 C 6.059614 9.846567 11.669329 6.984813 8.201132 23 C 6.749029 10.107779 11.256519 6.766956 8.246094 24 C 6.283988 9.205523 9.944329 5.592048 7.362141 25 C 4.971898 7.896527 8.988384 4.458820 6.311323 26 C 5.204124 2.363726 3.615442 2.349642 2.869857 27 C 6.352223 3.613472 2.343372 2.640447 3.661732 28 C 7.503066 4.066513 1.344076 4.021579 4.602972 29 C 7.740950 3.611719 2.347437 4.930928 4.929533 30 C 6.833862 2.344126 3.602732 4.781206 4.368298 31 C 5.531239 1.355772 4.055061 3.669369 3.334815 32 H 8.283942 6.171956 6.163841 4.913754 3.115238 33 H 6.208849 2.657519 5.894374 4.682818 2.125880 34 H 4.138696 4.753304 5.717104 0.972602 3.451378 35 H 2.844896 2.359797 6.090116 3.348669 4.011338 36 H 2.442362 7.132786 10.547821 6.047817 6.851421 37 H 4.410461 8.649366 11.383056 6.625167 7.512161 38 H 6.753029 10.705011 12.721811 8.011583 9.059281 39 H 7.106787 9.642599 9.787495 5.758552 7.680010 40 H 4.915184 7.283290 7.966910 3.581718 5.776679 41 H 6.501273 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889332 43 H 7.269936 2.557587 4.499282 5.745264 5.020493 44 H 3.696796 2.323813 6.411253 3.345480 2.051439 45 H 3.624983 3.890333 6.706610 2.569222 2.057736 46 H 4.223782 4.805384 5.409640 2.567400 5.213758 47 H 3.538330 4.576943 6.401326 3.903342 5.931480 48 H 4.648438 3.724847 4.678738 3.271867 5.180246 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850271 6.688099 0.000000 9 N 9.807072 12.012296 7.606813 0.000000 10 C 1.318932 1.355930 6.152145 10.863093 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289153 9.910046 3.468047 13 C 3.198272 4.419704 2.953874 9.960629 4.224013 14 C 4.643560 5.818265 2.463258 10.008175 5.715087 15 C 5.691008 6.889056 3.133086 10.287455 6.726701 16 C 4.971826 6.463477 1.301537 8.865644 6.189144 17 C 6.463574 8.097460 2.300814 7.744380 7.716056 18 C 5.740946 7.617434 1.376349 6.843735 7.045209 19 C 8.882530 11.095720 6.465057 1.159414 9.992945 20 C 6.220592 8.289062 2.455743 5.377781 7.515920 21 C 7.229114 9.254610 3.729606 4.819514 8.482310 22 C 7.971917 10.079855 4.867800 3.501348 9.181054 23 C 7.830862 10.036755 5.070825 2.586423 9.011818 24 C 6.911051 9.155731 4.228670 3.501568 8.108711 25 C 6.047433 8.245444 2.849239 4.820622 7.316402 26 C 3.621214 4.165706 4.409946 11.310338 4.258504 27 C 4.000614 4.543406 5.167420 11.524358 4.469923 28 C 4.962897 4.962432 6.510109 12.848690 5.124463 29 C 5.550270 5.068304 7.178619 13.908600 5.572707 30 C 5.279959 4.722843 6.658383 13.739970 5.398598 31 C 4.366303 4.258628 5.336317 12.503010 4.761801 32 H 2.094531 2.144697 6.883086 10.891994 1.077440 33 H 3.224363 2.147002 6.088903 12.467754 3.140536 34 H 3.497424 5.417434 1.961286 8.143397 4.744717 35 H 5.063375 5.866711 3.314892 10.914406 6.005881 36 H 7.351157 8.954523 3.340556 7.705687 8.582048 37 H 7.624946 9.511895 4.075899 5.620154 8.858080 38 H 8.841515 10.899533 5.825719 3.483165 10.018491 39 H 7.088762 9.347416 4.861798 3.484090 8.221103 40 H 5.505127 7.690794 2.492035 5.631991 6.768446 41 H 3.954392 4.918977 4.919421 10.749336 4.542441 42 H 6.461627 5.754123 8.247093 14.916452 6.338479 43 H 6.035223 5.191574 7.413516 14.629784 6.057056 44 H 3.283772 3.899712 3.763611 10.633708 4.107086 45 H 2.618483 4.195364 2.695691 8.930849 3.814520 46 H 5.622648 7.074767 2.924628 9.531955 6.711155 47 H 6.651933 7.841408 3.442850 10.486369 7.718216 48 H 5.879840 6.795547 4.132807 11.228159 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439281 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866829 3.896902 2.549982 1.529058 0.000000 16 C 5.365688 2.892104 2.503807 1.499649 2.477764 17 C 7.054172 4.644502 4.772223 3.903888 4.682938 18 C 6.703030 4.263512 4.238384 3.656512 4.326016 19 C 10.730346 8.835922 8.881150 8.881422 9.192127 20 C 7.544411 5.242671 5.249807 4.912713 5.438193 21 C 8.531334 6.309976 6.508859 6.131030 6.725134 22 C 9.485431 7.381121 7.567830 7.321307 7.829421 23 C 9.563969 7.548597 7.585015 7.508315 7.869325 24 C 8.698330 6.686745 6.541376 6.558239 6.809060 25 C 7.652536 5.486582 5.287187 5.200074 5.508863 26 C 3.289680 2.527682 1.516852 2.516193 3.004267 27 C 4.022781 3.635858 2.525835 3.555052 3.567984 28 C 4.603284 4.771019 3.793505 4.696192 4.572100 29 C 4.614923 5.106159 4.334264 5.072576 5.081138 30 C 3.982033 4.384009 3.832055 4.406801 4.702415 31 C 3.266207 3.081918 2.546903 3.134063 3.707950 32 H 3.123155 4.454101 5.118959 6.635838 7.563610 33 H 1.077243 2.824365 3.702425 4.709089 5.898189 34 H 4.704747 2.636488 1.919518 2.479502 3.009345 35 H 4.634405 2.753579 2.157480 1.089607 2.153862 36 H 7.918777 5.584698 5.821966 4.936893 5.688616 37 H 8.707589 6.489504 6.815477 6.306814 7.009129 38 H 10.311751 8.253903 8.534794 8.253645 8.805291 39 H 9.001713 7.130969 6.869983 7.025352 7.144854 40 H 7.110040 4.979857 4.552393 4.566403 4.737584 41 H 4.531365 3.894746 2.722407 3.780368 3.654295 42 H 5.438306 6.153162 5.413616 6.115862 6.037389 43 H 4.437367 5.042175 4.676267 5.095394 5.453645 44 H 2.639220 1.086291 2.183262 2.663863 4.134549 45 H 3.272433 1.087350 2.157230 2.846473 4.213121 46 H 6.183699 4.175039 2.772094 2.157870 1.088363 47 H 6.752546 4.686161 3.498511 2.163458 1.088352 48 H 5.818393 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521182 4.938353 3.753451 2.446539 2.417686 25 C 4.140549 3.761305 2.479090 3.709133 1.398285 26 C 3.835225 6.192003 5.722770 10.258216 6.734809 27 C 4.828121 7.187914 6.530280 10.534340 7.363080 28 C 6.071578 8.466910 7.874890 11.877216 8.739279 29 C 6.522924 8.911647 8.507851 12.898833 9.517895 30 C 5.829169 8.135088 7.910534 12.682273 9.047102 31 C 4.500104 6.782030 6.560212 11.426407 7.714698 32 H 7.059241 8.501413 7.732768 10.104746 8.038742 33 H 5.474116 7.182582 7.017589 11.440365 8.010738 34 H 2.470341 4.214158 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598731 2.934296 37 H 4.825382 2.718480 2.721969 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157535 5.876052 4.619403 2.667717 3.397226 40 H 3.756322 4.032646 2.677033 4.580277 2.144399 41 H 4.847962 7.102641 6.268699 9.801422 6.920524 42 H 7.580117 9.971409 9.579860 13.921150 10.586350 43 H 6.474604 8.684656 8.601615 13.555055 9.808996 44 H 3.044598 4.662526 4.599577 9.535373 5.743993 45 H 2.631776 3.929849 3.455203 7.854306 4.314524 46 H 2.745159 4.782394 4.140480 8.473137 5.014406 47 H 2.699094 4.526510 4.395813 9.382248 5.560886 48 H 3.427879 5.713618 5.374976 10.150560 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015526 9.053863 8.999570 7.885045 6.674448 27 C 8.706647 9.618981 9.369390 8.139053 7.046770 28 C 10.083634 11.000466 10.732937 9.484257 8.412861 29 C 10.820395 11.833978 11.694233 10.505108 9.356419 30 C 10.279623 11.387062 11.407663 10.316510 9.085681 31 C 8.923634 10.050463 10.126483 9.084970 7.825996 32 H 8.966039 9.529727 9.243997 8.345901 7.705072 33 H 8.978156 10.028494 10.214695 9.380368 8.252616 34 H 5.149243 6.027624 5.844140 4.703379 3.517875 35 H 6.802470 8.064203 8.377840 7.511496 6.139666 36 H 2.909837 4.235138 5.267313 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286425 9.087099 8.705377 7.418620 6.423760 42 H 11.894956 12.899878 12.734367 11.525834 10.396860 43 H 10.990499 12.148150 12.253516 11.212324 9.951660 44 H 6.707939 7.877674 8.206613 7.445485 6.197657 45 H 5.310482 6.355989 6.568108 5.796655 4.630891 46 H 6.362734 7.338470 7.212641 6.061743 4.842034 47 H 6.749231 7.894690 8.044763 7.085164 5.784583 48 H 7.780703 8.868335 8.852760 7.736743 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138597 5.137599 5.712799 6.259525 6.255101 33 H 3.393951 4.307573 4.737227 4.448581 3.558046 34 H 3.181745 3.591569 4.973222 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256594 9.528857 9.938516 9.113526 37 H 8.326242 9.154247 10.513604 11.135752 10.472782 38 H 10.034489 10.646436 12.028829 12.830281 12.335226 39 H 8.101037 8.172786 9.469674 10.584662 10.536108 40 H 5.845632 6.097668 7.445873 8.444711 8.270184 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263454 45 H 3.443754 4.433332 5.668845 6.124751 5.451762 46 H 3.360052 3.611742 4.716634 5.485270 5.324361 47 H 3.995955 4.611071 5.522619 5.913001 5.448147 48 H 2.664148 3.038882 3.795296 4.214922 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717536 0.000000 33 H 2.932068 4.152755 0.000000 34 H 4.416204 5.388326 5.246287 0.000000 35 H 2.804264 7.004572 4.399246 3.488746 0.000000 36 H 7.763663 9.348838 8.016637 5.250533 5.199776 37 H 9.098706 9.414884 9.050720 5.696799 6.828826 38 H 10.984078 10.351072 10.832867 7.057635 8.936625 39 H 9.377327 8.350140 9.752856 4.963912 8.038064 40 H 7.067256 7.169770 7.724696 2.691003 5.585016 41 H 3.358322 5.064613 5.006862 3.154356 4.414025 42 H 3.376736 6.943096 5.222350 6.904332 5.947166 43 H 2.129381 6.933813 3.785103 6.532443 4.530474 44 H 2.971970 5.153378 2.541275 3.533718 2.451189 45 H 4.130996 4.682295 3.705181 2.395449 3.255574 46 H 4.353289 7.438494 6.392005 2.552898 3.054031 47 H 4.500954 8.579678 6.691650 3.837274 2.508571 48 H 3.199579 7.595240 5.774965 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175895 8.844798 10.138252 7.348381 5.422660 42 H 10.993721 12.213757 13.900954 11.566676 9.466231 43 H 9.610335 11.099095 13.062635 11.485675 9.182408 44 H 5.522537 6.719439 8.685108 7.983081 5.777158 45 H 4.826469 5.503133 7.206579 6.318446 4.272214 46 H 5.800013 6.802150 8.358526 6.287342 3.970850 47 H 5.429685 6.936633 8.818352 7.499791 5.133123 48 H 6.718208 8.072407 9.857024 7.990528 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246483 4.715574 0.000000 45 H 4.478318 7.181634 6.118503 1.767085 0.000000 46 H 3.371513 6.436936 6.187941 4.651634 4.331920 47 H 4.720209 6.816443 6.074748 4.766708 4.906411 48 H 3.315796 5.104015 4.705302 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389093 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6502219077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6103697947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000042 0.000000 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000106 0.000005656 0.000002294 2 9 0.000002938 0.000004243 0.000002014 3 9 -0.000002749 -0.000002449 -0.000001262 4 8 -0.000000879 -0.000001417 -0.000000771 5 7 0.000004394 -0.000001585 0.000000302 6 7 0.000004425 -0.000003545 -0.000000885 7 7 0.000007881 -0.000003098 -0.000000278 8 7 -0.000001395 0.000001276 0.000000201 9 7 -0.000003584 -0.000007525 -0.000003301 10 6 0.000006250 -0.000004390 -0.000001191 11 6 0.000006552 -0.000001263 0.000000342 12 6 0.000003213 0.000000774 0.000000647 13 6 -0.000000071 0.000000858 0.000000409 14 6 -0.000001048 0.000003204 0.000000984 15 6 -0.000004092 0.000003381 0.000000760 16 6 -0.000000837 0.000003293 0.000001178 17 6 -0.000000280 0.000004099 0.000001578 18 6 -0.000001175 0.000001733 0.000000577 19 6 -0.000003325 -0.000005811 -0.000002739 20 6 -0.000001641 -0.000000266 -0.000000346 21 6 -0.000000889 -0.000000023 -0.000000045 22 6 -0.000001445 -0.000001899 -0.000000831 23 6 -0.000002599 -0.000004049 -0.000001826 24 6 -0.000003391 -0.000004204 -0.000002062 25 6 -0.000002933 -0.000002338 -0.000001307 26 6 0.000000128 0.000000787 0.000000407 27 6 -0.000001301 -0.000000870 -0.000000440 28 6 -0.000001390 -0.000000655 -0.000000618 29 6 -0.000000058 0.000000966 0.000000453 30 6 0.000001329 0.000002740 0.000001309 31 6 0.000001448 0.000002649 0.000001112 32 1 0.000006542 -0.000006753 -0.000001780 33 1 0.000006811 0.000000992 0.000001156 34 1 -0.000001400 -0.000001212 -0.000000604 35 1 -0.000000077 0.000004741 0.000001831 36 1 0.000000118 0.000004855 0.000001865 37 1 0.000000171 0.000001528 0.000000621 38 1 -0.000000799 -0.000001715 -0.000000776 39 1 -0.000004437 -0.000005849 -0.000002812 40 1 -0.000003509 -0.000002521 -0.000001411 41 1 -0.000002274 -0.000002312 -0.000001120 42 1 -0.000000186 0.000001043 0.000000386 43 1 0.000002432 0.000004162 0.000001895 44 1 0.000004184 0.000002385 0.000001464 45 1 0.000003128 0.000000037 0.000000363 46 1 -0.000005041 0.000001766 0.000000076 47 1 -0.000004994 0.000005087 0.000001356 48 1 -0.000004249 0.000003497 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007881 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= 2.50D-11 DEPred=-2.41D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00231 0.00310 0.00363 0.00694 Eigenvalues --- 0.00847 0.01134 0.01364 0.01689 0.01749 Eigenvalues --- 0.01823 0.01886 0.01958 0.02115 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02298 0.02313 0.02318 0.02328 0.02565 Eigenvalues --- 0.02602 0.02678 0.03836 0.04534 0.04732 Eigenvalues --- 0.04857 0.04985 0.05361 0.05456 0.05600 Eigenvalues --- 0.05697 0.05945 0.05980 0.06556 0.06943 Eigenvalues --- 0.07564 0.08317 0.08535 0.09612 0.12750 Eigenvalues --- 0.14967 0.15586 0.15792 0.15894 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16021 0.16093 0.16155 0.16463 0.17113 Eigenvalues --- 0.19181 0.19494 0.20818 0.22057 0.22264 Eigenvalues --- 0.22827 0.22885 0.23134 0.23644 0.24032 Eigenvalues --- 0.24233 0.24642 0.24950 0.25001 0.25128 Eigenvalues --- 0.25232 0.25762 0.25942 0.26388 0.26433 Eigenvalues --- 0.29520 0.30070 0.30494 0.31344 0.32564 Eigenvalues --- 0.33655 0.34126 0.34818 0.34955 0.34999 Eigenvalues --- 0.35068 0.35136 0.35354 0.35846 0.35950 Eigenvalues --- 0.35990 0.35997 0.36035 0.36084 0.36188 Eigenvalues --- 0.36410 0.36488 0.36593 0.37198 0.38535 Eigenvalues --- 0.39161 0.40283 0.41413 0.42391 0.42918 Eigenvalues --- 0.43159 0.43818 0.46107 0.46265 0.46865 Eigenvalues --- 0.47167 0.47378 0.47624 0.47988 0.48315 Eigenvalues --- 0.48839 0.49496 0.50516 0.52184 0.52793 Eigenvalues --- 0.53507 0.53834 0.54572 0.55844 0.60166 Eigenvalues --- 0.63627 0.67436 1.28963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.94422662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90642039D-03 Quartic linear search produced a step of -0.73072. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 0.00000 1.56209 A2 1.85426 -0.00000 -0.00000 0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 0.00000 -0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 -0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 -0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10369 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 -0.00001 0.00000 -0.00000 3.13291 D3 0.00533 0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24382 0.00000 0.00001 0.00000 0.00001 1.24383 D6 -0.85099 -0.00000 0.00000 0.00000 0.00001 -0.85098 D7 -2.93426 0.00000 0.00001 0.00000 0.00001 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 -0.00000 0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 -0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34734 -0.00000 -0.00003 -0.00001 -0.00003 -1.34737 D15 2.79725 -0.00000 -0.00003 -0.00001 -0.00004 2.79722 D16 0.75028 -0.00000 -0.00003 -0.00001 -0.00004 0.75025 D17 1.70804 -0.00000 -0.00003 -0.00000 -0.00004 1.70800 D18 -0.43056 -0.00000 -0.00003 -0.00001 -0.00004 -0.43059 D19 -2.47753 -0.00000 -0.00003 -0.00001 -0.00004 -2.47756 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 -0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 -0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 -0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00001 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000025 0.000004 NO Predicted change in Energy=-3.235039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103212 6.706993 2 9 0 -1.697899 11.030892 3.033315 3 9 0 2.321182 9.169576 -0.074199 4 8 0 1.177293 8.315290 4.492407 5 7 0 1.079635 11.286686 4.980750 6 7 0 2.365470 11.070320 5.325359 7 7 0 2.158508 13.025111 4.211849 8 7 0 -0.480523 7.326302 6.511774 9 7 0 3.577081 4.015035 12.028563 10 6 0 2.968291 12.140111 4.843967 11 6 0 0.977187 12.448408 4.315621 12 6 0 0.046914 10.313811 5.240873 13 6 0 0.063477 9.133609 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262547 7.089612 3.487105 16 6 0 -1.427920 7.895399 5.824341 17 6 0 -2.170527 7.374870 8.072309 18 6 0 -0.877210 7.027840 7.795478 19 6 0 2.820745 4.525167 11.313048 20 6 0 0.069094 6.385301 8.712482 21 6 0 -0.209395 6.270667 10.078579 22 6 0 0.686346 5.659767 10.934054 23 6 0 1.889813 5.153202 10.432541 24 6 0 2.181392 5.264889 9.070373 25 6 0 1.275722 5.875532 8.223212 26 6 0 0.192782 9.629639 2.811919 27 6 0 1.221350 9.171550 1.995042 28 6 0 1.317742 9.627877 0.693660 29 6 0 0.424140 10.533354 0.153398 30 6 0 -0.604216 11.000358 0.960190 31 6 0 -0.697883 10.542421 2.259053 32 1 0 4.028997 12.289454 4.960049 33 1 0 0.037390 12.824337 3.946962 34 1 0 0.991750 7.853990 5.328308 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727352 7.232251 8.982042 37 1 0 -1.127623 6.672397 10.482498 38 1 0 0.464449 5.577827 11.987985 39 1 0 3.110715 4.872398 8.683968 40 1 0 1.494933 5.956770 7.169177 41 1 0 1.937657 8.464632 2.381732 42 1 0 0.534640 10.864785 -0.868137 43 1 0 -1.328737 11.713593 0.596331 44 1 0 -0.907554 10.831530 5.209479 45 1 0 0.199155 9.921055 6.243317 46 1 0 -0.412145 6.452173 3.721674 47 1 0 -2.178091 6.518172 3.627621 48 1 0 -1.197711 7.387439 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647022 4.215469 4.784576 0.000000 5 N 5.382615 3.401857 5.619262 3.012841 0.000000 6 N 6.202024 4.665403 5.724509 3.113802 1.348681 7 N 7.487693 4.498636 5.767306 4.819119 2.185702 8 N 2.551100 5.225483 7.390686 2.793617 4.523580 9 N 9.328367 12.568300 13.214515 9.002490 10.430044 10 C 7.364418 5.126613 5.781970 4.237985 2.077032 11 C 6.296988 3.287818 5.641593 4.141734 1.342568 12 C 3.966841 2.903772 5.893348 2.414962 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066405 5.789332 2.437355 3.822664 15 C 3.752973 3.991134 5.463721 2.909594 5.033113 16 C 1.731159 4.206427 7.104369 2.955925 4.301198 17 C 1.711866 6.243503 9.474281 4.990790 5.951773 18 C 2.538383 6.275042 8.760625 4.097413 5.467149 19 C 8.171580 11.458472 12.308106 7.974153 9.425901 20 C 3.975438 7.546967 9.488405 4.770953 6.242643 21 C 4.688188 8.631983 10.857549 6.108085 7.267043 22 C 6.059615 9.846588 11.669322 6.984816 8.201142 23 C 6.749029 10.107793 11.256506 6.766955 8.246093 24 C 6.283988 9.205529 9.944310 5.592042 7.362128 25 C 4.971898 7.896531 8.988366 4.458813 6.311308 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352221 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344076 4.021578 4.602986 29 C 7.740951 3.611719 2.347437 4.930927 4.929555 30 C 6.833866 2.344125 3.602732 4.781205 4.368323 31 C 5.531243 1.355772 4.055061 3.669369 3.334837 32 H 8.283920 6.172003 6.163922 4.913745 3.115238 33 H 6.208887 2.657522 5.894296 4.682777 2.125880 34 H 4.138692 4.753306 5.717100 0.972602 3.451366 35 H 2.844896 2.359800 6.090116 3.348669 4.011345 36 H 2.442361 7.132797 10.547816 6.047814 6.851419 37 H 4.410462 8.649394 11.383058 6.625174 7.512182 38 H 6.753029 10.705036 12.721808 8.011588 9.059298 39 H 7.106787 9.642598 9.787471 5.758543 7.679988 40 H 4.915184 7.283285 7.966887 3.581704 5.776650 41 H 6.501269 4.497501 2.583724 2.248423 3.931296 42 H 8.764898 4.498128 2.587625 5.970624 5.889355 43 H 7.269942 2.557587 4.499282 5.745264 5.020521 44 H 3.696814 2.323808 6.411246 3.345481 2.051440 45 H 3.624965 3.890330 6.706618 2.569226 2.057734 46 H 4.223787 4.805380 5.409621 2.567401 5.213751 47 H 3.538330 4.576945 6.401318 3.903344 5.931481 48 H 4.648438 3.724840 4.678733 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688091 0.000000 9 N 9.807038 12.012279 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863052 0.000000 11 C 2.201369 1.318663 5.760554 11.720525 2.082952 12 C 2.440317 3.587320 3.289163 9.910065 3.468046 13 C 3.198287 4.419695 2.953876 9.960634 4.224019 14 C 4.643565 5.818266 2.463258 10.008174 5.715091 15 C 5.691021 6.889050 3.133082 10.287445 6.726708 16 C 4.971812 6.463477 1.301537 8.865644 6.189134 17 C 6.463541 8.097463 2.300814 7.744381 7.716032 18 C 5.740916 7.617430 1.376349 6.843735 7.045183 19 C 8.882496 11.095703 6.465057 1.159414 9.992905 20 C 6.220559 8.289054 2.455743 5.377781 7.515889 21 C 7.229087 9.254620 3.729607 4.819514 8.482289 22 C 7.971889 10.079861 4.867801 3.501349 9.181029 23 C 7.830827 10.036741 5.070825 2.586423 9.011780 24 C 6.911009 9.155699 4.228668 3.501567 8.108661 25 C 6.047391 8.245412 2.849237 4.820622 7.316354 26 C 3.621258 4.165706 4.409947 11.310340 4.258537 27 C 4.000668 4.543394 5.167415 11.524351 4.469958 28 C 4.962963 4.962432 6.510104 12.848682 5.124517 29 C 5.550340 5.068324 7.178617 13.908597 5.572774 30 C 5.280022 4.722876 6.658384 13.739974 5.398664 31 C 4.366354 4.258654 5.336320 12.503017 4.761851 32 H 2.094531 2.144697 6.883059 10.891930 1.077440 33 H 3.224362 2.147002 6.088915 12.467779 3.140536 34 H 3.497413 5.417407 1.961284 8.143398 4.744695 35 H 5.063385 5.866725 3.314892 10.914407 6.005895 36 H 7.351119 8.954529 3.340556 7.705690 8.582022 37 H 7.624927 9.511922 4.075902 5.620154 8.858071 38 H 8.841491 10.899549 5.825721 3.483165 10.018473 39 H 7.088716 9.347367 4.861796 3.484090 8.221043 40 H 5.505079 7.690744 2.492031 5.631990 6.768388 41 H 3.954437 4.918949 4.919414 10.749325 4.542461 42 H 6.461700 5.754147 8.247091 14.916447 6.338552 43 H 6.035285 5.191620 7.413518 14.629790 6.057126 44 H 3.283769 3.899718 3.763635 10.633741 4.107086 45 H 2.618469 4.195365 2.695696 8.930875 3.814512 46 H 5.622653 7.074746 2.924625 9.531944 6.711149 47 H 6.651941 7.841407 3.442841 10.486350 7.718221 48 H 5.879869 6.795545 4.132805 11.228152 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054190 4.644507 4.772224 3.903888 4.682937 18 C 6.703041 4.263522 4.238386 3.656512 4.326012 19 C 10.730351 8.835941 8.881155 8.881421 9.192118 20 C 7.544421 5.242685 5.249811 4.912712 5.438187 21 C 8.531363 6.310000 6.508869 6.131032 6.725126 22 C 9.485457 7.381146 7.567839 7.321308 7.829412 23 C 9.563976 7.548615 7.585019 7.508314 7.869316 24 C 8.698317 6.686754 6.541375 6.558236 6.809053 25 C 7.652522 5.486587 5.287185 5.200071 5.508857 26 C 3.289660 2.527684 1.516853 2.516192 3.004263 27 C 4.022748 3.635860 2.525835 3.555050 3.567977 28 C 4.603256 4.771022 3.793505 4.696189 4.572091 29 C 4.614910 5.106163 4.334264 5.072574 5.081129 30 C 3.982035 4.384013 3.832055 4.406800 4.702407 31 C 3.266209 3.081921 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118970 6.635843 7.563621 33 H 1.077243 2.824365 3.702398 4.709084 5.898167 34 H 4.704724 2.636490 1.919519 2.479500 3.009345 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584703 5.821967 4.936893 5.688614 37 H 8.707635 6.489535 6.815491 6.306819 7.009122 38 H 10.311788 8.253933 8.534806 8.253648 8.805281 39 H 9.001685 7.130972 6.869978 7.025348 7.144847 40 H 7.110007 4.979851 4.552383 4.566398 4.737581 41 H 4.531324 3.894747 2.722406 3.780365 3.654290 42 H 5.438295 6.153166 5.413616 6.115859 6.037379 43 H 4.437381 5.042179 4.676268 5.095393 5.453637 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157229 2.846464 4.213116 46 H 6.183676 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192004 5.722771 10.258217 6.734810 27 C 4.828118 7.187911 6.530276 10.534334 7.363075 28 C 6.071575 8.466907 7.874886 11.877208 8.739274 29 C 6.522922 8.911648 8.507851 12.898830 9.517894 30 C 5.829170 8.135093 7.910537 12.682276 9.047106 31 C 4.500106 6.782036 6.560217 11.426414 7.714703 32 H 7.059225 8.501376 7.732730 10.104683 8.038694 33 H 5.474131 7.182623 7.017618 11.440390 8.010766 34 H 2.470337 4.214154 3.203508 7.088258 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268692 9.801410 6.920516 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474606 8.684663 8.601621 13.555061 9.809002 44 H 3.044617 4.662552 4.599605 9.535406 5.744024 45 H 2.631766 3.929842 3.455208 7.854331 4.314539 46 H 2.745161 4.782395 4.140478 8.473127 5.014401 47 H 2.699091 4.526505 4.395804 9.382229 5.560873 48 H 3.427878 5.713617 5.374973 10.150553 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015534 9.053871 8.999572 7.885040 6.674442 27 C 8.706648 9.618981 9.369384 8.139041 7.046758 28 C 10.083635 11.000465 10.732930 9.484243 8.412848 29 C 10.820401 11.833983 11.694230 10.505098 9.356409 30 C 10.279634 11.387073 11.407667 10.316505 9.085676 31 C 8.923648 10.050475 10.126489 9.084968 7.825993 32 H 8.965998 9.529680 9.243937 8.345833 7.705009 33 H 8.978208 10.028543 10.214721 9.380370 8.252617 34 H 5.149246 6.027626 5.844140 4.703375 3.517869 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286421 9.087093 8.705366 7.418604 6.423744 42 H 11.894961 12.899881 12.734363 11.525823 10.396849 43 H 10.990513 12.148164 12.253523 11.212322 9.951657 44 H 6.707982 7.877716 8.206646 7.445507 6.197677 45 H 5.310506 6.356017 6.568131 5.796670 4.630901 46 H 6.362726 7.338461 7.212633 6.061737 4.842030 47 H 6.749213 7.894671 8.044746 7.085151 5.784572 48 H 7.780697 8.868329 8.852754 7.736738 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138640 5.137653 5.712878 6.259615 6.255183 33 H 3.393901 4.307506 4.737154 4.448517 3.558000 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938517 9.113531 37 H 8.326256 9.154253 10.513611 11.135765 10.472801 38 H 10.034500 10.646439 12.028832 12.830289 12.335241 39 H 8.101027 8.172769 9.469655 10.584646 10.536098 40 H 5.845618 6.097649 7.445853 8.444694 8.270170 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433338 5.668852 6.124757 5.451765 46 H 3.360042 3.611728 4.716617 5.485253 5.324347 47 H 3.995953 4.611066 5.522612 5.912995 5.448143 48 H 2.664146 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932031 4.152755 0.000000 34 H 4.416204 5.388305 5.246263 0.000000 35 H 2.804266 7.004588 4.399253 3.488744 0.000000 36 H 7.763669 9.348796 8.016686 5.250529 5.199777 37 H 9.098726 9.414855 9.050793 5.696804 6.828833 38 H 10.984095 10.351030 10.832929 7.057639 8.936630 39 H 9.377320 8.350063 9.752841 4.963905 8.038060 40 H 7.067245 7.169701 7.724673 2.690991 5.585011 41 H 3.358322 5.064651 5.006794 3.154352 4.414025 42 H 3.376736 6.943196 5.222287 6.904330 5.947166 43 H 2.129381 6.933900 3.785073 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533726 2.451194 45 H 4.130997 4.682284 3.705194 2.395456 3.255560 46 H 4.353279 7.438492 6.391973 2.552897 3.054031 47 H 4.500952 8.579686 6.691640 3.837270 2.508573 48 H 3.199571 7.595270 5.774932 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844798 10.138249 7.348360 5.422638 42 H 10.993722 12.213769 13.900962 11.566658 9.466212 43 H 9.610343 11.099117 13.062654 11.485667 9.182397 44 H 5.522563 6.719490 8.685156 7.983095 5.777165 45 H 4.826461 5.503160 7.206610 6.318457 4.272214 46 H 5.800015 6.802143 8.358516 6.287336 3.970849 47 H 5.429680 6.936614 8.818331 7.499780 5.133118 48 H 6.718206 8.072402 9.857016 7.990524 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371499 6.436918 6.187928 4.651640 4.331918 47 H 4.720204 6.816435 6.074744 4.766717 4.906402 48 H 3.315799 5.104004 4.705290 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496318525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097797550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000004 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000031 0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 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 0.000000169 0.000005686 0.000002216 2 9 0.000002884 0.000004293 0.000002026 3 9 -0.000002753 -0.000002431 -0.000001269 4 8 -0.000001078 -0.000001383 -0.000000690 5 7 0.000004674 -0.000001293 0.000000045 6 7 0.000004702 -0.000003742 -0.000000910 7 7 0.000007432 -0.000003115 -0.000000275 8 7 -0.000001415 0.000001276 0.000000282 9 7 -0.000003620 -0.000007490 -0.000003303 10 6 0.000006243 -0.000004685 -0.000001093 11 6 0.000006478 -0.000000847 0.000000464 12 6 0.000003079 0.000000536 0.000000629 13 6 0.000000296 0.000000763 0.000000379 14 6 -0.000001170 0.000003159 0.000001085 15 6 -0.000004057 0.000003410 0.000000813 16 6 -0.000000944 0.000003243 0.000001076 17 6 -0.000000283 0.000004051 0.000001518 18 6 -0.000001148 0.000001721 0.000000615 19 6 -0.000003292 -0.000005849 -0.000002748 20 6 -0.000001627 -0.000000247 -0.000000321 21 6 -0.000000854 -0.000000017 -0.000000062 22 6 -0.000001321 -0.000001907 -0.000000895 23 6 -0.000002684 -0.000003993 -0.000001858 24 6 -0.000003443 -0.000004241 -0.000001990 25 6 -0.000002903 -0.000002398 -0.000001264 26 6 0.000000147 0.000000842 0.000000385 27 6 -0.000001252 -0.000000863 -0.000000520 28 6 -0.000001393 -0.000000721 -0.000000443 29 6 -0.000000054 0.000001003 0.000000395 30 6 0.000001390 0.000002741 0.000001194 31 6 0.000001448 0.000002640 0.000001195 32 1 0.000006586 -0.000006720 -0.000001795 33 1 0.000006876 0.000000878 0.000001183 34 1 -0.000001334 -0.000001172 -0.000000615 35 1 -0.000000120 0.000004774 0.000001822 36 1 0.000000131 0.000004862 0.000001886 37 1 0.000000164 0.000001590 0.000000627 38 1 -0.000000783 -0.000001689 -0.000000772 39 1 -0.000004467 -0.000005861 -0.000002806 40 1 -0.000003530 -0.000002533 -0.000001424 41 1 -0.000002302 -0.000002277 -0.000001149 42 1 -0.000000195 0.000001050 0.000000395 43 1 0.000002418 0.000004167 0.000001907 44 1 0.000004085 0.000002349 0.000001389 45 1 0.000003146 0.000000108 0.000000431 46 1 -0.000005064 0.000001764 0.000000075 47 1 -0.000005011 0.000005061 0.000001337 48 1 -0.000004249 0.000003508 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000024 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -1.36D-11 DEPred=-3.24D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00237 0.00283 0.00344 0.00703 Eigenvalues --- 0.00844 0.01134 0.01365 0.01690 0.01748 Eigenvalues --- 0.01827 0.01889 0.01958 0.02116 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02241 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02285 Eigenvalues --- 0.02297 0.02313 0.02317 0.02326 0.02556 Eigenvalues --- 0.02606 0.02678 0.03828 0.04534 0.04726 Eigenvalues --- 0.04857 0.04995 0.05381 0.05476 0.05598 Eigenvalues --- 0.05697 0.05953 0.06004 0.06548 0.07035 Eigenvalues --- 0.07541 0.08320 0.08549 0.09606 0.12752 Eigenvalues --- 0.14924 0.15605 0.15791 0.15897 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16022 0.16084 0.16163 0.16476 0.17112 Eigenvalues --- 0.19197 0.19490 0.20739 0.22058 0.22306 Eigenvalues --- 0.22821 0.22948 0.23120 0.23637 0.24045 Eigenvalues --- 0.24258 0.24657 0.24953 0.25001 0.25185 Eigenvalues --- 0.25231 0.25762 0.25894 0.26418 0.26448 Eigenvalues --- 0.29536 0.30037 0.30511 0.31380 0.32529 Eigenvalues --- 0.33700 0.34172 0.34829 0.34955 0.34999 Eigenvalues --- 0.35067 0.35129 0.35348 0.35845 0.35950 Eigenvalues --- 0.35989 0.36000 0.36041 0.36081 0.36194 Eigenvalues --- 0.36412 0.36489 0.36620 0.37161 0.38609 Eigenvalues --- 0.39251 0.40261 0.41412 0.42376 0.42927 Eigenvalues --- 0.43130 0.43764 0.46101 0.46257 0.46882 Eigenvalues --- 0.47101 0.47371 0.47624 0.47997 0.48307 Eigenvalues --- 0.48842 0.49472 0.50528 0.52211 0.52831 Eigenvalues --- 0.53547 0.53858 0.54564 0.55946 0.60206 Eigenvalues --- 0.63736 0.67559 1.29029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.41108969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96870360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.000293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103222 6.706994 2 9 0 -1.697897 11.030884 3.033315 3 9 0 2.321200 9.169588 -0.074190 4 8 0 1.177298 8.315286 4.492409 5 7 0 1.079624 11.286692 4.980746 6 7 0 2.365467 11.070330 5.325327 7 7 0 2.158470 13.025135 4.211850 8 7 0 -0.480522 7.326295 6.511773 9 7 0 3.577071 4.015015 12.028561 10 6 0 2.968271 12.140132 4.843940 11 6 0 0.977156 12.448423 4.315636 12 6 0 0.046914 10.313806 5.240875 13 6 0 0.063482 9.133605 4.239532 14 6 0 -1.258142 8.319277 4.395897 15 6 0 -1.262536 7.089604 3.487105 16 6 0 -1.427917 7.895396 5.824339 17 6 0 -2.170522 7.374881 8.072312 18 6 0 -0.877208 7.027841 7.795479 19 6 0 2.820737 4.525151 11.313046 20 6 0 0.069094 6.385299 8.712482 21 6 0 -0.209378 6.270701 10.078586 22 6 0 0.686361 5.659797 10.934061 23 6 0 1.889807 5.153191 10.432540 24 6 0 2.181369 5.264843 9.070365 25 6 0 1.275702 5.875490 8.223205 26 6 0 0.192789 9.629637 2.811922 27 6 0 1.221361 9.171554 1.995047 28 6 0 1.317756 9.627885 0.693667 29 6 0 0.424152 10.533360 0.153404 30 6 0 -0.604207 11.000359 0.960193 31 6 0 -0.697877 10.542418 2.259055 32 1 0 4.028978 12.289482 4.960005 33 1 0 0.037349 12.824350 3.946998 34 1 0 0.991754 7.853985 5.328310 35 1 0 -2.085135 8.975110 4.125324 36 1 0 -2.727346 7.232267 8.982046 37 1 0 -1.127589 6.672465 10.482510 38 1 0 0.464478 5.577884 11.987997 39 1 0 3.110676 4.872319 8.683955 40 1 0 1.494899 5.956702 7.169164 41 1 0 1.937669 8.464637 2.381737 42 1 0 0.534656 10.864794 -0.868130 43 1 0 -1.328729 11.713592 0.596335 44 1 0 -0.907559 10.831516 5.209485 45 1 0 0.199163 9.921052 6.243318 46 1 0 -0.412136 6.452165 3.721680 47 1 0 -2.178082 6.518165 3.627615 48 1 0 -1.197693 7.387430 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849576 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382601 3.401845 5.619254 3.012850 0.000000 6 N 6.202023 4.665384 5.724471 3.113802 1.348681 7 N 7.487672 4.498617 5.767310 4.819138 2.185702 8 N 2.551100 5.225481 7.390689 2.793617 4.523588 9 N 9.328366 12.568299 13.214515 9.002490 10.430063 10 C 7.364411 5.126590 5.781940 4.237995 2.077032 11 C 6.296963 3.287806 5.641611 4.141753 1.342568 12 C 3.966828 2.903771 5.893346 2.414963 1.442451 13 C 3.993445 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789335 2.437355 3.822663 15 C 3.752980 3.991134 5.463728 2.909591 5.033113 16 C 1.731159 4.206422 7.104371 2.955924 4.301197 17 C 1.711866 6.243494 9.474283 4.990787 5.951764 18 C 2.538383 6.275037 8.760627 4.097411 5.467149 19 C 8.171579 11.458471 12.308107 7.974152 9.425918 20 C 3.975438 7.546963 9.488406 4.770952 6.242650 21 C 4.688189 8.631968 10.857542 6.108074 7.267026 22 C 6.059615 9.846575 11.669315 6.984806 8.201132 23 C 6.749028 10.107790 11.256506 6.766955 8.246108 24 C 6.283987 9.205537 9.944319 5.592052 7.362167 25 C 4.971897 7.896539 8.988376 4.458826 6.311347 26 C 5.204120 2.363726 3.615442 2.349641 2.869862 27 C 6.352220 3.613472 2.343372 2.640446 3.661735 28 C 7.503064 4.066513 1.344076 4.021578 4.602977 29 C 7.740949 3.611719 2.347437 4.930927 4.929542 30 C 6.833861 2.344126 3.602732 4.781205 4.368308 31 C 5.531236 1.355772 4.055061 3.669369 3.334825 32 H 8.283917 6.171978 6.163876 4.913752 3.115238 33 H 6.208851 2.657521 5.894337 4.682800 2.125880 34 H 4.138690 4.753305 5.717101 0.972602 3.451376 35 H 2.844896 2.359797 6.090117 3.348669 4.011341 36 H 2.442362 7.132787 10.547817 6.047810 6.851407 37 H 4.410464 8.649368 11.383044 6.625154 7.512143 38 H 6.753030 10.705017 12.721796 8.011574 9.059274 39 H 7.106785 9.642615 9.787487 5.758562 7.680046 40 H 4.915181 7.283304 7.966906 3.581733 5.776714 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889341 43 H 7.269935 2.557587 4.499282 5.745263 5.020505 44 H 3.696789 2.323811 6.411249 3.345480 2.051439 45 H 3.624959 3.890332 6.706613 2.569224 2.057735 46 H 4.223792 4.805382 5.409635 2.567400 5.213755 47 H 3.538344 4.576942 6.401324 3.903343 5.931480 48 H 4.648446 3.724843 4.678737 3.271870 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850268 6.688102 0.000000 9 N 9.807078 12.012313 7.606811 0.000000 10 C 1.318932 1.355930 6.152143 10.863099 0.000000 11 C 2.201369 1.318663 5.760559 11.720543 2.082952 12 C 2.440317 3.587320 3.289163 9.910068 3.468047 13 C 3.198279 4.419700 2.953876 9.960634 4.224016 14 C 4.643563 5.818266 2.463257 10.008172 5.715089 15 C 5.691014 6.889054 3.133079 10.287437 6.726705 16 C 4.971818 6.463475 1.301537 8.865643 6.189138 17 C 6.463548 8.097450 2.300814 7.744380 7.716034 18 C 5.740932 7.617432 1.376349 6.843734 7.045197 19 C 8.882534 11.095734 6.465056 1.159414 9.992949 20 C 6.220584 8.289065 2.455743 5.377780 7.515913 21 C 7.229089 9.254603 3.729605 4.819514 8.482287 22 C 7.971898 10.079853 4.867799 3.501348 9.181036 23 C 7.830863 10.036766 5.070824 2.586423 9.011819 24 C 6.911070 9.155754 4.228669 3.501567 8.108729 25 C 6.047449 8.245464 2.849238 4.820622 7.316417 26 C 3.621234 4.165706 4.409947 11.310340 4.258519 27 C 4.000638 4.543400 5.167417 11.524351 4.469938 28 C 4.962925 4.962431 6.510106 12.848682 5.124486 29 C 5.550300 5.068312 7.178618 13.908596 5.572736 30 C 5.279986 4.722857 6.658384 13.739973 5.398627 31 C 4.366325 4.258640 5.336319 12.503016 4.761824 32 H 2.094531 2.144697 6.883080 10.891992 1.077440 33 H 3.224362 2.147002 6.088914 12.467785 3.140536 34 H 3.497424 5.417426 1.961284 8.143397 4.744712 35 H 5.063379 5.866717 3.314893 10.914406 6.005887 36 H 7.351126 8.954512 3.340556 7.705688 8.582022 37 H 7.624906 9.511876 4.075898 5.620154 8.858043 38 H 8.841486 10.899523 5.825718 3.483165 10.018464 39 H 7.088798 9.347450 4.861798 3.484090 8.221137 40 H 5.505163 7.690825 2.492035 5.631991 6.768478 41 H 3.954411 4.918964 4.919417 10.749324 4.542449 42 H 6.461658 5.754133 8.247092 14.916447 6.338510 43 H 6.035250 5.191594 7.413518 14.629790 6.057087 44 H 3.283771 3.899714 3.763627 10.633738 4.107086 45 H 2.618477 4.195364 2.695701 8.930877 3.814517 46 H 5.622651 7.074759 2.924618 9.531932 6.711154 47 H 6.651937 7.841408 3.442840 10.486345 7.718219 48 H 5.879853 6.795546 4.132801 11.228141 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439274 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866823 3.896902 2.549982 1.529057 0.000000 16 C 5.365688 2.892104 2.503806 1.499649 2.477764 17 C 7.054170 4.644495 4.772220 3.903889 4.682942 18 C 6.703035 4.263516 4.238383 3.656511 4.326012 19 C 10.730367 8.835943 8.881154 8.881419 9.192110 20 C 7.544422 5.242682 5.249809 4.912711 5.438184 21 C 8.531336 6.309979 6.508857 6.131029 6.725129 22 C 9.485439 7.381129 7.567829 7.321305 7.829412 23 C 9.563988 7.548616 7.585019 7.508312 7.869310 24 C 8.698357 6.686773 6.541385 6.558236 6.809040 25 C 7.652560 5.486608 5.287196 5.200072 5.508845 26 C 3.289671 2.527683 1.516852 2.516192 3.004266 27 C 4.022765 3.635858 2.525834 3.555052 3.567982 28 C 4.603271 4.771020 3.793505 4.696192 4.572097 29 C 4.614916 5.106160 4.334264 5.072576 5.081135 30 C 3.982034 4.384010 3.832055 4.406800 4.702412 31 C 3.266208 3.081919 2.546903 3.134062 3.707947 32 H 3.123155 4.454101 5.118965 6.635841 7.563616 33 H 1.077243 2.824365 3.702413 4.709086 5.898179 34 H 4.704740 2.636491 1.919519 2.479500 3.009341 35 H 4.634408 2.753578 2.157480 1.089607 2.153863 36 H 7.918775 5.584690 5.821962 4.936893 5.688620 37 H 8.707582 6.489496 6.815470 6.306813 7.009130 38 H 10.311753 8.253906 8.534790 8.253644 8.805285 39 H 9.001748 7.131004 6.869996 7.025349 7.144830 40 H 7.110072 4.979892 4.552407 4.566400 4.737560 41 H 4.531346 3.894746 2.722406 3.780367 3.654294 42 H 5.438300 6.153163 5.413615 6.115861 6.037386 43 H 4.437373 5.042177 4.676267 5.095393 5.453641 44 H 2.639224 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846469 4.213119 46 H 6.183690 4.175039 2.772094 2.157869 1.088363 47 H 6.752544 4.686161 3.498511 2.163458 1.088352 48 H 5.818387 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015035 2.496364 3.708427 1.398899 22 C 5.964673 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791359 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192000 5.722769 10.258217 6.734809 27 C 4.828119 7.187910 6.530276 10.534333 7.363075 28 C 6.071576 8.466907 7.874886 11.877208 8.739274 29 C 6.522923 8.911645 8.507850 12.898830 9.517893 30 C 5.829168 8.135088 7.910534 12.682276 9.047104 31 C 4.500104 6.782030 6.560214 11.426413 7.714701 32 H 7.059233 8.501385 7.732751 10.104742 8.038727 33 H 5.474121 7.182591 7.017602 11.440394 8.010757 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718483 2.721969 4.570560 2.155809 38 H 6.851474 5.050249 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032644 2.677032 4.580277 2.144398 41 H 4.847959 7.102636 6.268693 9.801410 6.920516 42 H 7.580116 9.971408 9.579858 13.921145 10.586347 43 H 6.474604 8.684657 8.601617 13.555060 9.808999 44 H 3.044605 4.662529 4.599590 9.535402 5.744013 45 H 2.631770 3.929835 3.455205 7.854332 4.314538 46 H 2.745159 4.782397 4.140474 8.473115 5.014395 47 H 2.699094 4.526516 4.395808 9.382225 5.560874 48 H 3.427879 5.713621 5.374973 10.150543 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015522 9.053861 8.999571 7.885049 6.674452 27 C 8.706639 9.618973 9.369384 8.139050 7.046768 28 C 10.083626 11.000457 10.732930 9.484252 8.412858 29 C 10.820390 11.833973 11.694229 10.505107 9.356419 30 C 10.279622 11.387063 11.407666 10.316514 9.085685 31 C 8.923635 10.050464 10.126487 9.084977 7.826003 32 H 8.966005 9.529698 9.243989 8.345914 7.705082 33 H 8.978171 10.028513 10.214722 9.380398 8.252643 34 H 5.149235 6.027617 5.844139 4.703384 3.517881 35 H 6.802472 8.064204 8.377841 7.511496 6.139666 36 H 2.909840 4.235141 5.267314 5.289049 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705366 7.418613 6.423755 42 H 11.894951 12.899872 12.734363 11.525832 10.396859 43 H 10.990500 12.148153 12.253521 11.212331 9.951666 44 H 6.707953 7.877692 8.206640 7.445517 6.197688 45 H 5.310484 6.355999 6.568132 5.796690 4.630924 46 H 6.362726 7.338459 7.212622 6.061719 4.842011 47 H 6.749226 7.894680 8.044743 7.085136 5.784557 48 H 7.780698 8.868327 8.852745 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137623 5.712833 6.259565 6.255137 33 H 3.393928 4.307542 4.737193 4.448552 3.558025 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234985 8.256590 9.528855 9.938515 9.113526 37 H 8.326235 9.154236 10.513594 11.135746 10.472779 38 H 10.034484 10.646426 12.028819 12.830275 12.335224 39 H 8.101044 8.172786 9.469671 10.584663 10.536115 40 H 5.845640 6.097671 7.445874 8.444714 8.270190 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263451 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360049 3.611738 4.716629 5.485264 5.324356 47 H 3.995954 4.611070 5.522617 5.912999 5.448145 48 H 2.664147 3.038882 3.795294 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717563 0.000000 33 H 2.932051 4.152755 0.000000 34 H 4.416203 5.388322 5.246279 0.000000 35 H 2.804264 7.004579 4.399248 3.488745 0.000000 36 H 7.763662 9.348805 8.016647 5.250526 5.199778 37 H 9.098703 9.414835 9.050728 5.696787 6.828827 38 H 10.984078 10.351032 10.832883 7.057626 8.936627 39 H 9.377337 8.350172 9.752892 4.963922 8.038064 40 H 7.067265 7.169801 7.724727 2.691019 5.585015 41 H 3.358322 5.064630 5.006830 3.154353 4.414026 42 H 3.376736 6.943139 5.222320 6.904330 5.947166 43 H 2.129381 6.933851 3.785089 6.532442 4.530475 44 H 2.971966 5.153378 2.541281 3.533723 2.451191 45 H 4.130997 4.682290 3.705187 2.395455 3.255568 46 H 4.353285 7.438495 6.391991 2.552893 3.054031 47 H 4.500953 8.579683 6.691644 3.837269 2.508572 48 H 3.199575 7.595254 5.774950 3.652584 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263624 0.000000 38 H 4.686199 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768748 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844784 10.138237 7.348377 5.422660 42 H 10.993720 12.213750 13.900947 11.566675 9.466231 43 H 9.610336 11.099094 13.062637 11.485684 9.182416 44 H 5.522539 6.719443 8.685122 7.983119 5.777193 45 H 4.826452 5.503120 7.206582 6.318490 4.272259 46 H 5.800018 6.802148 8.358517 6.287312 3.970820 47 H 5.429693 6.936636 8.818346 7.499756 5.133089 48 H 6.718213 8.072407 9.857017 7.990505 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246479 4.715570 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371509 6.436930 6.187936 4.651637 4.331919 47 H 4.720209 6.816440 6.074745 4.766712 4.906407 48 H 3.315798 5.104011 4.705297 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704137 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500156727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101635637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3306 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000062 0.000005688 0.000002264 2 9 0.000002961 0.000004271 0.000001984 3 9 -0.000002733 -0.000002450 -0.000001287 4 8 -0.000000954 -0.000001348 -0.000000666 5 7 0.000004710 -0.000001328 0.000000194 6 7 0.000004524 -0.000003702 -0.000000869 7 7 0.000007626 -0.000003104 -0.000000286 8 7 -0.000001445 0.000001279 0.000000255 9 7 -0.000003624 -0.000007483 -0.000003315 10 6 0.000006178 -0.000004586 -0.000001114 11 6 0.000006429 -0.000001127 0.000000378 12 6 0.000003259 0.000000687 0.000000630 13 6 0.000000009 0.000000805 0.000000300 14 6 -0.000001047 0.000003256 0.000001041 15 6 -0.000004087 0.000003365 0.000000796 16 6 -0.000000862 0.000003155 0.000001214 17 6 -0.000000257 0.000004046 0.000001514 18 6 -0.000001107 0.000001729 0.000000539 19 6 -0.000003236 -0.000005882 -0.000002690 20 6 -0.000001635 -0.000000243 -0.000000298 21 6 -0.000000893 -0.000000017 -0.000000121 22 6 -0.000001473 -0.000001875 -0.000000869 23 6 -0.000002601 -0.000004039 -0.000001841 24 6 -0.000003404 -0.000004206 -0.000002078 25 6 -0.000002952 -0.000002331 -0.000001302 26 6 0.000000178 0.000000848 0.000000339 27 6 -0.000001291 -0.000000872 -0.000000441 28 6 -0.000001369 -0.000000719 -0.000000522 29 6 -0.000000076 0.000001019 0.000000412 30 6 0.000001316 0.000002755 0.000001304 31 6 0.000001398 0.000002662 0.000001139 32 1 0.000006595 -0.000006748 -0.000001782 33 1 0.000006831 0.000000964 0.000001164 34 1 -0.000001360 -0.000001237 -0.000000567 35 1 -0.000000096 0.000004745 0.000001833 36 1 0.000000118 0.000004881 0.000001894 37 1 0.000000167 0.000001530 0.000000622 38 1 -0.000000802 -0.000001721 -0.000000747 39 1 -0.000004432 -0.000005840 -0.000002809 40 1 -0.000003508 -0.000002515 -0.000001394 41 1 -0.000002307 -0.000002284 -0.000001157 42 1 -0.000000187 0.000001052 0.000000365 43 1 0.000002440 0.000004159 0.000001895 44 1 0.000004126 0.000002341 0.000001429 45 1 0.000003139 0.000000065 0.000000389 46 1 -0.000005061 0.000001773 0.000000073 47 1 -0.000005009 0.000005072 0.000001352 48 1 -0.000004255 0.000003512 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007626 RMS 0.000002803 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 0.000000045 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= -5.78D-11 DEPred=-1.00D-11 R= 5.77D+00 Trust test= 5.77D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00230 0.00309 0.00345 0.00695 Eigenvalues --- 0.00843 0.01137 0.01359 0.01690 0.01751 Eigenvalues --- 0.01826 0.01890 0.01958 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02241 0.02244 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02297 0.02312 0.02317 0.02326 0.02562 Eigenvalues --- 0.02611 0.02683 0.03839 0.04537 0.04730 Eigenvalues --- 0.04857 0.04982 0.05369 0.05471 0.05601 Eigenvalues --- 0.05697 0.05959 0.05982 0.06558 0.07003 Eigenvalues --- 0.07563 0.08346 0.08502 0.09610 0.12755 Eigenvalues --- 0.14993 0.15537 0.15803 0.15893 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16022 0.16083 0.16161 0.16480 0.17114 Eigenvalues --- 0.19178 0.19508 0.20646 0.22057 0.22235 Eigenvalues --- 0.22831 0.22886 0.23105 0.23631 0.24029 Eigenvalues --- 0.24237 0.24626 0.24953 0.25000 0.25143 Eigenvalues --- 0.25236 0.25735 0.25928 0.26395 0.26441 Eigenvalues --- 0.29545 0.30050 0.30505 0.31398 0.32537 Eigenvalues --- 0.33718 0.34185 0.34822 0.34951 0.35004 Eigenvalues --- 0.35069 0.35128 0.35353 0.35845 0.35949 Eigenvalues --- 0.35988 0.36002 0.36039 0.36082 0.36202 Eigenvalues --- 0.36412 0.36490 0.36618 0.37160 0.38537 Eigenvalues --- 0.39171 0.40376 0.41401 0.42375 0.42921 Eigenvalues --- 0.43137 0.43775 0.46101 0.46255 0.46881 Eigenvalues --- 0.47141 0.47388 0.47623 0.47988 0.48307 Eigenvalues --- 0.48840 0.49542 0.50538 0.52195 0.52811 Eigenvalues --- 0.53538 0.53838 0.54567 0.55825 0.60168 Eigenvalues --- 0.63662 0.67413 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.48356674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92764440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.167510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103199 6.706990 2 9 0 -1.697895 11.030898 3.033320 3 9 0 2.321175 9.169569 -0.074202 4 8 0 1.177291 8.315285 4.492405 5 7 0 1.079643 11.286684 4.980747 6 7 0 2.365480 11.070312 5.325345 7 7 0 2.158517 13.025106 4.211842 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577085 4.015048 12.028569 10 6 0 2.968301 12.140102 4.843952 11 6 0 0.977195 12.448408 4.315621 12 6 0 0.046921 10.313811 5.240874 13 6 0 0.063478 9.133609 4.239532 14 6 0 -1.258149 8.319288 4.395902 15 6 0 -1.262555 7.089618 3.487106 16 6 0 -1.427921 7.895402 5.824343 17 6 0 -2.170534 7.374856 8.072306 18 6 0 -0.877213 7.027837 7.795479 19 6 0 2.820747 4.525177 11.313053 20 6 0 0.069092 6.385301 8.712483 21 6 0 -0.209408 6.270644 10.078576 22 6 0 0.686334 5.659748 10.934053 23 6 0 1.889814 5.153208 10.432545 24 6 0 2.181404 5.264918 9.070381 25 6 0 1.275733 5.875556 8.223219 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221346 9.171547 1.995041 28 6 0 1.317738 9.627874 0.693659 29 6 0 0.424137 10.533353 0.153399 30 6 0 -0.604216 11.000361 0.960192 31 6 0 -0.697882 10.542424 2.259055 32 1 0 4.029009 12.289441 4.960027 33 1 0 0.037396 12.824342 3.946971 34 1 0 0.991749 7.853988 5.328308 35 1 0 -2.085140 8.975126 4.125335 36 1 0 -2.727362 7.232230 8.982036 37 1 0 -1.127646 6.672354 10.482492 38 1 0 0.464428 5.577790 11.987980 39 1 0 3.110737 4.872446 8.683980 40 1 0 1.494954 5.956812 7.169187 41 1 0 1.937652 8.464626 2.381729 42 1 0 0.534637 10.864784 -0.868136 43 1 0 -1.328735 11.713598 0.596335 44 1 0 -0.907546 10.831532 5.209483 45 1 0 0.199164 9.921056 6.243318 46 1 0 -0.412154 6.452175 3.721672 47 1 0 -2.178101 6.518181 3.627623 48 1 0 -1.197721 7.387446 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382632 3.401855 5.619260 3.012843 0.000000 6 N 6.202043 4.665399 5.724499 3.113801 1.348681 7 N 7.487710 4.498632 5.767304 4.819122 2.185702 8 N 2.551100 5.225481 7.390686 2.793616 4.523578 9 N 9.328368 12.568296 13.214517 9.002490 10.430039 10 C 7.364437 5.126608 5.781961 4.237986 2.077032 11 C 6.297004 3.287817 5.641597 4.141738 1.342568 12 C 3.966857 2.903771 5.893348 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822664 15 C 3.752964 3.991131 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104368 2.955924 4.301201 17 C 1.711866 6.243509 9.474282 4.990794 5.951788 18 C 2.538383 6.275044 8.760626 4.097415 5.467155 19 C 8.171580 11.458469 12.308108 7.974153 9.425897 20 C 3.975438 7.546967 9.488406 4.770954 6.242646 21 C 4.688188 8.631989 10.857556 6.108093 7.267061 22 C 6.059615 9.846592 11.669328 6.984823 8.201156 23 C 6.749030 10.107790 11.256507 6.766956 8.246091 24 C 6.283989 9.205520 9.944307 5.592035 7.362110 25 C 4.971899 7.896522 8.988362 4.458805 6.311290 26 C 5.204129 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640446 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602983 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833870 2.344125 3.602732 4.781205 4.368320 31 C 5.531248 1.355772 4.055061 3.669369 3.334835 32 H 8.283939 6.171998 6.163907 4.913744 3.115238 33 H 6.208901 2.657524 5.894306 4.682783 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132804 10.547817 6.047818 6.851438 37 H 4.410462 8.649408 11.383068 6.625187 7.512215 38 H 6.753029 10.705044 12.721817 8.011598 9.059321 39 H 7.106788 9.642584 9.787463 5.758529 7.679957 40 H 4.915186 7.283270 7.966877 3.581685 5.776616 41 H 6.501270 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696830 2.323808 6.411247 3.345481 2.051440 45 H 3.624984 3.890330 6.706618 2.569227 2.057735 46 H 4.223778 4.805377 5.409619 2.567400 5.213751 47 H 3.538316 4.576943 6.401316 3.903343 5.931481 48 H 4.648430 3.724837 4.678732 3.271876 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688089 0.000000 9 N 9.807036 12.012273 7.606813 0.000000 10 C 1.318932 1.355930 6.152125 10.863049 0.000000 11 C 2.201369 1.318663 5.760551 11.720518 2.082952 12 C 2.440317 3.587320 3.289159 9.910059 3.468047 13 C 3.198284 4.419695 2.953875 9.960632 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715090 15 C 5.691018 6.889049 3.133087 10.287452 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189137 17 C 6.463560 8.097480 2.300814 7.744382 7.716052 18 C 5.740926 7.617437 1.376349 6.843735 7.045193 19 C 8.882495 11.095700 6.465057 1.159414 9.992904 20 C 6.220565 8.289058 2.455743 5.377781 7.515895 21 C 7.229113 9.254642 3.729609 4.819514 8.482315 22 C 7.971910 10.079878 4.867802 3.501349 9.181051 23 C 7.830828 10.036739 5.070826 2.586423 9.011781 24 C 6.910990 9.155679 4.228668 3.501567 8.108642 25 C 6.047372 8.245394 2.849236 4.820622 7.316335 26 C 3.621251 4.165705 4.409946 11.310339 4.258531 27 C 4.000659 4.543393 5.167415 11.524351 4.469951 28 C 4.962953 4.962429 6.510104 12.848682 5.124507 29 C 5.550330 5.068320 7.178616 13.908596 5.572764 30 C 5.280013 4.722871 6.658383 13.739972 5.398655 31 C 4.366347 4.258650 5.336319 12.503014 4.761844 32 H 2.094531 2.144697 6.883059 10.891928 1.077440 33 H 3.224362 2.147002 6.088913 12.467770 3.140536 34 H 3.497411 5.417408 1.961283 8.143397 4.744695 35 H 5.063383 5.866724 3.314892 10.914407 6.005893 36 H 7.351143 8.954550 3.340556 7.705691 8.582046 37 H 7.624968 9.511960 4.075905 5.620153 8.858114 38 H 8.841522 10.899577 5.825722 3.483165 10.018506 39 H 7.088680 9.347332 4.861795 3.484090 8.221005 40 H 5.505039 7.690708 2.492030 5.631990 6.768349 41 H 3.954429 4.918950 4.919414 10.749326 4.542455 42 H 6.461690 5.754143 8.247090 14.916447 6.338541 43 H 6.035277 5.191615 7.413517 14.629788 6.057117 44 H 3.283769 3.899718 3.763631 10.633734 4.107086 45 H 2.618471 4.195365 2.695693 8.930868 3.814514 46 H 5.622651 7.074746 2.924632 9.531954 6.711147 47 H 6.651939 7.841406 3.442846 10.486359 7.718219 48 H 5.879864 6.795543 4.132809 11.228160 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866818 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054204 4.644520 4.772229 3.903888 4.682931 18 C 6.703046 4.263526 4.238388 3.656513 4.326013 19 C 10.730346 8.835936 8.881153 8.881422 9.192125 20 C 7.544423 5.242686 5.249812 4.912713 5.438190 21 C 8.531380 6.310013 6.508876 6.131035 6.725126 22 C 9.485470 7.381154 7.567845 7.321311 7.829414 23 C 9.563972 7.548611 7.585019 7.508315 7.869323 24 C 8.698298 6.686738 6.541368 6.558236 6.809064 25 C 7.652504 5.486572 5.287176 5.200071 5.508867 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525835 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106162 4.334264 5.072574 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702403 4.709086 5.898171 34 H 4.704725 2.636489 1.919518 2.479501 3.009348 35 H 4.634414 2.753577 2.157479 1.089607 2.153862 36 H 7.918818 5.584718 5.821973 4.936892 5.688607 37 H 8.707666 6.489559 6.815505 6.306822 7.009118 38 H 10.311810 8.253948 8.534815 8.253650 8.805280 39 H 9.001653 7.130947 6.869965 7.025347 7.144861 40 H 7.109974 4.979823 4.552367 4.566397 4.737597 41 H 4.531328 3.894747 2.722407 3.780364 3.654289 42 H 5.438296 6.153165 5.413616 6.115859 6.037377 43 H 4.437380 5.042179 4.676268 5.095393 5.453635 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772091 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722773 10.258216 6.734811 27 C 4.828118 7.187913 6.530278 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877208 8.739275 29 C 6.522922 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135096 7.910538 12.682275 9.047106 31 C 4.500107 6.782040 6.560219 11.426412 7.714704 32 H 7.059228 8.501397 7.732741 10.104684 8.038703 33 H 5.474133 7.182635 7.017621 11.440383 8.010766 34 H 2.470337 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718478 2.721971 4.570560 2.155810 38 H 6.851477 5.050245 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032651 2.677034 4.580277 2.144399 41 H 4.847957 7.102637 6.268693 9.801411 6.920517 42 H 7.580115 9.971412 9.579860 13.921146 10.586349 43 H 6.474606 8.684667 8.601622 13.555059 9.809002 44 H 3.044619 4.662564 4.599608 9.535400 5.744024 45 H 2.631771 3.929859 3.455214 7.854325 4.314540 46 H 2.745161 4.782390 4.140479 8.473137 5.014406 47 H 2.699090 4.526495 4.395803 9.382238 5.560876 48 H 3.427878 5.713612 5.374974 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885033 6.674435 27 C 8.706655 9.618987 9.369385 8.139036 7.046752 28 C 10.083642 11.000471 10.732931 9.484238 8.412843 29 C 10.820407 11.833988 11.694230 10.505093 9.356404 30 C 10.279641 11.387079 11.407666 10.316499 9.085669 31 C 8.923655 10.050481 10.126488 9.084961 7.825986 32 H 8.966027 9.529706 9.243940 8.345812 7.704990 33 H 8.978221 10.028552 10.214716 9.380352 8.252600 34 H 5.149253 6.027632 5.844140 4.703369 3.517861 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267317 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286427 9.087100 8.705367 7.418599 6.423739 42 H 11.894967 12.899887 12.734363 11.525818 10.396844 43 H 10.990520 12.148169 12.253522 11.212315 9.951650 44 H 6.707993 7.877722 8.206642 7.445492 6.197662 45 H 5.310522 6.356027 6.568127 5.796653 4.630883 46 H 6.362727 7.338464 7.212641 6.061750 4.842043 47 H 6.749209 7.894670 8.044753 7.085166 5.784587 48 H 7.780698 8.868331 8.852760 7.736748 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137643 5.712864 6.259602 6.255172 33 H 3.393909 4.307515 4.737164 4.448527 3.558008 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234994 8.256594 9.528858 9.938521 9.113535 37 H 8.326268 9.154265 10.513622 11.135776 10.472813 38 H 10.034509 10.646448 12.028841 12.830298 12.335250 39 H 8.101015 8.172758 9.469645 10.584636 10.536086 40 H 5.845604 6.097636 7.445842 8.444682 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611725 4.716614 5.485250 5.324345 47 H 3.995952 4.611065 5.522610 5.912993 5.448141 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932038 4.152755 0.000000 34 H 4.416203 5.388304 5.246266 0.000000 35 H 2.804266 7.004585 4.399255 3.488745 0.000000 36 H 7.763674 9.348823 8.016700 5.250533 5.199777 37 H 9.098739 9.414902 9.050819 5.696816 6.828836 38 H 10.984104 10.351069 10.832946 7.057647 8.936632 39 H 9.377307 8.350022 9.752812 4.963894 8.038058 40 H 7.067231 7.169659 7.724644 2.690972 5.585009 41 H 3.358322 5.064642 5.006803 3.154353 4.414025 42 H 3.376736 6.943181 5.222296 6.904330 5.947167 43 H 2.129381 6.933888 3.785079 6.532442 4.530476 44 H 2.971963 5.153378 2.541288 3.533724 2.451193 45 H 4.130997 4.682286 3.705193 2.395454 3.255561 46 H 4.353277 7.438489 6.391977 2.552901 3.054030 47 H 4.500951 8.579683 6.691643 3.837273 2.508573 48 H 3.199568 7.595264 5.774936 3.652594 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844809 10.138258 7.348351 5.422626 42 H 10.993724 12.213780 13.900970 11.566648 9.466201 43 H 9.610348 11.099129 13.062663 11.485655 9.182384 44 H 5.522577 6.719511 8.685168 7.983072 5.777140 45 H 4.826480 5.503189 7.206627 6.318430 4.272182 46 H 5.800008 6.802139 8.358517 6.287354 3.970870 47 H 5.429668 6.936603 8.818326 7.499800 5.133142 48 H 6.718200 8.072399 9.857017 7.990537 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436915 6.187925 4.651640 4.331921 47 H 4.720203 6.816433 6.074742 4.766717 4.906405 48 H 3.315799 5.104001 4.705287 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494987901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096466937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000023 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2681 2541. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000114 0.000005740 0.000002170 2 9 0.000002856 0.000004354 0.000002039 3 9 -0.000002797 -0.000002406 -0.000001252 4 8 -0.000001168 -0.000001302 -0.000000578 5 7 0.000004842 -0.000001143 0.000000018 6 7 0.000004698 -0.000003794 -0.000000859 7 7 0.000007149 -0.000003062 -0.000000297 8 7 -0.000001487 0.000001247 0.000000413 9 7 -0.000003670 -0.000007453 -0.000003351 10 6 0.000006277 -0.000004901 -0.000001012 11 6 0.000006444 -0.000000805 0.000000387 12 6 0.000003130 0.000000519 0.000000588 13 6 0.000000432 0.000000770 0.000000336 14 6 -0.000001143 0.000003185 0.000001133 15 6 -0.000004044 0.000003388 0.000000839 16 6 -0.000000989 0.000003144 0.000001073 17 6 -0.000000198 0.000004032 0.000001544 18 6 -0.000001059 0.000001686 0.000000468 19 6 -0.000003151 -0.000005960 -0.000002603 20 6 -0.000001639 -0.000000214 -0.000000273 21 6 -0.000000832 -0.000000047 -0.000000161 22 6 -0.000001363 -0.000001849 -0.000000919 23 6 -0.000002745 -0.000003948 -0.000001890 24 6 -0.000003512 -0.000004223 -0.000002088 25 6 -0.000002913 -0.000002379 -0.000001231 26 6 0.000000162 0.000000857 0.000000315 27 6 -0.000001289 -0.000000851 -0.000000485 28 6 -0.000001334 -0.000000780 -0.000000448 29 6 -0.000000067 0.000001036 0.000000373 30 6 0.000001378 0.000002742 0.000001199 31 6 0.000001493 0.000002574 0.000001190 32 1 0.000006639 -0.000006694 -0.000001788 33 1 0.000006933 0.000000831 0.000001193 34 1 -0.000001314 -0.000001153 -0.000000679 35 1 -0.000000137 0.000004786 0.000001826 36 1 0.000000133 0.000004864 0.000001914 37 1 0.000000158 0.000001616 0.000000635 38 1 -0.000000768 -0.000001700 -0.000000749 39 1 -0.000004447 -0.000005870 -0.000002791 40 1 -0.000003539 -0.000002541 -0.000001399 41 1 -0.000002314 -0.000002253 -0.000001154 42 1 -0.000000185 0.000001049 0.000000390 43 1 0.000002414 0.000004172 0.000001907 44 1 0.000004053 0.000002343 0.000001393 45 1 0.000003153 0.000000067 0.000000416 46 1 -0.000005084 0.000001776 0.000000062 47 1 -0.000005023 0.000005047 0.000001342 48 1 -0.000004248 0.000003506 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002803 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 0.000000041 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= 1.91D-11 DEPred=-2.17D-11 R=-8.81D-01 Trust test=-8.81D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00236 0.00286 0.00348 0.00701 Eigenvalues --- 0.00842 0.01135 0.01361 0.01690 0.01752 Eigenvalues --- 0.01829 0.01892 0.01958 0.02114 0.02124 Eigenvalues --- 0.02184 0.02193 0.02230 0.02241 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02297 0.02312 0.02317 0.02326 0.02552 Eigenvalues --- 0.02604 0.02680 0.03834 0.04537 0.04733 Eigenvalues --- 0.04858 0.04988 0.05378 0.05468 0.05599 Eigenvalues --- 0.05697 0.05955 0.06003 0.06546 0.06990 Eigenvalues --- 0.07567 0.08335 0.08511 0.09611 0.12750 Eigenvalues --- 0.14907 0.15566 0.15788 0.15897 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16020 0.16082 0.16162 0.16470 0.17120 Eigenvalues --- 0.19199 0.19487 0.20677 0.22058 0.22273 Eigenvalues --- 0.22815 0.22925 0.23102 0.23631 0.24045 Eigenvalues --- 0.24253 0.24644 0.24952 0.25000 0.25153 Eigenvalues --- 0.25242 0.25745 0.25931 0.26394 0.26446 Eigenvalues --- 0.29542 0.30050 0.30510 0.31374 0.32530 Eigenvalues --- 0.33688 0.34166 0.34827 0.34950 0.35000 Eigenvalues --- 0.35065 0.35121 0.35357 0.35844 0.35950 Eigenvalues --- 0.35989 0.36001 0.36039 0.36081 0.36195 Eigenvalues --- 0.36414 0.36490 0.36627 0.37179 0.38563 Eigenvalues --- 0.39163 0.40302 0.41390 0.42384 0.42923 Eigenvalues --- 0.43139 0.43754 0.46099 0.46252 0.46863 Eigenvalues --- 0.47086 0.47372 0.47624 0.48003 0.48306 Eigenvalues --- 0.48841 0.49493 0.50543 0.52227 0.52799 Eigenvalues --- 0.53520 0.53846 0.54554 0.55860 0.60192 Eigenvalues --- 0.63692 0.67507 1.28959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.23606982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00473800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00000 0.00000 1.24383 D6 -0.85098 0.00000 0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 0.00000 0.00000 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00001 0.00001 -1.34736 D15 2.79722 0.00000 0.00000 0.00001 0.00001 2.79723 D16 0.75025 0.00000 0.00000 0.00001 0.00001 0.75026 D17 1.70801 0.00000 0.00000 0.00001 0.00001 1.70802 D18 -0.43059 0.00000 0.00000 0.00001 0.00001 -0.43058 D19 -2.47756 0.00000 0.00000 0.00001 0.00001 -2.47755 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 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0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000035 0.000004 NO Predicted change in Energy=-1.553547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103219 6.706993 2 9 0 -1.697898 11.030885 3.033316 3 9 0 2.321196 9.169587 -0.074192 4 8 0 1.177297 8.315287 4.492408 5 7 0 1.079626 11.286691 4.980747 6 7 0 2.365467 11.070328 5.325335 7 7 0 2.158478 13.025130 4.211851 8 7 0 -0.480522 7.326296 6.511772 9 7 0 3.577072 4.015019 12.028562 10 6 0 2.968275 12.140127 4.843947 11 6 0 0.977162 12.448419 4.315633 12 6 0 0.046914 10.313807 5.240874 13 6 0 0.063481 9.133605 4.239532 14 6 0 -1.258143 8.319278 4.395897 15 6 0 -1.262538 7.089605 3.487104 16 6 0 -1.427917 7.895396 5.824339 17 6 0 -2.170523 7.374879 8.072311 18 6 0 -0.877208 7.027841 7.795478 19 6 0 2.820738 4.525154 11.313047 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209381 6.270696 10.078584 22 6 0 0.686359 5.659793 10.934060 23 6 0 1.889808 5.153193 10.432541 24 6 0 2.181373 5.264850 9.070367 25 6 0 1.275706 5.875497 8.223206 26 6 0 0.192788 9.629638 2.811921 27 6 0 1.221359 9.171554 1.995045 28 6 0 1.317753 9.627884 0.693665 29 6 0 0.424149 10.533359 0.153403 30 6 0 -0.604210 11.000359 0.960193 31 6 0 -0.697879 10.542419 2.259055 32 1 0 4.028982 12.289476 4.960016 33 1 0 0.037357 12.824346 3.946990 34 1 0 0.991754 7.853986 5.328309 35 1 0 -2.085136 8.975111 4.125325 36 1 0 -2.727347 7.232264 8.982045 37 1 0 -1.127594 6.672455 10.482508 38 1 0 0.464474 5.577877 11.987995 39 1 0 3.110683 4.872332 8.683958 40 1 0 1.494905 5.956712 7.169166 41 1 0 1.937667 8.464637 2.381736 42 1 0 0.534652 10.864793 -0.868131 43 1 0 -1.328731 11.713593 0.596334 44 1 0 -0.907558 10.831518 5.209484 45 1 0 0.199161 9.921052 6.243318 46 1 0 -0.412138 6.452166 3.721679 47 1 0 -2.178084 6.518167 3.627615 48 1 0 -1.197696 7.387432 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849578 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382603 3.401848 5.619256 3.012848 0.000000 6 N 6.202023 4.665388 5.724480 3.113802 1.348681 7 N 7.487676 4.498621 5.767309 4.819134 2.185702 8 N 2.551100 5.225481 7.390689 2.793617 4.523586 9 N 9.328366 12.568299 13.214517 9.002490 10.430059 10 C 7.364412 5.126595 5.781947 4.237993 2.077032 11 C 6.296968 3.287809 5.641607 4.141749 1.342568 12 C 3.966830 2.903771 5.893346 2.414963 1.442451 13 C 3.993446 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752979 3.991134 5.463727 2.909592 5.033113 16 C 1.731159 4.206423 7.104371 2.955924 4.301197 17 C 1.711866 6.243495 9.474283 4.990788 5.951765 18 C 2.538383 6.275037 8.760627 4.097411 5.467148 19 C 8.171579 11.458471 12.308108 7.974153 9.425915 20 C 3.975438 7.546963 9.488407 4.770952 6.242648 21 C 4.688189 8.631969 10.857544 6.108075 7.267027 22 C 6.059615 9.846576 11.669317 6.984808 8.201132 23 C 6.749028 10.107791 11.256507 6.766955 8.246104 24 C 6.283987 9.205536 9.944319 5.592051 7.362160 25 C 4.971897 7.896538 8.988376 4.458824 6.311340 26 C 5.204121 2.363726 3.615442 2.349642 2.869863 27 C 6.352220 3.613472 2.343372 2.640446 3.661736 28 C 7.503064 4.066513 1.344076 4.021578 4.602979 29 C 7.740949 3.611719 2.347437 4.930927 4.929545 30 C 6.833861 2.344125 3.602732 4.781205 4.368312 31 C 5.531237 1.355772 4.055061 3.669369 3.334828 32 H 8.283918 6.171983 6.163886 4.913750 3.115238 33 H 6.208858 2.657520 5.894327 4.682794 2.125880 34 H 4.138690 4.753305 5.717101 0.972602 3.451374 35 H 2.844896 2.359797 6.090117 3.348669 4.011342 36 H 2.442362 7.132788 10.547817 6.047811 6.851409 37 H 4.410463 8.649371 11.383046 6.625157 7.512147 38 H 6.753030 10.705019 12.721799 8.011576 9.059277 39 H 7.106786 9.642613 9.787486 5.758559 7.680036 40 H 4.915181 7.283301 7.966904 3.581729 5.776703 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889344 43 H 7.269936 2.557587 4.499282 5.745264 5.020509 44 H 3.696793 2.323810 6.411248 3.345480 2.051439 45 H 3.624960 3.890331 6.706614 2.569225 2.057735 46 H 4.223790 4.805382 5.409633 2.567401 5.213755 47 H 3.538342 4.576942 6.401323 3.903343 5.931481 48 H 4.648445 3.724843 4.678736 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688099 0.000000 9 N 9.807070 12.012305 7.606812 0.000000 10 C 1.318932 1.355930 6.152139 10.863089 0.000000 11 C 2.201369 1.318663 5.760557 11.720539 2.082952 12 C 2.440317 3.587320 3.289163 9.910068 3.468047 13 C 3.198281 4.419699 2.953876 9.960634 4.224017 14 C 4.643564 5.818265 2.463258 10.008173 5.715089 15 C 5.691016 6.889053 3.133080 10.287439 6.726706 16 C 4.971817 6.463475 1.301537 8.865643 6.189137 17 C 6.463546 8.097452 2.300814 7.744380 7.716033 18 C 5.740928 7.617431 1.376349 6.843734 7.045193 19 C 8.882526 11.095727 6.465056 1.159414 9.992939 20 C 6.220577 8.289062 2.455743 5.377781 7.515906 21 C 7.229086 9.254603 3.729605 4.819514 8.482284 22 C 7.971893 10.079852 4.867799 3.501348 9.181032 23 C 7.830854 10.036760 5.070825 2.586423 9.011810 24 C 6.911058 9.155744 4.228669 3.501567 8.108716 25 C 6.047438 8.245454 2.849238 4.820622 7.316405 26 C 3.621239 4.165706 4.409947 11.310340 4.258523 27 C 4.000644 4.543398 5.167417 11.524352 4.469942 28 C 4.962934 4.962431 6.510106 12.848683 5.124493 29 C 5.550309 5.068315 7.178618 13.908597 5.572745 30 C 5.279995 4.722861 6.658384 13.739974 5.398635 31 C 4.366332 4.258643 5.336319 12.503017 4.761830 32 H 2.094531 2.144697 6.883075 10.891979 1.077440 33 H 3.224362 2.147002 6.088913 12.467784 3.140536 34 H 3.497421 5.417421 1.961284 8.143397 4.744707 35 H 5.063381 5.866719 3.314893 10.914407 6.005889 36 H 7.351124 8.954515 3.340556 7.705688 8.582021 37 H 7.624906 9.511881 4.075898 5.620154 8.858044 38 H 8.841484 10.899525 5.825719 3.483165 10.018462 39 H 7.088783 9.347435 4.861797 3.484090 8.221120 40 H 5.505148 7.690811 2.492034 5.631991 6.768462 41 H 3.954417 4.918960 4.919417 10.749326 4.542451 42 H 6.461668 5.754136 8.247091 14.916448 6.338520 43 H 6.035258 5.191600 7.413518 14.629790 6.057095 44 H 3.283770 3.899715 3.763629 10.633738 4.107086 45 H 2.618475 4.195364 2.695699 8.930876 3.814515 46 H 5.622653 7.074757 2.924620 9.531935 6.711153 47 H 6.651938 7.841407 3.442841 10.486347 7.718220 48 H 5.879856 6.795546 4.132801 11.228144 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866822 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892104 2.503806 1.499649 2.477764 17 C 7.054173 4.644497 4.772220 3.903889 4.682941 18 C 6.703035 4.263517 4.238384 3.656511 4.326012 19 C 10.730364 8.835942 8.881154 8.881419 9.192112 20 C 7.544421 5.242682 5.249809 4.912712 5.438185 21 C 8.531339 6.309981 6.508858 6.131030 6.725129 22 C 9.485441 7.381131 7.567830 7.321306 7.829413 23 C 9.563985 7.548615 7.585019 7.508313 7.869312 24 C 8.698349 6.686769 6.541383 6.558236 6.809043 25 C 7.652553 5.486604 5.287194 5.200072 5.508847 26 C 3.289669 2.527683 1.516852 2.516192 3.004265 27 C 4.022761 3.635859 2.525835 3.555051 3.567981 28 C 4.603267 4.771020 3.793505 4.696191 4.572096 29 C 4.614915 5.106161 4.334264 5.072575 5.081134 30 C 3.982034 4.384011 3.832055 4.406800 4.702411 31 C 3.266208 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118966 6.635842 7.563617 33 H 1.077243 2.824365 3.702409 4.709085 5.898176 34 H 4.704736 2.636491 1.919519 2.479501 3.009343 35 H 4.634410 2.753578 2.157480 1.089607 2.153863 36 H 7.918779 5.584692 5.821963 4.936893 5.688619 37 H 8.707589 6.489501 6.815472 6.306813 7.009129 38 H 10.311758 8.253910 8.534793 8.253644 8.805284 39 H 9.001737 7.130999 6.869993 7.025350 7.144833 40 H 7.110061 4.979885 4.552404 4.566400 4.737564 41 H 4.531340 3.894746 2.722406 3.780367 3.654294 42 H 5.438299 6.153164 5.413616 6.115861 6.037384 43 H 4.437375 5.042177 4.676268 5.095393 5.453640 44 H 2.639225 1.086291 2.183262 2.663867 4.134551 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183687 4.175039 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818385 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828119 7.187910 6.530276 10.534334 7.363075 28 C 6.071576 8.466907 7.874886 11.877209 8.739275 29 C 6.522922 8.911646 8.507850 12.898830 9.517893 30 C 5.829168 8.135088 7.910534 12.682276 9.047104 31 C 4.500104 6.782031 6.560214 11.426413 7.714701 32 H 7.059231 8.501382 7.732745 10.104729 8.038719 33 H 5.474123 7.182597 7.017604 11.440393 8.010758 34 H 2.470338 4.214152 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598731 2.934297 37 H 4.825382 2.718482 2.721969 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032645 2.677032 4.580277 2.144398 41 H 4.847959 7.102636 6.268693 9.801411 6.920517 42 H 7.580116 9.971408 9.579858 13.921146 10.586347 43 H 6.474604 8.684658 8.601617 13.555061 9.809000 44 H 3.044607 4.662533 4.599592 9.535403 5.744015 45 H 2.631769 3.929836 3.455205 7.854332 4.314537 46 H 2.745159 4.782396 4.140475 8.473118 5.014396 47 H 2.699094 4.526514 4.395808 9.382227 5.560875 48 H 3.427879 5.713621 5.374973 10.150545 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015524 9.053862 8.999571 7.885048 6.674451 27 C 8.706640 9.618974 9.369385 8.139050 7.046767 28 C 10.083628 11.000458 10.732931 9.484252 8.412857 29 C 10.820392 11.833975 11.694230 10.505107 9.356418 30 C 10.279623 11.387064 11.407666 10.316513 9.085684 31 C 8.923636 10.050466 10.126488 9.084976 7.826002 32 H 8.966000 9.529692 9.243977 8.345898 7.705068 33 H 8.978176 10.028518 10.214721 9.380393 8.252639 34 H 5.149237 6.027619 5.844139 4.703383 3.517879 35 H 6.802471 8.064204 8.377841 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289049 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705367 7.418613 6.423754 42 H 11.894952 12.899874 12.734363 11.525831 10.396858 43 H 10.990502 12.148154 12.253522 11.212330 9.951665 44 H 6.707957 7.877695 8.206641 7.445515 6.197686 45 H 5.310486 6.356001 6.568131 5.796687 4.630920 46 H 6.362726 7.338460 7.212625 6.061722 4.842015 47 H 6.749225 7.894680 8.044744 7.085140 5.784561 48 H 7.780698 8.868327 8.852747 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138622 5.137630 5.712843 6.259576 6.255148 33 H 3.393922 4.307533 4.737184 4.448543 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234986 8.256590 9.528855 9.938515 9.113526 37 H 8.326238 9.154239 10.513597 11.135748 10.472782 38 H 10.034487 10.646428 12.028821 12.830277 12.335227 39 H 8.101042 8.172784 9.469670 10.584661 10.536113 40 H 5.845637 6.097668 7.445871 8.444711 8.270187 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360048 3.611737 4.716628 5.485263 5.324355 47 H 3.995953 4.611069 5.522616 5.912998 5.448144 48 H 2.664146 3.038882 3.795293 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717571 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388317 5.246275 0.000000 35 H 2.804264 7.004581 4.399249 3.488745 0.000000 36 H 7.763663 9.348802 8.016655 5.250527 5.199778 37 H 9.098706 9.414834 9.050738 5.696789 6.828828 38 H 10.984081 10.351028 10.832890 7.057628 8.936627 39 H 9.377335 8.350152 9.752883 4.963919 8.038063 40 H 7.067262 7.169783 7.724718 2.691015 5.585015 41 H 3.358322 5.064634 5.006822 3.154353 4.414026 42 H 3.376736 6.943152 5.222312 6.904330 5.947166 43 H 2.129381 6.933862 3.785085 6.532442 4.530475 44 H 2.971965 5.153378 2.541283 3.533724 2.451191 45 H 4.130997 4.682289 3.705189 2.395455 3.255566 46 H 4.353284 7.438495 6.391987 2.552895 3.054031 47 H 4.500952 8.579684 6.691643 3.837271 2.508571 48 H 3.199574 7.595257 5.774945 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686198 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768749 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844786 10.138240 7.348376 5.422658 42 H 10.993720 12.213753 13.900949 11.566673 9.466229 43 H 9.610337 11.099096 13.062639 11.485682 9.182413 44 H 5.522543 6.719449 8.685127 7.983115 5.777189 45 H 4.826453 5.503125 7.206585 6.318485 4.272252 46 H 5.800017 6.802147 8.358517 6.287317 3.970826 47 H 5.429691 6.936633 8.818345 7.499762 5.133095 48 H 6.718212 8.072406 9.857017 7.990509 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371509 6.436928 6.187935 4.651638 4.331919 47 H 4.720209 6.816439 6.074744 4.766712 4.906406 48 H 3.315798 5.104010 4.705296 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499569177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101048106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000021 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3164. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000109 0.000005658 0.000002276 2 9 0.000002949 0.000004263 0.000001989 3 9 -0.000002716 -0.000002458 -0.000001299 4 8 -0.000000908 -0.000001355 -0.000000711 5 7 0.000004691 -0.000001462 0.000000246 6 7 0.000004459 -0.000003655 -0.000000947 7 7 0.000007782 -0.000003077 -0.000000278 8 7 -0.000001464 0.000001305 0.000000198 9 7 -0.000003639 -0.000007473 -0.000003332 10 6 0.000006178 -0.000004511 -0.000001123 11 6 0.000006438 -0.000001191 0.000000423 12 6 0.000003217 0.000000699 0.000000623 13 6 -0.000000012 0.000000796 0.000000328 14 6 -0.000001052 0.000003253 0.000001043 15 6 -0.000004103 0.000003405 0.000000805 16 6 -0.000000828 0.000003176 0.000001202 17 6 -0.000000352 0.000004062 0.000001554 18 6 -0.000001111 0.000001755 0.000000525 19 6 -0.000003253 -0.000005865 -0.000002701 20 6 -0.000001627 -0.000000277 -0.000000297 21 6 -0.000000910 -0.000000023 -0.000000060 22 6 -0.000001437 -0.000001900 -0.000000871 23 6 -0.000002601 -0.000004045 -0.000001841 24 6 -0.000003397 -0.000004208 -0.000002036 25 6 -0.000002913 -0.000002338 -0.000001316 26 6 0.000000160 0.000000826 0.000000376 27 6 -0.000001261 -0.000000895 -0.000000461 28 6 -0.000001410 -0.000000693 -0.000000490 29 6 -0.000000045 0.000001000 0.000000389 30 6 0.000001332 0.000002751 0.000001294 31 6 0.000001382 0.000002688 0.000001149 32 1 0.000006562 -0.000006741 -0.000001800 33 1 0.000006799 0.000000991 0.000001162 34 1 -0.000001380 -0.000001242 -0.000000564 35 1 -0.000000097 0.000004751 0.000001826 36 1 0.000000121 0.000004879 0.000001882 37 1 0.000000173 0.000001526 0.000000624 38 1 -0.000000805 -0.000001716 -0.000000749 39 1 -0.000004436 -0.000005837 -0.000002811 40 1 -0.000003504 -0.000002514 -0.000001403 41 1 -0.000002304 -0.000002286 -0.000001154 42 1 -0.000000191 0.000001051 0.000000375 43 1 0.000002435 0.000004162 0.000001900 44 1 0.000004117 0.000002364 0.000001428 45 1 0.000003145 0.000000065 0.000000382 46 1 -0.000005043 0.000001762 0.000000077 47 1 -0.000004998 0.000005070 0.000001348 48 1 -0.000004252 0.000003500 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007782 RMS 0.000002803 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 0.000000054 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 1.00D-11 DEPred=-1.55D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00231 0.00312 0.00356 0.00696 Eigenvalues --- 0.00844 0.01137 0.01365 0.01689 0.01751 Eigenvalues --- 0.01825 0.01891 0.01958 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02229 0.02241 0.02243 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02298 0.02312 0.02317 0.02326 0.02562 Eigenvalues --- 0.02610 0.02680 0.03844 0.04541 0.04737 Eigenvalues --- 0.04858 0.04977 0.05371 0.05469 0.05600 Eigenvalues --- 0.05697 0.05957 0.05982 0.06557 0.06987 Eigenvalues --- 0.07582 0.08340 0.08511 0.09612 0.12758 Eigenvalues --- 0.14966 0.15546 0.15811 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16083 0.16162 0.16486 0.17118 Eigenvalues --- 0.19183 0.19505 0.20659 0.22057 0.22256 Eigenvalues --- 0.22833 0.22897 0.23105 0.23628 0.24035 Eigenvalues --- 0.24243 0.24636 0.24955 0.25000 0.25144 Eigenvalues --- 0.25239 0.25746 0.25964 0.26417 0.26442 Eigenvalues --- 0.29553 0.30050 0.30507 0.31364 0.32544 Eigenvalues --- 0.33703 0.34182 0.34824 0.34950 0.35002 Eigenvalues --- 0.35067 0.35124 0.35361 0.35845 0.35949 Eigenvalues --- 0.35989 0.36001 0.36037 0.36084 0.36198 Eigenvalues --- 0.36415 0.36490 0.36622 0.37179 0.38524 Eigenvalues --- 0.39156 0.40337 0.41385 0.42385 0.42922 Eigenvalues --- 0.43141 0.43766 0.46099 0.46251 0.46872 Eigenvalues --- 0.47120 0.47378 0.47623 0.47996 0.48310 Eigenvalues --- 0.48840 0.49521 0.50551 0.52230 0.52767 Eigenvalues --- 0.53520 0.53842 0.54578 0.55820 0.60170 Eigenvalues --- 0.63668 0.67452 1.28951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.60360046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81410277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.448638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103188 6.706987 2 9 0 -1.697890 11.030902 3.033326 3 9 0 2.321169 9.169567 -0.074206 4 8 0 1.177289 8.315279 4.492401 5 7 0 1.079649 11.286680 4.980745 6 7 0 2.365489 11.070303 5.325331 7 7 0 2.158521 13.025104 4.211841 8 7 0 -0.480522 7.326310 6.511779 9 7 0 3.577087 4.015061 12.028576 10 6 0 2.968308 12.140094 4.843939 11 6 0 0.977198 12.448408 4.315627 12 6 0 0.046927 10.313808 5.240875 13 6 0 0.063478 9.133607 4.239532 14 6 0 -1.258150 8.319289 4.395902 15 6 0 -1.262561 7.089621 3.487104 16 6 0 -1.427922 7.895401 5.824343 17 6 0 -2.170538 7.374846 8.072302 18 6 0 -0.877215 7.027833 7.795478 19 6 0 2.820749 4.525187 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209417 6.270631 10.078574 22 6 0 0.686326 5.659738 10.934053 23 6 0 1.889815 5.153215 10.432549 24 6 0 2.181412 5.264936 9.070388 25 6 0 1.275740 5.875571 8.223224 26 6 0 0.192782 9.629638 2.811920 27 6 0 1.221344 9.171544 1.995039 28 6 0 1.317735 9.627874 0.693658 29 6 0 0.424136 10.533356 0.153400 30 6 0 -0.604214 11.000366 0.960196 31 6 0 -0.697880 10.542427 2.259059 32 1 0 4.029017 12.289430 4.960006 33 1 0 0.037397 12.824346 3.946986 34 1 0 0.991748 7.853984 5.328306 35 1 0 -2.085140 8.975130 4.125337 36 1 0 -2.727368 7.232215 8.982030 37 1 0 -1.127662 6.672328 10.482487 38 1 0 0.464414 5.577771 11.987978 39 1 0 3.110752 4.872477 8.683990 40 1 0 1.494967 5.956836 7.169194 41 1 0 1.937647 8.464621 2.381725 42 1 0 0.534635 10.864789 -0.868135 43 1 0 -1.328732 11.713606 0.596342 44 1 0 -0.907539 10.831530 5.209487 45 1 0 0.199172 9.921051 6.243318 46 1 0 -0.412162 6.452176 3.721667 47 1 0 -2.178109 6.518186 3.627622 48 1 0 -1.197728 7.387451 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849600 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382643 3.401851 5.619258 3.012845 0.000000 6 N 6.202057 4.665393 5.724487 3.113799 1.348681 7 N 7.487720 4.498627 5.767306 4.819127 2.185702 8 N 2.551100 5.225478 7.390687 2.793615 4.523575 9 N 9.328368 12.568291 13.214521 9.002490 10.430031 10 C 7.364450 5.126601 5.781952 4.237987 2.077032 11 C 6.297013 3.287813 5.641603 4.141743 1.342568 12 C 3.966867 2.903771 5.893347 2.414964 1.442451 13 C 3.993460 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752958 3.991131 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301203 17 C 1.711866 6.243511 9.474283 4.990797 5.951798 18 C 2.538383 6.275043 8.760628 4.097416 5.467158 19 C 8.171580 11.458464 12.308112 7.974153 9.425890 20 C 3.975438 7.546965 9.488409 4.770955 6.242646 21 C 4.688188 8.631990 10.857561 6.108098 7.267070 22 C 6.059615 9.846592 11.669334 6.984827 8.201161 23 C 6.749030 10.107786 11.256511 6.766956 8.246086 24 C 6.283990 9.205513 9.944308 5.592031 7.362096 25 C 4.971900 7.896516 8.988362 4.458800 6.311277 26 C 5.204132 2.363726 3.615442 2.349641 2.869864 27 C 6.352224 3.613472 2.343372 2.640445 3.661737 28 C 7.503067 4.066513 1.344076 4.021577 4.602981 29 C 7.740955 3.611719 2.347437 4.930927 4.929548 30 C 6.833873 2.344125 3.602732 4.781205 4.368316 31 C 5.531251 1.355772 4.055061 3.669369 3.334831 32 H 8.283954 6.171990 6.163893 4.913744 3.115238 33 H 6.208907 2.657525 5.894320 4.682790 2.125880 34 H 4.138698 4.753304 5.717101 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011343 36 H 2.442360 7.132807 10.547818 6.047822 6.851449 37 H 4.410462 8.649412 11.383075 6.625196 7.512232 38 H 6.753028 10.705046 12.721824 8.011605 9.059331 39 H 7.106789 9.642575 9.787462 5.758522 7.679935 40 H 4.915187 7.283261 7.966874 3.581674 5.776593 41 H 6.501271 4.497501 2.583724 2.248422 3.931295 42 H 8.764901 4.498128 2.587625 5.970624 5.889348 43 H 7.269949 2.557587 4.499282 5.745263 5.020513 44 H 3.696840 2.323808 6.411247 3.345481 2.051440 45 H 3.624998 3.890330 6.706617 2.569227 2.057735 46 H 4.223773 4.805377 5.409618 2.567399 5.213752 47 H 3.538306 4.576943 6.401316 3.903343 5.931481 48 H 4.648424 3.724836 4.678732 3.271876 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688088 0.000000 9 N 9.807033 12.012267 7.606813 0.000000 10 C 1.318932 1.355930 6.152125 10.863046 0.000000 11 C 2.201369 1.318663 5.760548 11.720509 2.082952 12 C 2.440317 3.587320 3.289155 9.910052 3.468047 13 C 3.198281 4.419697 2.953873 9.960631 4.224016 14 C 4.643562 5.818265 2.463259 10.008177 5.715088 15 C 5.691015 6.889050 3.133092 10.287461 6.726703 16 C 4.971818 6.463481 1.301537 8.865645 6.189140 17 C 6.463575 8.097489 2.300814 7.744382 7.716065 18 C 5.740933 7.617441 1.376349 6.843735 7.045200 19 C 8.882493 11.095694 6.465058 1.159414 9.992902 20 C 6.220571 8.289059 2.455744 5.377781 7.515900 21 C 7.229129 9.254652 3.729609 4.819514 8.482331 22 C 7.971923 10.079886 4.867803 3.501349 9.181064 23 C 7.830829 10.036735 5.070826 2.586423 9.011781 24 C 6.910978 9.155665 4.228668 3.501567 8.108629 25 C 6.047361 8.245381 2.849236 4.820622 7.316324 26 C 3.621243 4.165705 4.409945 11.310338 4.258525 27 C 4.000650 4.543395 5.167415 11.524353 4.469945 28 C 4.962941 4.962430 6.510104 12.848685 5.124498 29 C 5.550318 5.068317 7.178616 13.908597 5.572753 30 C 5.280002 4.722866 6.658382 13.739970 5.398644 31 C 4.366338 4.258646 5.336317 12.503012 4.761836 32 H 2.094531 2.144697 6.883059 10.891928 1.077440 33 H 3.224362 2.147002 6.088909 12.467759 3.140536 34 H 3.497411 5.417411 1.961282 8.143397 4.744696 35 H 5.063381 5.866722 3.314892 10.914407 6.005890 36 H 7.351161 8.954562 3.340556 7.705691 8.582063 37 H 7.624995 9.511980 4.075906 5.620153 8.858141 38 H 8.841542 10.899591 5.825723 3.483165 10.018526 39 H 7.088657 9.347309 4.861795 3.484090 8.220982 40 H 5.505014 7.690686 2.492029 5.631990 6.768325 41 H 3.954421 4.918955 4.919415 10.749329 4.542451 42 H 6.461677 5.754139 8.247090 14.916448 6.338529 43 H 6.035266 5.191608 7.413516 14.629786 6.057105 44 H 3.283770 3.899717 3.763625 10.633724 4.107086 45 H 2.618474 4.195365 2.695689 8.930859 3.814515 46 H 5.622649 7.074749 2.924637 9.531965 6.711146 47 H 6.651937 7.841406 3.442851 10.486369 7.718218 48 H 5.879859 6.795543 4.132813 11.228169 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892111 2.503808 1.499649 2.477763 17 C 7.054211 4.644527 4.772232 3.903888 4.682928 18 C 6.703047 4.263527 4.238389 3.656513 4.326014 19 C 10.730338 8.835929 8.881152 8.881423 9.192133 20 C 7.544420 5.242684 5.249811 4.912714 5.438194 21 C 8.531385 6.310018 6.508880 6.131036 6.725127 22 C 9.485473 7.381156 7.567847 7.321312 7.829417 23 C 9.563966 7.548605 7.585017 7.508317 7.869329 24 C 8.698284 6.686726 6.541362 6.558237 6.809073 25 C 7.652491 5.486559 5.287171 5.200072 5.508876 26 C 3.289666 2.527683 1.516853 2.516191 3.004261 27 C 4.022757 3.635859 2.525835 3.555049 3.567975 28 C 4.603264 4.771021 3.793505 4.696189 4.572089 29 C 4.614914 5.106162 4.334264 5.072573 5.081126 30 C 3.982036 4.384011 3.832055 4.406799 4.702405 31 C 3.266209 3.081920 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118965 6.635840 7.563614 33 H 1.077243 2.824366 3.702408 4.709088 5.898175 34 H 4.704728 2.636487 1.919518 2.479502 3.009350 35 H 4.634413 2.753578 2.157479 1.089607 2.153862 36 H 7.918826 5.584727 5.821976 4.936892 5.688603 37 H 8.707680 6.489571 6.815512 6.306824 7.009117 38 H 10.311817 8.253953 8.534819 8.253652 8.805282 39 H 9.001632 7.130929 6.869957 7.025348 7.144873 40 H 7.109953 4.979803 4.552356 4.566397 4.737610 41 H 4.531335 3.894747 2.722407 3.780364 3.654288 42 H 5.438299 6.153165 5.413616 6.115859 6.037376 43 H 4.437379 5.042178 4.676268 5.095393 5.453634 44 H 2.639226 1.086291 2.183262 2.663870 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213120 46 H 6.183681 4.175040 2.772091 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015031 2.496365 3.708427 1.398899 22 C 5.964676 4.392366 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791361 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761308 2.479090 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534336 7.363078 28 C 6.071575 8.466911 7.874888 11.877211 8.739277 29 C 6.522922 8.911651 8.507853 12.898830 9.517896 30 C 5.829170 8.135098 7.910539 12.682274 9.047106 31 C 4.500107 6.782042 6.560219 11.426410 7.714703 32 H 7.059232 8.501413 7.732749 10.104685 8.038710 33 H 5.474133 7.182637 7.017619 11.440372 8.010761 34 H 2.470338 4.214160 3.203511 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718476 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667539 3.396652 39 H 6.157532 5.876056 4.619404 2.667717 3.397226 40 H 3.756319 4.032652 2.677034 4.580277 2.144399 41 H 4.847957 7.102638 6.268695 9.801415 6.920519 42 H 7.580115 9.971413 9.579861 13.921147 10.586349 43 H 6.474606 8.684669 8.601622 13.555057 9.809002 44 H 3.044618 4.662568 4.599606 9.535391 5.744019 45 H 2.631774 3.929869 3.455216 7.854316 4.314538 46 H 2.745161 4.782387 4.140482 8.473147 5.014412 47 H 2.699090 4.526489 4.395804 9.382247 5.560880 48 H 3.427878 5.713609 5.374976 10.150569 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015545 9.053879 8.999571 7.885030 6.674431 27 C 8.706660 9.618991 9.369387 8.139034 7.046750 28 C 10.083647 11.000475 10.732933 9.484238 8.412841 29 C 10.820411 11.833992 11.694231 10.505091 9.356401 30 C 10.279643 11.387081 11.407665 10.316495 9.085665 31 C 8.923657 10.050482 10.126486 9.084956 7.825981 32 H 8.966047 9.529723 9.243943 8.345801 7.704979 33 H 8.978222 10.028550 10.214707 9.380337 8.252586 34 H 5.149257 6.027636 5.844140 4.703365 3.517857 35 H 6.802476 8.064208 8.377841 7.511493 6.139662 36 H 2.909833 4.235137 5.267317 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087105 8.705370 7.418599 6.423738 42 H 11.894971 12.899891 12.734365 11.525816 10.396842 43 H 10.990522 12.148170 12.253520 11.212310 9.951646 44 H 6.707994 7.877721 8.206633 7.445478 6.197649 45 H 5.310527 6.356028 6.568120 5.796637 4.630868 46 H 6.362730 7.338469 7.212651 6.061763 4.842055 47 H 6.749209 7.894672 8.044761 7.085179 5.784599 48 H 7.780700 8.868334 8.852767 7.736758 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137633 5.712850 6.259586 6.255158 33 H 3.393918 4.307527 4.737177 4.448538 3.558017 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234997 8.256596 9.528859 9.938522 9.113537 37 H 8.326275 9.154272 10.513629 11.135783 10.472819 38 H 10.034513 10.646454 12.028847 12.830303 12.335253 39 H 8.101008 8.172754 9.469642 10.584631 10.536080 40 H 5.845596 6.097631 7.445837 8.444677 8.270151 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124755 5.451764 46 H 3.360040 3.611724 4.716613 5.485249 5.324344 47 H 3.995951 4.611064 5.522610 5.912993 5.448141 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717577 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388305 5.246269 0.000000 35 H 2.804266 7.004582 4.399254 3.488745 0.000000 36 H 7.763677 9.348842 8.016704 5.250536 5.199777 37 H 9.098745 9.414934 9.050827 5.696823 6.828837 38 H 10.984107 10.351095 10.832948 7.057653 8.936632 39 H 9.377300 8.349998 9.752792 4.963887 8.038057 40 H 7.067223 7.169635 7.724625 2.690960 5.585009 41 H 3.358322 5.064635 5.006815 3.154353 4.414025 42 H 3.376736 6.943164 5.222307 6.904330 5.947167 43 H 2.129381 6.933874 3.785085 6.532442 4.530476 44 H 2.971964 5.153378 2.541285 3.533723 2.451193 45 H 4.130997 4.682288 3.705190 2.395453 3.255563 46 H 4.353276 7.438487 6.391982 2.552904 3.054030 47 H 4.500951 8.579680 6.691645 3.837274 2.508573 48 H 3.199568 7.595258 5.774941 3.652596 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844817 10.138265 7.348348 5.422620 42 H 10.993726 12.213786 13.900976 11.566644 9.466197 43 H 9.610350 11.099134 13.062665 11.485648 9.182377 44 H 5.522584 6.719520 8.685170 7.983054 5.777121 45 H 4.826492 5.503203 7.206633 6.318408 4.272158 46 H 5.800005 6.802139 8.358520 6.287369 3.970886 47 H 5.429660 6.936597 8.818325 7.499818 5.133160 48 H 6.718196 8.072398 9.857019 7.990549 5.625155 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657638 6.246476 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371496 6.436914 6.187924 4.651640 4.331922 47 H 4.720203 6.816433 6.074742 4.766716 4.906406 48 H 3.315799 5.104001 4.705287 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494966932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096445968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000019 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2407 2173. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000120 0.000005745 0.000002171 2 9 0.000002853 0.000004366 0.000002034 3 9 -0.000002791 -0.000002407 -0.000001263 4 8 -0.000001145 -0.000001315 -0.000000529 5 7 0.000004787 -0.000001074 0.000000004 6 7 0.000004802 -0.000003838 -0.000000792 7 7 0.000007066 -0.000003136 -0.000000274 8 7 -0.000001490 0.000001238 0.000000418 9 7 -0.000003667 -0.000007464 -0.000003353 10 6 0.000006272 -0.000004885 -0.000001022 11 6 0.000006449 -0.000000752 0.000000284 12 6 0.000003092 0.000000469 0.000000585 13 6 0.000000417 0.000000836 0.000000317 14 6 -0.000001121 0.000003187 0.000001149 15 6 -0.000004061 0.000003386 0.000000848 16 6 -0.000001033 0.000003119 0.000001068 17 6 -0.000000164 0.000004044 0.000001531 18 6 -0.000001075 0.000001654 0.000000517 19 6 -0.000003148 -0.000005951 -0.000002592 20 6 -0.000001655 -0.000000190 -0.000000282 21 6 -0.000000816 -0.000000053 -0.000000167 22 6 -0.000001384 -0.000001830 -0.000000936 23 6 -0.000002751 -0.000003947 -0.000001892 24 6 -0.000003533 -0.000004218 -0.000002114 25 6 -0.000002897 -0.000002391 -0.000001217 26 6 0.000000178 0.000000860 0.000000295 27 6 -0.000001275 -0.000000864 -0.000000480 28 6 -0.000001363 -0.000000768 -0.000000447 29 6 -0.000000058 0.000001037 0.000000372 30 6 0.000001378 0.000002735 0.000001213 31 6 0.000001494 0.000002574 0.000001158 32 1 0.000006647 -0.000006695 -0.000001775 33 1 0.000006963 0.000000828 0.000001213 34 1 -0.000001311 -0.000001138 -0.000000702 35 1 -0.000000138 0.000004778 0.000001835 36 1 0.000000140 0.000004863 0.000001921 37 1 0.000000158 0.000001623 0.000000640 38 1 -0.000000768 -0.000001695 -0.000000748 39 1 -0.000004445 -0.000005877 -0.000002795 40 1 -0.000003536 -0.000002548 -0.000001403 41 1 -0.000002319 -0.000002241 -0.000001152 42 1 -0.000000184 0.000001047 0.000000392 43 1 0.000002409 0.000004174 0.000001907 44 1 0.000004071 0.000002341 0.000001401 45 1 0.000003175 0.000000052 0.000000414 46 1 -0.000005084 0.000001778 0.000000062 47 1 -0.000005019 0.000005049 0.000001342 48 1 -0.000004242 0.000003498 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= -9.09D-12 DEPred=-2.45D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00235 0.00285 0.00350 0.00701 Eigenvalues --- 0.00842 0.01134 0.01360 0.01690 0.01751 Eigenvalues --- 0.01828 0.01890 0.01958 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02241 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02298 0.02312 0.02317 0.02326 0.02549 Eigenvalues --- 0.02604 0.02680 0.03833 0.04539 0.04734 Eigenvalues --- 0.04859 0.04991 0.05379 0.05464 0.05598 Eigenvalues --- 0.05697 0.05951 0.05994 0.06547 0.06983 Eigenvalues --- 0.07576 0.08311 0.08515 0.09611 0.12748 Eigenvalues --- 0.14885 0.15553 0.15791 0.15897 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16020 0.16082 0.16161 0.16474 0.17128 Eigenvalues --- 0.19199 0.19492 0.20680 0.22057 0.22276 Eigenvalues --- 0.22814 0.22926 0.23101 0.23637 0.24047 Eigenvalues --- 0.24263 0.24651 0.24954 0.25000 0.25160 Eigenvalues --- 0.25244 0.25759 0.25944 0.26386 0.26440 Eigenvalues --- 0.29537 0.30032 0.30505 0.31354 0.32528 Eigenvalues --- 0.33687 0.34187 0.34828 0.34948 0.34998 Eigenvalues --- 0.35063 0.35120 0.35358 0.35844 0.35949 Eigenvalues --- 0.35989 0.36001 0.36038 0.36081 0.36192 Eigenvalues --- 0.36418 0.36490 0.36636 0.37182 0.38548 Eigenvalues --- 0.39152 0.40289 0.41376 0.42385 0.42923 Eigenvalues --- 0.43127 0.43745 0.46095 0.46248 0.46863 Eigenvalues --- 0.47073 0.47369 0.47624 0.48002 0.48305 Eigenvalues --- 0.48842 0.49483 0.50553 0.52242 0.52792 Eigenvalues --- 0.53511 0.53844 0.54554 0.55860 0.60195 Eigenvalues --- 0.63680 0.67522 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.33687693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05189345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 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-0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.559187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103222 6.706994 2 9 0 -1.697901 11.030884 3.033313 3 9 0 2.321197 9.169588 -0.074191 4 8 0 1.177297 8.315290 4.492410 5 7 0 1.079624 11.286692 4.980748 6 7 0 2.365464 11.070331 5.325344 7 7 0 2.158480 13.025128 4.211851 8 7 0 -0.480521 7.326296 6.511772 9 7 0 3.577072 4.015014 12.028559 10 6 0 2.968274 12.140129 4.843955 11 6 0 0.977164 12.448418 4.315629 12 6 0 0.046911 10.313809 5.240874 13 6 0 0.063481 9.133607 4.239532 14 6 0 -1.258143 8.319278 4.395897 15 6 0 -1.262536 7.089605 3.487105 16 6 0 -1.427917 7.895397 5.824339 17 6 0 -2.170521 7.374881 8.072312 18 6 0 -0.877207 7.027842 7.795479 19 6 0 2.820738 4.525151 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209378 6.270700 10.078585 22 6 0 0.686361 5.659796 10.934060 23 6 0 1.889808 5.153191 10.432539 24 6 0 2.181371 5.264845 9.070365 25 6 0 1.275704 5.875493 8.223204 26 6 0 0.192787 9.629639 2.811921 27 6 0 1.221359 9.171555 1.995046 28 6 0 1.317754 9.627884 0.693665 29 6 0 0.424149 10.533357 0.153402 30 6 0 -0.604212 11.000356 0.960191 31 6 0 -0.697880 10.542417 2.259053 32 1 0 4.028980 12.289478 4.960029 33 1 0 0.037361 12.824343 3.946979 34 1 0 0.991754 7.853989 5.328311 35 1 0 -2.085136 8.975110 4.125324 36 1 0 -2.727345 7.232267 8.982046 37 1 0 -1.127589 6.672462 10.482509 38 1 0 0.464478 5.577881 11.987995 39 1 0 3.110679 4.872324 8.683955 40 1 0 1.494901 5.956706 7.169164 41 1 0 1.937668 8.464640 2.381737 42 1 0 0.534651 10.864791 -0.868132 43 1 0 -1.328734 11.713589 0.596331 44 1 0 -0.907561 10.831520 5.209481 45 1 0 0.199156 9.921055 6.243318 46 1 0 -0.412136 6.452166 3.721680 47 1 0 -2.178082 6.518165 3.627616 48 1 0 -1.197694 7.387431 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849577 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382601 3.401851 5.619257 3.012846 0.000000 6 N 6.202017 4.665393 5.724488 3.113803 1.348681 7 N 7.487674 4.498626 5.767306 4.819130 2.185702 8 N 2.551100 5.225482 7.390688 2.793617 4.523586 9 N 9.328366 12.568302 13.214515 9.002491 10.430061 10 C 7.364407 5.126600 5.781953 4.237991 2.077032 11 C 6.296967 3.287812 5.641602 4.141745 1.342568 12 C 3.966828 2.903771 5.893346 2.414963 1.442451 13 C 3.993445 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752980 3.991134 5.463726 2.909592 5.033113 16 C 1.731159 4.206423 7.104371 2.955924 4.301197 17 C 1.711866 6.243495 9.474282 4.990787 5.951762 18 C 2.538383 6.275038 8.760626 4.097411 5.467147 19 C 8.171579 11.458473 12.308107 7.974153 9.425916 20 C 3.975438 7.546965 9.488406 4.770952 6.242647 21 C 4.688189 8.631970 10.857542 6.108074 7.267024 22 C 6.059615 9.846577 11.669315 6.984807 8.201130 23 C 6.749028 10.107793 11.256506 6.766955 8.246105 24 C 6.283987 9.205538 9.944318 5.592052 7.362163 25 C 4.971897 7.896540 8.988375 4.458825 6.311343 26 C 5.204120 2.363726 3.615442 2.349641 2.869864 27 C 6.352220 3.613472 2.343372 2.640446 3.661736 28 C 7.503064 4.066513 1.344075 4.021578 4.602980 29 C 7.740949 3.611719 2.347437 4.930928 4.929547 30 C 6.833861 2.344125 3.602732 4.781205 4.368315 31 C 5.531236 1.355772 4.055061 3.669369 3.334830 32 H 8.283912 6.171990 6.163896 4.913749 3.115238 33 H 6.208860 2.657521 5.894316 4.682789 2.125879 34 H 4.138690 4.753306 5.717101 0.972602 3.451372 35 H 2.844896 2.359797 6.090117 3.348669 4.011343 36 H 2.442362 7.132788 10.547816 6.047810 6.851406 37 H 4.410463 8.649370 11.383044 6.625154 7.512142 38 H 6.753030 10.705020 12.721797 8.011574 9.059274 39 H 7.106785 9.642616 9.787486 5.758562 7.680042 40 H 4.915181 7.283304 7.966905 3.581732 5.776709 41 H 6.501270 4.497501 2.583724 2.248423 3.931294 42 H 8.764895 4.498128 2.587625 5.970625 5.889347 43 H 7.269935 2.557587 4.499282 5.745264 5.020512 44 H 3.696793 2.323809 6.411247 3.345480 2.051440 45 H 3.624955 3.890331 6.706615 2.569226 2.057735 46 H 4.223792 4.805382 5.409633 2.567401 5.213755 47 H 3.538344 4.576942 6.401322 3.903344 5.931481 48 H 4.648446 3.724842 4.678735 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688098 0.000000 9 N 9.807068 12.012306 7.606812 0.000000 10 C 1.318932 1.355930 6.152137 10.863087 0.000000 11 C 2.201369 1.318663 5.760558 11.720542 2.082952 12 C 2.440317 3.587320 3.289164 9.910071 3.468047 13 C 3.198283 4.419698 2.953877 9.960635 4.224017 14 C 4.643564 5.818266 2.463257 10.008172 5.715090 15 C 5.691018 6.889052 3.133079 10.287436 6.726707 16 C 4.971815 6.463475 1.301537 8.865643 6.189135 17 C 6.463539 8.097450 2.300814 7.744380 7.716028 18 C 5.740923 7.617429 1.376349 6.843734 7.045189 19 C 8.882523 11.095727 6.465056 1.159414 9.992936 20 C 6.220573 8.289061 2.455743 5.377781 7.515902 21 C 7.229078 9.254600 3.729605 4.819514 8.482276 22 C 7.971886 10.079849 4.867799 3.501348 9.181025 23 C 7.830851 10.036760 5.070824 2.586423 9.011806 24 C 6.911059 9.155745 4.228669 3.501567 8.108716 25 C 6.047439 8.245456 2.849238 4.820622 7.316405 26 C 3.621245 4.165706 4.409947 11.310341 4.258527 27 C 4.000651 4.543396 5.167417 11.524352 4.469947 28 C 4.962942 4.962430 6.510105 12.848683 5.124499 29 C 5.550318 5.068317 7.178617 13.908598 5.572753 30 C 5.280003 4.722865 6.658384 13.739975 5.398644 31 C 4.366338 4.258646 5.336319 12.503018 4.761836 32 H 2.094531 2.144697 6.883072 10.891973 1.077440 33 H 3.224362 2.147002 6.088915 12.467789 3.140536 34 H 3.497419 5.417417 1.961284 8.143398 4.744704 35 H 5.063382 5.866721 3.314893 10.914407 6.005891 36 H 7.351116 8.954513 3.340556 7.705688 8.582015 37 H 7.624894 9.511875 4.075898 5.620154 8.858033 38 H 8.841475 10.899521 5.825719 3.483165 10.018453 39 H 7.088787 9.347439 4.861797 3.484090 8.221123 40 H 5.505153 7.690815 2.492034 5.631991 6.768466 41 H 3.954422 4.918956 4.919416 10.749325 4.542453 42 H 6.461677 5.754138 8.247091 14.916448 6.338529 43 H 6.035266 5.191606 7.413518 14.629792 6.057105 44 H 3.283770 3.899716 3.763632 10.633744 4.107086 45 H 2.618473 4.195365 2.695701 8.930881 3.814514 46 H 5.622654 7.074755 2.924618 9.531932 6.711154 47 H 6.651939 7.841407 3.442840 10.486344 7.718220 48 H 5.879859 6.795545 4.132800 11.228141 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529057 0.000000 16 C 5.365689 2.892104 2.503806 1.499649 2.477764 17 C 7.054173 4.644496 4.772220 3.903889 4.682941 18 C 6.703036 4.263517 4.238384 3.656511 4.326012 19 C 10.730366 8.835946 8.881156 8.881419 9.192110 20 C 7.544422 5.242684 5.249810 4.912711 5.438184 21 C 8.531339 6.309981 6.508857 6.131029 6.725128 22 C 9.485441 7.381131 7.567830 7.321306 7.829412 23 C 9.563987 7.548618 7.585020 7.508312 7.869309 24 C 8.698353 6.686774 6.541385 6.558236 6.809040 25 C 7.652556 5.486609 5.287196 5.200072 5.508845 26 C 3.289666 2.527683 1.516853 2.516192 3.004265 27 C 4.022756 3.635859 2.525835 3.555052 3.567981 28 C 4.603263 4.771020 3.793505 4.696191 4.572096 29 C 4.614913 5.106161 4.334264 5.072575 5.081133 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118967 6.635842 7.563619 33 H 1.077243 2.824365 3.702405 4.709084 5.898173 34 H 4.704733 2.636491 1.919519 2.479501 3.009343 35 H 4.634411 2.753578 2.157480 1.089607 2.153863 36 H 7.918780 5.584691 5.821962 4.936893 5.688620 37 H 8.707586 6.489499 6.815471 6.306813 7.009129 38 H 10.311757 8.253910 8.534792 8.253644 8.805284 39 H 9.001742 7.131005 6.869996 7.025349 7.144830 40 H 7.110066 4.979892 4.552407 4.566400 4.737560 41 H 4.531335 3.894746 2.722406 3.780367 3.654294 42 H 5.438297 6.153164 5.413616 6.115861 6.037384 43 H 4.437377 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272438 1.087350 2.157230 2.846467 4.213118 46 H 6.183685 4.175039 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818383 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714136 3.015034 2.496364 3.708427 1.398899 22 C 5.964673 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791359 24 C 5.521181 4.938352 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734809 27 C 4.828119 7.187910 6.530276 10.534334 7.363075 28 C 6.071576 8.466907 7.874886 11.877208 8.739274 29 C 6.522922 8.911645 8.507850 12.898830 9.517893 30 C 5.829168 8.135088 7.910534 12.682277 9.047104 31 C 4.500104 6.782030 6.560214 11.426414 7.714701 32 H 7.059229 8.501375 7.732739 10.104723 8.038713 33 H 5.474124 7.182600 7.017607 11.440398 8.010761 34 H 2.470337 4.214151 3.203506 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598731 2.934296 37 H 4.825382 2.718483 2.721969 4.570561 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032644 2.677032 4.580278 2.144398 41 H 4.847959 7.102635 6.268692 9.801410 6.920516 42 H 7.580115 9.971407 9.579858 13.921146 10.586347 43 H 6.474604 8.684657 8.601617 13.555062 9.809000 44 H 3.044609 4.662534 4.599595 9.535408 5.744018 45 H 2.631767 3.929833 3.455205 7.854337 4.314539 46 H 2.745159 4.782397 4.140474 8.473115 5.014394 47 H 2.699094 4.526516 4.395808 9.382224 5.560874 48 H 3.427879 5.713621 5.374972 10.150543 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015523 9.053862 8.999572 7.885050 6.674452 27 C 8.706639 9.618973 9.369384 8.139050 7.046768 28 C 10.083627 11.000457 10.732930 9.484252 8.412857 29 C 10.820391 11.833974 11.694230 10.505107 9.356418 30 C 10.279623 11.387064 11.407667 10.316515 9.085685 31 C 8.923636 10.050466 10.126489 9.084978 7.826003 32 H 8.965990 9.529681 9.243971 8.345896 7.705066 33 H 8.978179 10.028521 10.214726 9.380398 8.252643 34 H 5.149235 6.027617 5.844139 4.703384 3.517881 35 H 6.802471 8.064204 8.377841 7.511496 6.139666 36 H 2.909839 4.235140 5.267313 5.289049 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705366 7.418613 6.423754 42 H 11.894951 12.899873 12.734363 11.525832 10.396858 43 H 10.990502 12.148154 12.253523 11.212331 9.951666 44 H 6.707959 7.877698 8.206646 7.445522 6.197692 45 H 5.310486 6.356001 6.568135 5.796693 4.630926 46 H 6.362725 7.338458 7.212622 6.061719 4.842011 47 H 6.749225 7.894679 8.044742 7.085136 5.784557 48 H 7.780697 8.868326 8.852745 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138628 5.137636 5.712853 6.259588 6.255158 33 H 3.393914 4.307524 4.737173 4.448534 3.558012 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234985 8.256590 9.528854 9.938515 9.113526 37 H 8.326236 9.154237 10.513595 11.135747 10.472780 38 H 10.034486 10.646427 12.028819 12.830276 12.335226 39 H 8.101044 8.172785 9.469671 10.584663 10.536115 40 H 5.845640 6.097670 7.445872 8.444713 8.270189 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433336 5.668850 6.124755 5.451763 46 H 3.360048 3.611737 4.716628 5.485262 5.324354 47 H 3.995953 4.611069 5.522615 5.912997 5.448143 48 H 2.664146 3.038881 3.795292 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717578 0.000000 33 H 2.932040 4.152755 0.000000 34 H 4.416204 5.388314 5.246271 0.000000 35 H 2.804264 7.004583 4.399250 3.488745 0.000000 36 H 7.763663 9.348793 8.016659 5.250526 5.199778 37 H 9.098705 9.414821 9.050740 5.696787 6.828827 38 H 10.984080 10.351015 10.832893 7.057626 8.936627 39 H 9.377337 8.350154 9.752889 4.963922 8.038064 40 H 7.067265 7.169786 7.724722 2.691019 5.585015 41 H 3.358322 5.064639 5.006812 3.154353 4.414026 42 H 3.376736 6.943165 5.222303 6.904330 5.947166 43 H 2.129381 6.933874 3.785080 6.532442 4.530475 44 H 2.971964 5.153378 2.541285 3.533725 2.451191 45 H 4.130997 4.682287 3.705190 2.395456 3.255565 46 H 4.353284 7.438496 6.391983 2.552896 3.054031 47 H 4.500952 8.579685 6.691641 3.837271 2.508571 48 H 3.199574 7.595261 5.774940 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686198 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768748 4.285792 4.942309 2.466012 0.000000 41 H 8.175889 8.844784 10.138238 7.348376 5.422659 42 H 10.993720 12.213751 13.900948 11.566674 9.466230 43 H 9.610337 11.099095 13.062639 11.485685 9.182415 44 H 5.522544 6.719449 8.685130 7.983123 5.777196 45 H 4.826450 5.503121 7.206585 6.318493 4.272260 46 H 5.800017 6.802147 8.358516 6.287312 3.970821 47 H 5.429692 6.936635 8.818345 7.499757 5.133089 48 H 6.718212 8.072406 9.857017 7.990505 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715568 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371509 6.436928 6.187934 4.651638 4.331919 47 H 4.720209 6.816437 6.074743 4.766713 4.906405 48 H 3.315798 5.104009 4.705295 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499100940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100579881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000117 0.000005641 0.000002282 2 9 0.000002950 0.000004266 0.000001990 3 9 -0.000002702 -0.000002464 -0.000001306 4 8 -0.000000849 -0.000001333 -0.000000747 5 7 0.000004739 -0.000001434 0.000000249 6 7 0.000004465 -0.000003681 -0.000000973 7 7 0.000007792 -0.000003058 -0.000000267 8 7 -0.000001466 0.000001315 0.000000172 9 7 -0.000003652 -0.000007466 -0.000003339 10 6 0.000006136 -0.000004497 -0.000001125 11 6 0.000006436 -0.000001234 0.000000432 12 6 0.000003209 0.000000691 0.000000628 13 6 -0.000000078 0.000000746 0.000000322 14 6 -0.000001018 0.000003294 0.000001043 15 6 -0.000004119 0.000003415 0.000000808 16 6 -0.000000827 0.000003166 0.000001231 17 6 -0.000000389 0.000004063 0.000001546 18 6 -0.000001103 0.000001768 0.000000519 19 6 -0.000003241 -0.000005862 -0.000002698 20 6 -0.000001615 -0.000000289 -0.000000302 21 6 -0.000000926 -0.000000021 -0.000000042 22 6 -0.000001434 -0.000001907 -0.000000868 23 6 -0.000002594 -0.000004054 -0.000001841 24 6 -0.000003389 -0.000004211 -0.000002022 25 6 -0.000002908 -0.000002332 -0.000001332 26 6 0.000000180 0.000000807 0.000000400 27 6 -0.000001242 -0.000000908 -0.000000466 28 6 -0.000001439 -0.000000678 -0.000000472 29 6 -0.000000018 0.000000987 0.000000379 30 6 0.000001332 0.000002760 0.000001285 31 6 0.000001341 0.000002714 0.000001145 32 1 0.000006562 -0.000006743 -0.000001804 33 1 0.000006799 0.000001010 0.000001173 34 1 -0.000001406 -0.000001265 -0.000000540 35 1 -0.000000094 0.000004755 0.000001820 36 1 0.000000118 0.000004890 0.000001883 37 1 0.000000175 0.000001515 0.000000624 38 1 -0.000000809 -0.000001715 -0.000000744 39 1 -0.000004437 -0.000005834 -0.000002814 40 1 -0.000003499 -0.000002515 -0.000001400 41 1 -0.000002310 -0.000002285 -0.000001154 42 1 -0.000000194 0.000001053 0.000000377 43 1 0.000002437 0.000004160 0.000001903 44 1 0.000004101 0.000002374 0.000001423 45 1 0.000003146 0.000000068 0.000000383 46 1 -0.000005031 0.000001759 0.000000081 47 1 -0.000004993 0.000005070 0.000001347 48 1 -0.000004254 0.000003498 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007792 RMS 0.000002803 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 0.000000059 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 DE= -1.46D-11 DEPred=-2.56D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00231 0.00314 0.00361 0.00695 Eigenvalues --- 0.00846 0.01139 0.01369 0.01690 0.01752 Eigenvalues --- 0.01826 0.01892 0.01959 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02243 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02298 0.02312 0.02317 0.02326 0.02562 Eigenvalues --- 0.02610 0.02682 0.03848 0.04542 0.04738 Eigenvalues --- 0.04860 0.04979 0.05372 0.05466 0.05600 Eigenvalues --- 0.05697 0.05957 0.05981 0.06559 0.06999 Eigenvalues --- 0.07595 0.08336 0.08516 0.09613 0.12761 Eigenvalues --- 0.14957 0.15547 0.15820 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16083 0.16162 0.16497 0.17126 Eigenvalues --- 0.19187 0.19508 0.20674 0.22057 0.22253 Eigenvalues --- 0.22839 0.22899 0.23107 0.23636 0.24037 Eigenvalues --- 0.24248 0.24641 0.24956 0.25001 0.25143 Eigenvalues --- 0.25240 0.25754 0.25971 0.26423 0.26442 Eigenvalues --- 0.29567 0.30043 0.30509 0.31351 0.32548 Eigenvalues --- 0.33704 0.34183 0.34826 0.34950 0.35002 Eigenvalues --- 0.35067 0.35124 0.35364 0.35846 0.35949 Eigenvalues --- 0.35989 0.36001 0.36037 0.36085 0.36197 Eigenvalues --- 0.36419 0.36490 0.36627 0.37183 0.38526 Eigenvalues --- 0.39152 0.40319 0.41377 0.42384 0.42923 Eigenvalues --- 0.43148 0.43763 0.46095 0.46247 0.46875 Eigenvalues --- 0.47121 0.47378 0.47624 0.48000 0.48311 Eigenvalues --- 0.48840 0.49528 0.50567 0.52248 0.52779 Eigenvalues --- 0.53533 0.53847 0.54583 0.55816 0.60173 Eigenvalues --- 0.63669 0.67451 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.86942255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73257175D-03 Quartic linear search produced a step of -0.31748. Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 -0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 0.00000 -0.00000 0.00000 -0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 0.00000 2.09496 A59 2.09446 0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 0.00000 -0.00000 2.12061 A78 2.07783 0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 0.00000 -0.00000 0.00000 -0.00000 -3.12098 D5 1.24383 0.00000 -0.00000 0.00000 0.00000 1.24383 D6 -0.85098 -0.00000 -0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 0.00000 -0.00000 0.00000 0.00000 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 -0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 0.00000 0.00000 -0.00000 -0.00000 -1.34737 D15 2.79723 0.00000 0.00000 -0.00001 -0.00000 2.79722 D16 0.75026 -0.00000 0.00000 -0.00001 -0.00000 0.75025 D17 1.70801 0.00000 0.00000 -0.00001 -0.00000 1.70801 D18 -0.43058 -0.00000 0.00000 -0.00001 -0.00001 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00001 -0.00001 -2.47756 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 -0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 -0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 0.00000 -3.13868 D28 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0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000013 0.000004 NO Predicted change in Energy=-1.362034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103218 6.706995 2 9 0 -1.697900 11.030889 3.033314 3 9 0 2.321189 9.169579 -0.074194 4 8 0 1.177295 8.315292 4.492410 5 7 0 1.079630 11.286692 4.980748 6 7 0 2.365467 11.070328 5.325348 7 7 0 2.158494 13.025121 4.211846 8 7 0 -0.480522 7.326300 6.511775 9 7 0 3.577076 4.015022 12.028560 10 6 0 2.968282 12.140122 4.843957 11 6 0 0.977175 12.448415 4.315623 12 6 0 0.046913 10.313812 5.240873 13 6 0 0.063479 9.133610 4.239533 14 6 0 -1.258144 8.319282 4.395899 15 6 0 -1.262539 7.089609 3.487108 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820741 4.525156 11.313046 20 6 0 0.069094 6.385299 8.712482 21 6 0 -0.209388 6.270680 10.078582 22 6 0 0.686352 5.659777 10.934057 23 6 0 1.889810 5.153195 10.432540 24 6 0 2.181381 5.264868 9.070369 25 6 0 1.275713 5.875513 8.223208 26 6 0 0.192785 9.629639 2.811921 27 6 0 1.221354 9.171552 1.995045 28 6 0 1.317747 9.627879 0.693663 29 6 0 0.424144 10.533353 0.153400 30 6 0 -0.604214 11.000356 0.960190 31 6 0 -0.697882 10.542419 2.259053 32 1 0 4.028989 12.289468 4.960034 33 1 0 0.037375 12.824343 3.946970 34 1 0 0.991751 7.853991 5.328310 35 1 0 -2.085138 8.975114 4.125326 36 1 0 -2.727350 7.232257 8.982044 37 1 0 -1.127608 6.672424 10.482504 38 1 0 0.464461 5.577847 11.987990 39 1 0 3.110698 4.872364 8.683961 40 1 0 1.494918 5.956742 7.169171 41 1 0 1.937662 8.464636 2.381736 42 1 0 0.534645 10.864784 -0.868135 43 1 0 -1.328735 11.713590 0.596330 44 1 0 -0.907557 10.831528 5.209480 45 1 0 0.199156 9.921059 6.243318 46 1 0 -0.412139 6.452170 3.721684 47 1 0 -2.178085 6.518170 3.627619 48 1 0 -1.197696 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382609 3.401853 5.619259 3.012844 0.000000 6 N 6.202022 4.665397 5.724497 3.113802 1.348681 7 N 7.487685 4.498630 5.767306 4.819124 2.185702 8 N 2.551100 5.225483 7.390686 2.793617 4.523584 9 N 9.328367 12.568302 13.214513 9.002490 10.430056 10 C 7.364415 5.126605 5.781960 4.237988 2.077032 11 C 6.296979 3.287814 5.641599 4.141739 1.342568 12 C 3.966836 2.903771 5.893348 2.414963 1.442451 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437354 3.822664 15 C 3.752977 3.991135 5.463721 2.909591 5.033112 16 C 1.731160 4.206425 7.104369 2.955924 4.301198 17 C 1.711866 6.243501 9.474281 4.990789 5.951771 18 C 2.538383 6.275041 8.760625 4.097412 5.467151 19 C 8.171579 11.458474 12.308105 7.974153 9.425912 20 C 3.975438 7.546967 9.488405 4.770953 6.242649 21 C 4.688189 8.631979 10.857546 6.108080 7.267039 22 C 6.059615 9.846585 11.669318 6.984812 8.201142 23 C 6.749029 10.107794 11.256504 6.766955 8.246103 24 C 6.283988 9.205534 9.944312 5.592046 7.362147 25 C 4.971898 7.896536 8.988369 4.458819 6.311327 26 C 5.204123 2.363726 3.615442 2.349641 2.869865 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503064 4.066513 1.344076 4.021578 4.602983 29 C 7.740950 3.611719 2.347437 4.930927 4.929551 30 C 6.833864 2.344125 3.602732 4.781205 4.368318 31 C 5.531240 1.355772 4.055061 3.669369 3.334833 32 H 8.283918 6.171995 6.163906 4.913746 3.115238 33 H 6.208875 2.657522 5.894308 4.682784 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451370 35 H 2.844897 2.359799 6.090115 3.348669 4.011345 36 H 2.442362 7.132795 10.547816 6.047812 6.851416 37 H 4.410463 8.649386 11.383051 6.625166 7.512169 38 H 6.753030 10.705031 12.721802 8.011582 9.059292 39 H 7.106786 9.642607 9.787475 5.758551 7.680015 40 H 4.915182 7.283294 7.966893 3.581717 5.776680 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970624 5.889350 43 H 7.269939 2.557587 4.499282 5.745263 5.020516 44 H 3.696805 2.323808 6.411247 3.345481 2.051440 45 H 3.624962 3.890330 6.706617 2.569226 2.057735 46 H 4.223787 4.805383 5.409629 2.567401 5.213753 47 H 3.538338 4.576943 6.401316 3.903343 5.931480 48 H 4.648444 3.724844 4.678729 3.271869 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688097 0.000000 9 N 9.807058 12.012297 7.606812 0.000000 10 C 1.318932 1.355930 6.152133 10.863075 0.000000 11 C 2.201369 1.318663 5.760558 11.720537 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198284 4.419696 2.953877 9.960635 4.224017 14 C 4.643564 5.818265 2.463258 10.008173 5.715090 15 C 5.691017 6.889050 3.133079 10.287437 6.726705 16 C 4.971814 6.463477 1.301537 8.865643 6.189135 17 C 6.463544 8.097461 2.300814 7.744381 7.716034 18 C 5.740923 7.617433 1.376349 6.843735 7.045190 19 C 8.882514 11.095720 6.465056 1.159414 9.992926 20 C 6.220570 8.289062 2.455743 5.377781 7.515900 21 C 7.229089 9.254617 3.729606 4.819514 8.482290 22 C 7.971894 10.079862 4.867800 3.501349 9.181034 23 C 7.830844 10.036755 5.070825 2.586423 9.011799 24 C 6.911037 9.155725 4.228669 3.501567 8.108692 25 C 6.047417 8.245437 2.849237 4.820622 7.316382 26 C 3.621250 4.165705 4.409947 11.310340 4.258530 27 C 4.000658 4.543395 5.167416 11.524350 4.469951 28 C 4.962951 4.962431 6.510104 12.848681 5.124506 29 C 5.550327 5.068320 7.178617 13.908596 5.572762 30 C 5.280011 4.722869 6.658384 13.739974 5.398652 31 C 4.366344 4.258649 5.336320 12.503018 4.761842 32 H 2.094531 2.144697 6.883068 10.891957 1.077440 33 H 3.224362 2.147002 6.088917 12.467787 3.140536 34 H 3.497417 5.417414 1.961284 8.143398 4.744701 35 H 5.063384 5.866724 3.314893 10.914407 6.005893 36 H 7.351122 8.954526 3.340556 7.705689 8.582024 37 H 7.624919 9.511907 4.075901 5.620154 8.858061 38 H 8.841491 10.899544 5.825720 3.483165 10.018472 39 H 7.088752 9.347404 4.861796 3.484090 8.221084 40 H 5.505116 7.690780 2.492032 5.631990 6.768427 41 H 3.954428 4.918953 4.919414 10.749323 4.542456 42 H 6.461687 5.754142 8.247091 14.916446 6.338539 43 H 6.035274 5.191612 7.413518 14.629791 6.057113 44 H 3.283769 3.899717 3.763635 10.633745 4.107086 45 H 2.618471 4.195365 2.695701 8.930881 3.814513 46 H 5.622653 7.074751 2.924617 9.531931 6.711151 47 H 6.651939 7.841406 3.442840 10.486345 7.718219 48 H 5.879860 6.795543 4.132800 11.228141 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477763 17 C 7.054185 4.644504 4.772223 3.903889 4.682938 18 C 6.703042 4.263522 4.238386 3.656512 4.326010 19 C 10.730363 8.835946 8.881156 8.881419 9.192110 20 C 7.544425 5.242688 5.249811 4.912712 5.438183 21 C 8.531356 6.309995 6.508865 6.131031 6.725124 22 C 9.485455 7.381143 7.567836 7.321307 7.829409 23 C 9.563986 7.548619 7.585020 7.508313 7.869309 24 C 8.698337 6.686765 6.541380 6.558235 6.809043 25 C 7.652541 5.486600 5.287190 5.200071 5.508847 26 C 3.289663 2.527683 1.516852 2.516192 3.004264 27 C 4.022752 3.635860 2.525835 3.555050 3.567977 28 C 4.603260 4.771021 3.793505 4.696189 4.572092 29 C 4.614911 5.106162 4.334264 5.072574 5.081130 30 C 3.982034 4.384012 3.832055 4.406800 4.702409 31 C 3.266208 3.081921 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118967 6.635842 7.563617 33 H 1.077243 2.824366 3.702403 4.709085 5.898171 34 H 4.704730 2.636492 1.919519 2.479499 3.009341 35 H 4.634414 2.753579 2.157480 1.089607 2.153863 36 H 7.918794 5.584700 5.821966 4.936893 5.688615 37 H 8.707618 6.489522 6.815483 6.306817 7.009124 38 H 10.311779 8.253926 8.534801 8.253646 8.805279 39 H 9.001714 7.130989 6.869986 7.025348 7.144835 40 H 7.110036 4.979871 4.552394 4.566398 4.737567 41 H 4.531330 3.894747 2.722406 3.780365 3.654289 42 H 5.438296 6.153165 5.413616 6.115859 6.037381 43 H 4.437379 5.042179 4.676268 5.095393 5.453639 44 H 2.639228 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087350 2.157230 2.846466 4.213117 46 H 6.183681 4.175039 2.772094 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828118 7.187910 6.530276 10.534333 7.363075 28 C 6.071575 8.466907 7.874886 11.877207 8.739274 29 C 6.522922 8.911647 8.507850 12.898830 9.517894 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500105 6.782034 6.560216 11.426414 7.714703 32 H 7.059227 8.501380 7.732739 10.104709 8.038709 33 H 5.474129 7.182615 7.017615 11.440398 8.010767 34 H 2.470336 4.214153 3.203507 7.088258 3.802758 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268692 9.801409 6.920515 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684661 8.601620 13.555062 9.809002 44 H 3.044614 4.662546 4.599603 9.535410 5.744024 45 H 2.631768 3.929841 3.455210 7.854337 4.314543 46 H 2.745158 4.782391 4.140471 8.473114 5.014392 47 H 2.699093 4.526510 4.395805 9.382225 5.560872 48 H 3.427878 5.713618 5.374971 10.150543 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999572 7.885044 6.674447 27 C 8.706644 9.618977 9.369384 8.139044 7.046762 28 C 10.083631 11.000461 10.732929 9.484246 8.412851 29 C 10.820397 11.833979 11.694230 10.505102 9.356413 30 C 10.279630 11.387070 11.407667 10.316509 9.085680 31 C 8.923644 10.050472 10.126489 9.084973 7.825998 32 H 8.966001 9.529689 9.243960 8.345868 7.705040 33 H 8.978199 10.028537 10.214727 9.380386 8.252632 34 H 5.149241 6.027623 5.844140 4.703379 3.517875 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705365 7.418606 6.423747 42 H 11.894957 12.899878 12.734363 11.525826 10.396852 43 H 10.990510 12.148161 12.253524 11.212326 9.951661 44 H 6.707975 7.877711 8.206649 7.445516 6.197686 45 H 5.310501 6.356014 6.568137 5.796684 4.630916 46 H 6.362719 7.338453 7.212621 6.061721 4.842014 47 H 6.749218 7.894674 8.044742 7.085142 5.784564 48 H 7.780694 8.868324 8.852744 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138632 5.137643 5.712863 6.259599 6.255168 33 H 3.393909 4.307517 4.737166 4.448528 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256591 9.528855 9.938517 9.113530 37 H 8.326248 9.154246 10.513604 11.135758 10.472793 38 H 10.034494 10.646434 12.028826 12.830284 12.335236 39 H 8.101034 8.172775 9.469660 10.584652 10.536105 40 H 5.845628 6.097657 7.445860 8.444701 8.270178 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176230 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360047 3.611734 4.716624 5.485260 5.324354 47 H 3.995951 4.611065 5.522610 5.912993 5.448141 48 H 2.664144 3.038876 3.795287 4.214912 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717585 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388311 5.246269 0.000000 35 H 2.804265 7.004586 4.399253 3.488744 0.000000 36 H 7.763667 9.348800 8.016676 5.250527 5.199778 37 H 9.098718 9.414847 9.050773 5.696797 6.828832 38 H 10.984090 10.351032 10.832918 7.057634 8.936630 39 H 9.377327 8.350109 9.752865 4.963913 8.038061 40 H 7.067254 7.169743 7.724698 2.691003 5.585013 41 H 3.358322 5.064643 5.006805 3.154352 4.414025 42 H 3.376736 6.943178 5.222297 6.904329 5.947165 43 H 2.129381 6.933884 3.785078 6.532442 4.530475 44 H 2.971964 5.153378 2.541287 3.533726 2.451195 45 H 4.130997 4.682286 3.705192 2.395457 3.255564 46 H 4.353284 7.438493 6.391980 2.552892 3.054031 47 H 4.500951 8.579684 6.691641 3.837269 2.508571 48 H 3.199573 7.595260 5.774938 3.652583 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844792 10.138243 7.348366 5.422646 42 H 10.993721 12.213762 13.900956 11.566664 9.466219 43 H 9.610341 11.099109 13.062649 11.485675 9.182405 44 H 5.522557 6.719475 8.685147 7.983109 5.777181 45 H 4.826460 5.503147 7.206603 6.318476 4.272237 46 H 5.800011 6.802139 8.358509 6.287318 3.970829 47 H 5.429686 6.936623 8.818336 7.499767 5.133103 48 H 6.718209 8.072402 9.857013 7.990509 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246476 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187934 4.651640 4.331918 47 H 4.720204 6.816433 6.074742 4.766716 4.906405 48 H 3.315792 5.104005 4.705294 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497069371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098548357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3485 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000005653 0.000002174 2 9 0.000002905 0.000004296 0.000002008 3 9 -0.000002760 -0.000002425 -0.000001265 4 8 -0.000001074 -0.000001339 -0.000000642 5 7 0.000004800 -0.000001160 0.000000046 6 7 0.000004680 -0.000003786 -0.000000843 7 7 0.000007291 -0.000003086 -0.000000311 8 7 -0.000001440 0.000001246 0.000000346 9 7 -0.000003596 -0.000007509 -0.000003275 10 6 0.000006251 -0.000004780 -0.000001044 11 6 0.000006419 -0.000000882 0.000000394 12 6 0.000003123 0.000000561 0.000000607 13 6 0.000000278 0.000000731 0.000000319 14 6 -0.000001123 0.000003184 0.000001099 15 6 -0.000004089 0.000003346 0.000000783 16 6 -0.000000986 0.000003240 0.000001087 17 6 -0.000000173 0.000004072 0.000001535 18 6 -0.000001113 0.000001675 0.000000588 19 6 -0.000003319 -0.000005824 -0.000002782 20 6 -0.000001645 -0.000000211 -0.000000321 21 6 -0.000000862 -0.000000074 -0.000000130 22 6 -0.000001338 -0.000001883 -0.000000895 23 6 -0.000002669 -0.000004006 -0.000001851 24 6 -0.000003449 -0.000004248 -0.000002004 25 6 -0.000002914 -0.000002318 -0.000001228 26 6 0.000000163 0.000000877 0.000000327 27 6 -0.000001303 -0.000000841 -0.000000478 28 6 -0.000001345 -0.000000756 -0.000000461 29 6 -0.000000082 0.000001025 0.000000399 30 6 0.000001359 0.000002748 0.000001228 31 6 0.000001468 0.000002604 0.000001198 32 1 0.000006619 -0.000006719 -0.000001783 33 1 0.000006916 0.000000874 0.000001204 34 1 -0.000001316 -0.000001177 -0.000000614 35 1 -0.000000092 0.000004799 0.000001847 36 1 0.000000122 0.000004885 0.000001903 37 1 0.000000155 0.000001578 0.000000629 38 1 -0.000000783 -0.000001694 -0.000000773 39 1 -0.000004468 -0.000005859 -0.000002805 40 1 -0.000003528 -0.000002543 -0.000001420 41 1 -0.000002306 -0.000002275 -0.000001159 42 1 -0.000000191 0.000001054 0.000000380 43 1 0.000002426 0.000004168 0.000001897 44 1 0.000004102 0.000002347 0.000001406 45 1 0.000003133 0.000000079 0.000000419 46 1 -0.000005075 0.000001782 0.000000059 47 1 -0.000005013 0.000005057 0.000001354 48 1 -0.000004268 0.000003515 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002803 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 0.000000023 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -3.64D-12 DEPred=-1.36D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00234 0.00290 0.00345 0.00699 Eigenvalues --- 0.00844 0.01136 0.01365 0.01690 0.01751 Eigenvalues --- 0.01827 0.01892 0.01959 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02298 0.02312 0.02317 0.02327 0.02553 Eigenvalues --- 0.02608 0.02682 0.03830 0.04540 0.04736 Eigenvalues --- 0.04857 0.04991 0.05380 0.05462 0.05599 Eigenvalues --- 0.05697 0.05956 0.05995 0.06551 0.06992 Eigenvalues --- 0.07579 0.08302 0.08516 0.09611 0.12752 Eigenvalues --- 0.14900 0.15548 0.15801 0.15898 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16020 0.16083 0.16162 0.16481 0.17129 Eigenvalues --- 0.19199 0.19495 0.20714 0.22057 0.22272 Eigenvalues --- 0.22813 0.22925 0.23099 0.23639 0.24049 Eigenvalues --- 0.24271 0.24659 0.24956 0.25000 0.25155 Eigenvalues --- 0.25247 0.25764 0.25954 0.26390 0.26448 Eigenvalues --- 0.29537 0.30031 0.30503 0.31333 0.32528 Eigenvalues --- 0.33683 0.34188 0.34826 0.34947 0.34999 Eigenvalues --- 0.35062 0.35119 0.35359 0.35844 0.35949 Eigenvalues --- 0.35989 0.36000 0.36037 0.36082 0.36191 Eigenvalues --- 0.36420 0.36490 0.36643 0.37191 0.38552 Eigenvalues --- 0.39161 0.40289 0.41361 0.42383 0.42928 Eigenvalues --- 0.43158 0.43753 0.46095 0.46246 0.46862 Eigenvalues --- 0.47078 0.47368 0.47624 0.48001 0.48309 Eigenvalues --- 0.48842 0.49482 0.50565 0.52259 0.52782 Eigenvalues --- 0.53525 0.53851 0.54560 0.55857 0.60194 Eigenvalues --- 0.63672 0.67521 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.85956593D-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= 1.99266533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.788326D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103217 6.706994 2 9 0 -1.697898 11.030888 3.033316 3 9 0 2.321192 9.169581 -0.074194 4 8 0 1.177296 8.315288 4.492409 5 7 0 1.079630 11.286690 4.980747 6 7 0 2.365469 11.070326 5.325340 7 7 0 2.158487 13.025125 4.211848 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577076 4.015024 12.028561 10 6 0 2.968280 12.140123 4.843950 11 6 0 0.977170 12.448417 4.315629 12 6 0 0.046915 10.313809 5.240874 13 6 0 0.063480 9.133607 4.239532 14 6 0 -1.258144 8.319281 4.395898 15 6 0 -1.262541 7.089608 3.487106 16 6 0 -1.427918 7.895398 5.824340 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027840 7.795479 19 6 0 2.820741 4.525158 11.313047 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209387 6.270683 10.078582 22 6 0 0.686353 5.659781 10.934058 23 6 0 1.889810 5.153196 10.432541 24 6 0 2.181380 5.264866 9.070369 25 6 0 1.275712 5.875511 8.223208 26 6 0 0.192786 9.629638 2.811921 27 6 0 1.221356 9.171552 1.995045 28 6 0 1.317750 9.627881 0.693664 29 6 0 0.424147 10.533356 0.153401 30 6 0 -0.604211 11.000358 0.960192 31 6 0 -0.697880 10.542419 2.259054 32 1 0 4.028987 12.289469 4.960022 33 1 0 0.037367 12.824345 3.946983 34 1 0 0.991752 7.853987 5.328309 35 1 0 -2.085137 8.975115 4.125327 36 1 0 -2.727350 7.232259 8.982044 37 1 0 -1.127606 6.672430 10.482504 38 1 0 0.464463 5.577854 11.987991 39 1 0 3.110695 4.872359 8.683962 40 1 0 1.494916 5.956737 7.169171 41 1 0 1.937663 8.464635 2.381735 42 1 0 0.534649 10.864789 -0.868133 43 1 0 -1.328732 11.713592 0.596333 44 1 0 -0.907556 10.831523 5.209483 45 1 0 0.199160 9.921054 6.243318 46 1 0 -0.412141 6.452168 3.721679 47 1 0 -2.178088 6.518170 3.627618 48 1 0 -1.197701 7.387435 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382609 3.401850 5.619257 3.012846 0.000000 6 N 6.202026 4.665392 5.724487 3.113802 1.348681 7 N 7.487683 4.498624 5.767308 4.819130 2.185702 8 N 2.551100 5.225481 7.390687 2.793617 4.523584 9 N 9.328367 12.568299 13.214514 9.002489 10.430055 10 C 7.364416 5.126599 5.781953 4.237991 2.077032 11 C 6.296976 3.287811 5.641604 4.141745 1.342568 12 C 3.966836 2.903771 5.893347 2.414963 1.442451 13 C 3.993448 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789333 2.437355 3.822663 15 C 3.752976 3.991133 5.463725 2.909593 5.033113 16 C 1.731159 4.206424 7.104370 2.955924 4.301198 17 C 1.711866 6.243499 9.474282 4.990789 5.951770 18 C 2.538383 6.275039 8.760626 4.097412 5.467150 19 C 8.171579 11.458471 12.308106 7.974152 9.425911 20 C 3.975438 7.546965 9.488405 4.770952 6.242648 21 C 4.688189 8.631975 10.857546 6.108079 7.267036 22 C 6.059615 9.846581 11.669318 6.984811 8.201139 23 C 6.749029 10.107791 11.256505 6.766954 8.246102 24 C 6.283987 9.205532 9.944314 5.592046 7.362148 25 C 4.971897 7.896534 8.988371 4.458819 6.311328 26 C 5.204123 2.363726 3.615442 2.349642 2.869864 27 C 6.352221 3.613472 2.343372 2.640446 3.661737 28 C 7.503065 4.066513 1.344076 4.021578 4.602981 29 C 7.740950 3.611719 2.347437 4.930927 4.929547 30 C 6.833864 2.344125 3.602732 4.781205 4.368314 31 C 5.531240 1.355772 4.055061 3.669369 3.334830 32 H 8.283921 6.171988 6.163894 4.913749 3.115238 33 H 6.208868 2.657521 5.894320 4.682790 2.125880 34 H 4.138691 4.753305 5.717101 0.972602 3.451373 35 H 2.844896 2.359798 6.090117 3.348669 4.011343 36 H 2.442362 7.132792 10.547817 6.047812 6.851415 37 H 4.410463 8.649381 11.383051 6.625164 7.512165 38 H 6.753030 10.705027 12.721802 8.011581 9.059288 39 H 7.106786 9.642606 9.787478 5.758551 7.680017 40 H 4.915182 7.283294 7.966896 3.581718 5.776683 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970625 5.889347 43 H 7.269939 2.557587 4.499282 5.745264 5.020512 44 H 3.696801 2.323810 6.411248 3.345480 2.051440 45 H 3.624964 3.890331 6.706615 2.569225 2.057735 46 H 4.223788 4.805381 5.409630 2.567401 5.213754 47 H 3.538337 4.576942 6.401321 3.903344 5.931481 48 H 4.648442 3.724842 4.678734 3.271872 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688097 0.000000 9 N 9.807061 12.012298 7.606812 0.000000 10 C 1.318932 1.355930 6.152136 10.863080 0.000000 11 C 2.201369 1.318663 5.760557 11.720535 2.082952 12 C 2.440317 3.587320 3.289163 9.910066 3.468047 13 C 3.198282 4.419698 2.953876 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008173 5.715090 15 C 5.691017 6.889052 3.133080 10.287440 6.726706 16 C 4.971816 6.463476 1.301537 8.865643 6.189137 17 C 6.463547 8.097458 2.300814 7.744380 7.716036 18 C 5.740927 7.617432 1.376349 6.843734 7.045193 19 C 8.882518 11.095721 6.465056 1.159414 9.992931 20 C 6.220574 8.289062 2.455743 5.377781 7.515904 21 C 7.229092 9.254614 3.729606 4.819514 8.482291 22 C 7.971897 10.079859 4.867800 3.501348 9.181036 23 C 7.830848 10.036756 5.070825 2.586423 9.011803 24 C 6.911042 9.155729 4.228669 3.501567 8.108698 25 C 6.047422 8.245440 2.849237 4.820622 7.316388 26 C 3.621244 4.165706 4.409947 11.310339 4.258526 27 C 4.000650 4.543397 5.167416 11.524350 4.469946 28 C 4.962941 4.962431 6.510105 12.848681 5.124498 29 C 5.550317 5.068317 7.178617 13.908596 5.572752 30 C 5.280001 4.722864 6.658384 13.739973 5.398642 31 C 4.366337 4.258645 5.336319 12.503016 4.761835 32 H 2.094531 2.144697 6.883072 10.891966 1.077440 33 H 3.224362 2.147002 6.088914 12.467782 3.140536 34 H 3.497420 5.417418 1.961284 8.143397 4.744705 35 H 5.063382 5.866720 3.314892 10.914406 6.005890 36 H 7.351126 8.954522 3.340556 7.705689 8.582025 37 H 7.624921 9.511901 4.075900 5.620154 8.858061 38 H 8.841493 10.899539 5.825720 3.483165 10.018473 39 H 7.088759 9.347411 4.861796 3.484090 8.221092 40 H 5.505122 7.690786 2.492033 5.631990 6.768435 41 H 3.954422 4.918958 4.919415 10.749324 4.542454 42 H 6.461676 5.754138 8.247091 14.916446 6.338527 43 H 6.035264 5.191605 7.413518 14.629790 6.057103 44 H 3.283770 3.899716 3.763630 10.633739 4.107086 45 H 2.618474 4.195365 2.695699 8.930876 3.814515 46 H 5.622653 7.074754 2.924621 9.531937 6.711153 47 H 6.651939 7.841407 3.442841 10.486348 7.718220 48 H 5.879859 6.795545 4.132802 11.228145 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054180 4.644502 4.772222 3.903889 4.682939 18 C 6.703038 4.263519 4.238385 3.656512 4.326011 19 C 10.730360 8.835942 8.881154 8.881419 9.192113 20 C 7.544422 5.242684 5.249810 4.912712 5.438185 21 C 8.531351 6.309990 6.508863 6.131031 6.725127 22 C 9.485449 7.381138 7.567834 7.321307 7.829412 23 C 9.563983 7.548615 7.585019 7.508313 7.869312 24 C 8.698338 6.686763 6.541379 6.558236 6.809046 25 C 7.652542 5.486597 5.287190 5.200071 5.508850 26 C 3.289667 2.527683 1.516853 2.516192 3.004265 27 C 4.022758 3.635859 2.525835 3.555051 3.567980 28 C 4.603264 4.771021 3.793505 4.696190 4.572094 29 C 4.614913 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118967 6.635842 7.563618 33 H 1.077243 2.824365 3.702407 4.709085 5.898174 34 H 4.704734 2.636491 1.919519 2.479500 3.009343 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918788 5.584698 5.821965 4.936893 5.688617 37 H 8.707609 6.489517 6.815481 6.306816 7.009126 38 H 10.311772 8.253920 8.534798 8.253646 8.805282 39 H 9.001717 7.130987 6.869986 7.025348 7.144838 40 H 7.110040 4.979871 4.552394 4.566398 4.737570 41 H 4.531336 3.894746 2.722406 3.780366 3.654292 42 H 5.438298 6.153164 5.413616 6.115860 6.037382 43 H 4.437376 5.042178 4.676268 5.095393 5.453639 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846467 4.213118 46 H 6.183685 4.175039 2.772094 2.157870 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818383 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828118 7.187911 6.530276 10.534333 7.363075 28 C 6.071576 8.466907 7.874886 11.877207 8.739274 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135090 7.910535 12.682275 9.047105 31 C 4.500105 6.782033 6.560215 11.426413 7.714702 32 H 7.059230 8.501384 7.732743 10.104717 8.038715 33 H 5.474126 7.182607 7.017609 11.440392 8.010761 34 H 2.470337 4.214153 3.203507 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032646 2.677032 4.580277 2.144399 41 H 4.847958 7.102636 6.268692 9.801409 6.920516 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684660 8.601619 13.555060 9.809001 44 H 3.044611 4.662540 4.599597 9.535403 5.744018 45 H 2.631769 3.929841 3.455208 7.854331 4.314539 46 H 2.745159 4.782394 4.140475 8.473120 5.014396 47 H 2.699093 4.526510 4.395806 9.382228 5.560874 48 H 3.427878 5.713619 5.374973 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885044 6.674446 27 C 8.706644 9.618977 9.369384 8.139045 7.046762 28 C 10.083631 11.000461 10.732929 9.484247 8.412852 29 C 10.820396 11.833978 11.694229 10.505102 9.356413 30 C 10.279628 11.387068 11.407666 10.316509 9.085680 31 C 8.923641 10.050470 10.126488 9.084972 7.825998 32 H 8.966006 9.529694 9.243968 8.345877 7.705049 33 H 8.978190 10.028528 10.214722 9.380384 8.252630 34 H 5.149240 6.027621 5.844139 4.703379 3.517874 35 H 6.802473 8.064205 8.377841 7.511495 6.139665 36 H 2.909838 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705365 7.418608 6.423749 42 H 11.894956 12.899877 12.734362 11.525827 10.396853 43 H 10.990507 12.148158 12.253522 11.212326 9.951661 44 H 6.707967 7.877703 8.206642 7.445511 6.197681 45 H 5.310496 6.356008 6.568132 5.796680 4.630912 46 H 6.362724 7.338458 7.212626 6.061726 4.842019 47 H 6.749220 7.894676 8.044745 7.085144 5.784565 48 H 7.780697 8.868327 8.852748 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138626 5.137635 5.712851 6.259585 6.255156 33 H 3.393917 4.307527 4.737177 4.448538 3.558015 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256591 9.528855 9.938516 9.113529 37 H 8.326246 9.154245 10.513603 11.135756 10.472790 38 H 10.034492 10.646432 12.028825 12.830282 12.335233 39 H 8.101035 8.172776 9.469662 10.584654 10.536106 40 H 5.845629 6.097659 7.445863 8.444703 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443756 4.433336 5.668849 6.124755 5.451764 46 H 3.360047 3.611735 4.716625 5.485260 5.324353 47 H 3.995953 4.611068 5.522614 5.912996 5.448143 48 H 2.664146 3.038881 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717577 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416203 5.388315 5.246273 0.000000 35 H 2.804265 7.004583 4.399250 3.488745 0.000000 36 H 7.763666 9.348804 8.016666 5.250528 5.199778 37 H 9.098715 9.414850 9.050761 5.696796 6.828831 38 H 10.984087 10.351037 10.832906 7.057632 8.936628 39 H 9.377327 8.350121 9.752866 4.963913 8.038061 40 H 7.067254 7.169753 7.724700 2.691004 5.585013 41 H 3.358322 5.064638 5.006816 3.154352 4.414026 42 H 3.376736 6.943163 5.222307 6.904330 5.947166 43 H 2.129381 6.933871 3.785082 6.532442 4.530475 44 H 2.971965 5.153378 2.541285 3.533725 2.451192 45 H 4.130997 4.682287 3.705190 2.395456 3.255565 46 H 4.353283 7.438495 6.391984 2.552895 3.054031 47 H 4.500952 8.579684 6.691642 3.837270 2.508572 48 H 3.199573 7.595260 5.774942 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844791 10.138243 7.348368 5.422648 42 H 10.993721 12.213760 13.900954 11.566665 9.466221 43 H 9.610340 11.099106 13.062645 11.485675 9.182405 44 H 5.522551 6.719466 8.685139 7.983106 5.777178 45 H 4.826459 5.503142 7.206597 6.318473 4.272236 46 H 5.800015 6.802144 8.358515 6.287322 3.970833 47 H 5.429686 6.936625 8.818339 7.499769 5.133104 48 H 6.718209 8.072404 9.857016 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436925 6.187933 4.651639 4.331919 47 H 4.720207 6.816437 6.074743 4.766714 4.906406 48 H 3.315798 5.104007 4.705294 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498380181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099859141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000007 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000005708 0.000002205 2 9 0.000002887 0.000004307 0.000002027 3 9 -0.000002756 -0.000002435 -0.000001277 4 8 -0.000001058 -0.000001373 -0.000000664 5 7 0.000004638 -0.000001130 0.000000010 6 7 0.000004804 -0.000003749 -0.000000775 7 7 0.000007233 -0.000003135 -0.000000345 8 7 -0.000001422 0.000001229 0.000000377 9 7 -0.000003649 -0.000007461 -0.000003338 10 6 0.000006253 -0.000004786 -0.000001005 11 6 0.000006542 -0.000000850 0.000000336 12 6 0.000003076 0.000000495 0.000000626 13 6 0.000000264 0.000000745 0.000000333 14 6 -0.000001137 0.000003155 0.000001085 15 6 -0.000004070 0.000003419 0.000000810 16 6 -0.000000966 0.000003258 0.000001075 17 6 -0.000000190 0.000004022 0.000001492 18 6 -0.000001100 0.000001684 0.000000661 19 6 -0.000003091 -0.000005999 -0.000002550 20 6 -0.000001670 -0.000000217 -0.000000329 21 6 -0.000000860 -0.000000022 -0.000000196 22 6 -0.000001502 -0.000001846 -0.000000867 23 6 -0.000002721 -0.000003964 -0.000001905 24 6 -0.000003416 -0.000004196 -0.000002159 25 6 -0.000002980 -0.000002332 -0.000001244 26 6 0.000000173 0.000000846 0.000000350 27 6 -0.000001261 -0.000000873 -0.000000491 28 6 -0.000001377 -0.000000737 -0.000000438 29 6 -0.000000062 0.000001013 0.000000381 30 6 0.000001362 0.000002750 0.000001224 31 6 0.000001438 0.000002647 0.000001177 32 1 0.000006614 -0.000006712 -0.000001790 33 1 0.000006929 0.000000864 0.000001198 34 1 -0.000001349 -0.000001160 -0.000000632 35 1 -0.000000116 0.000004783 0.000001822 36 1 0.000000126 0.000004867 0.000001884 37 1 0.000000170 0.000001554 0.000000634 38 1 -0.000000782 -0.000001721 -0.000000736 39 1 -0.000004424 -0.000005855 -0.000002795 40 1 -0.000003506 -0.000002524 -0.000001397 41 1 -0.000002314 -0.000002265 -0.000001158 42 1 -0.000000193 0.000001047 0.000000383 43 1 0.000002423 0.000004163 0.000001905 44 1 0.000004072 0.000002377 0.000001402 45 1 0.000003156 0.000000069 0.000000430 46 1 -0.000005047 0.000001767 0.000000077 47 1 -0.000005009 0.000005062 0.000001348 48 1 -0.000004252 0.000003512 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002802 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 0.000000037 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00230 0.00303 0.00346 0.00695 Eigenvalues --- 0.00843 0.01135 0.01363 0.01690 0.01750 Eigenvalues --- 0.01825 0.01888 0.01959 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02298 0.02312 0.02317 0.02326 0.02560 Eigenvalues --- 0.02610 0.02677 0.03840 0.04542 0.04736 Eigenvalues --- 0.04858 0.04982 0.05375 0.05461 0.05599 Eigenvalues --- 0.05697 0.05949 0.05979 0.06556 0.06961 Eigenvalues --- 0.07585 0.08321 0.08518 0.09609 0.12756 Eigenvalues --- 0.14933 0.15549 0.15818 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16022 0.16084 0.16162 0.16503 0.17142 Eigenvalues --- 0.19188 0.19510 0.20677 0.22056 0.22251 Eigenvalues --- 0.22824 0.22897 0.23105 0.23638 0.24035 Eigenvalues --- 0.24247 0.24644 0.24959 0.25002 0.25138 Eigenvalues --- 0.25239 0.25760 0.25956 0.26387 0.26445 Eigenvalues --- 0.29566 0.30024 0.30501 0.31341 0.32538 Eigenvalues --- 0.33697 0.34168 0.34826 0.34950 0.35000 Eigenvalues --- 0.35065 0.35122 0.35358 0.35845 0.35949 Eigenvalues --- 0.35989 0.36000 0.36038 0.36084 0.36192 Eigenvalues --- 0.36421 0.36489 0.36640 0.37203 0.38525 Eigenvalues --- 0.39139 0.40283 0.41388 0.42388 0.42919 Eigenvalues --- 0.43121 0.43747 0.46092 0.46243 0.46869 Eigenvalues --- 0.47094 0.47368 0.47624 0.48000 0.48309 Eigenvalues --- 0.48841 0.49523 0.50562 0.52243 0.52835 Eigenvalues --- 0.53538 0.53832 0.54557 0.55829 0.60180 Eigenvalues --- 0.63627 0.67455 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.11593595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05628447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 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-0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.638957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103212 6.706996 2 9 0 -1.697900 11.030892 3.033312 3 9 0 2.321181 9.169568 -0.074197 4 8 0 1.177294 8.315295 4.492411 5 7 0 1.079636 11.286692 4.980747 6 7 0 2.365470 11.070327 5.325362 7 7 0 2.158512 13.025111 4.211840 8 7 0 -0.480521 7.326308 6.511778 9 7 0 3.577080 4.015025 12.028559 10 6 0 2.968293 12.140115 4.843966 11 6 0 0.977191 12.448409 4.315611 12 6 0 0.046914 10.313818 5.240872 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258147 8.319288 4.395903 15 6 0 -1.262546 7.089615 3.487110 16 6 0 -1.427919 7.895405 5.824345 17 6 0 -2.170528 7.374869 8.072311 18 6 0 -0.877209 7.027841 7.795481 19 6 0 2.820744 4.525159 11.313046 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209399 6.270655 10.078578 22 6 0 0.686342 5.659753 10.934053 23 6 0 1.889813 5.153197 10.432540 24 6 0 2.181396 5.264896 9.070374 25 6 0 1.275727 5.875540 8.223214 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221350 9.171549 1.995044 28 6 0 1.317741 9.627872 0.693661 29 6 0 0.424138 10.533346 0.153396 30 6 0 -0.604218 11.000352 0.960186 31 6 0 -0.697884 10.542419 2.259051 32 1 0 4.028998 12.289458 4.960052 33 1 0 0.037395 12.824337 3.946946 34 1 0 0.991750 7.853997 5.328313 35 1 0 -2.085139 8.975123 4.125333 36 1 0 -2.727354 7.232246 8.982042 37 1 0 -1.127630 6.672378 10.482498 38 1 0 0.464441 5.577803 11.987982 39 1 0 3.110722 4.872412 8.683969 40 1 0 1.494941 5.956788 7.169180 41 1 0 1.937657 8.464632 2.381735 42 1 0 0.534638 10.864774 -0.868140 43 1 0 -1.328739 11.713586 0.596326 44 1 0 -0.907554 10.831537 5.209475 45 1 0 0.199153 9.921065 6.243318 46 1 0 -0.412144 6.452177 3.721679 47 1 0 -2.178091 6.518176 3.627627 48 1 0 -1.197711 7.387442 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647023 4.215469 4.784576 0.000000 5 N 5.382621 3.401859 5.619263 3.012840 0.000000 6 N 6.202027 4.665407 5.724516 3.113803 1.348681 7 N 7.487700 4.498639 5.767303 4.819115 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523582 9 N 9.328368 12.568305 13.214511 9.002491 10.430054 10 C 7.364423 5.126617 5.781975 4.237984 2.077032 11 C 6.296997 3.287820 5.641589 4.141731 1.342568 12 C 3.966847 2.903772 5.893349 2.414963 1.442451 13 C 3.993452 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752970 3.991131 5.463718 2.909594 5.033113 16 C 1.731159 4.206428 7.104367 2.955924 4.301199 17 C 1.711866 6.243508 9.474280 4.990791 5.951780 18 C 2.538383 6.275046 8.760624 4.097413 5.467154 19 C 8.171580 11.458477 12.308103 7.974154 9.425910 20 C 3.975438 7.546971 9.488403 4.770953 6.242650 21 C 4.688189 8.631991 10.857550 6.108088 7.267057 22 C 6.059615 9.846596 11.669322 6.984819 8.201157 23 C 6.749030 10.107797 11.256503 6.766956 8.246102 24 C 6.283988 9.205529 9.944304 5.592039 7.362129 25 C 4.971898 7.896530 8.988361 4.458810 6.311308 26 C 5.204126 2.363726 3.615442 2.349641 2.869868 27 C 6.352221 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602987 29 C 7.740952 3.611719 2.347437 4.930927 4.929557 30 C 6.833868 2.344125 3.602732 4.781205 4.368325 31 C 5.531245 1.355772 4.055061 3.669369 3.334839 32 H 8.283924 6.172008 6.163929 4.913744 3.115238 33 H 6.208898 2.657522 5.894286 4.682773 2.125880 34 H 4.138691 4.753306 5.717100 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348669 4.011345 36 H 2.442361 7.132803 10.547815 6.047815 6.851428 37 H 4.410463 8.649406 11.383061 6.625179 7.512202 38 H 6.753030 10.705047 12.721809 8.011593 9.059317 39 H 7.106787 9.642596 9.787462 5.758538 7.679984 40 H 4.915184 7.283280 7.966878 3.581697 5.776642 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889357 43 H 7.269944 2.557587 4.499282 5.745264 5.020524 44 H 3.696822 2.323807 6.411245 3.345481 2.051440 45 H 3.624969 3.890329 6.706619 2.569228 2.057734 46 H 4.223784 4.805378 5.409618 2.567401 5.213751 47 H 3.538326 4.576942 6.401315 3.903344 5.931481 48 H 4.648436 3.724837 4.678730 3.271877 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688092 0.000000 9 N 9.807045 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863060 0.000000 11 C 2.201369 1.318663 5.760556 11.720536 2.082952 12 C 2.440317 3.587320 3.289165 9.910074 3.468047 13 C 3.198289 4.419693 2.953877 9.960637 4.224019 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691022 6.889048 3.133082 10.287441 6.726708 16 C 4.971812 6.463478 1.301537 8.865644 6.189134 17 C 6.463545 8.097472 2.300813 7.744381 7.716038 18 C 5.740919 7.617436 1.376349 6.843735 7.045187 19 C 8.882503 11.095713 6.465056 1.159414 9.992913 20 C 6.220563 8.289061 2.455743 5.377781 7.515893 21 C 7.229099 9.254637 3.729608 4.819514 8.482302 22 C 7.971900 10.079878 4.867801 3.501349 9.181042 23 C 7.830833 10.036750 5.070825 2.586423 9.011787 24 C 6.911008 9.155698 4.228668 3.501567 8.108659 25 C 6.047387 8.245410 2.849236 4.820622 7.316350 26 C 3.621263 4.165704 4.409947 11.310341 4.258539 27 C 4.000674 4.543391 5.167414 11.524350 4.469961 28 C 4.962970 4.962430 6.510103 12.848680 5.124521 29 C 5.550347 5.068325 7.178616 13.908597 5.572781 30 C 5.280029 4.722878 6.658384 13.739976 5.398670 31 C 4.366359 4.258655 5.336320 12.503019 4.761856 32 H 2.094531 2.144697 6.883058 10.891936 1.077440 33 H 3.224362 2.147002 6.088919 12.467791 3.140536 34 H 3.497413 5.417404 1.961283 8.143398 4.744694 35 H 5.063386 5.866725 3.314893 10.914407 6.005896 36 H 7.351125 8.954541 3.340556 7.705691 8.582030 37 H 7.624943 9.511945 4.075903 5.620154 8.858091 38 H 8.841507 10.899572 5.825722 3.483166 10.018491 39 H 7.088709 9.347361 4.861795 3.484090 8.221035 40 H 5.505067 7.690733 2.492030 5.631990 6.768376 41 H 3.954441 4.918945 4.919413 10.749322 4.542462 42 H 6.461708 5.754148 8.247090 14.916446 6.338559 43 H 6.035292 5.191624 7.413519 14.629794 6.057133 44 H 3.283769 3.899719 3.763640 10.633752 4.107086 45 H 2.618468 4.195365 2.695699 8.930886 3.814511 46 H 5.622655 7.074743 2.924625 9.531939 6.711149 47 H 6.651942 7.841405 3.442840 10.486345 7.718221 48 H 5.879871 6.795542 4.132805 11.228148 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503807 1.499649 2.477763 17 C 7.054201 4.644515 4.772227 3.903889 4.682934 18 C 6.703048 4.263528 4.238388 3.656512 4.326010 19 C 10.730362 8.835949 8.881157 8.881421 9.192114 20 C 7.544429 5.242692 5.249813 4.912712 5.438185 21 C 8.531380 6.310013 6.508874 6.131034 6.725122 22 C 9.485475 7.381158 7.567844 7.321309 7.829408 23 C 9.563986 7.548623 7.585022 7.508314 7.869313 24 C 8.698319 6.686756 6.541374 6.558235 6.809051 25 C 7.652522 5.486589 5.287183 5.200070 5.508856 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567975 28 C 4.603252 4.771022 3.793505 4.696188 4.572088 29 C 4.614907 5.106163 4.334264 5.072573 5.081125 30 C 3.982034 4.384013 3.832055 4.406799 4.702404 31 C 3.266208 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702395 4.709083 5.898163 34 H 4.704722 2.636491 1.919518 2.479500 3.009345 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918813 5.584712 5.821970 4.936893 5.688610 37 H 8.707658 6.489552 6.815499 6.306821 7.009118 38 H 10.311810 8.253949 8.534813 8.253649 8.805276 39 H 9.001681 7.130971 6.869975 7.025346 7.144845 40 H 7.109998 4.979846 4.552377 4.566395 4.737581 41 H 4.531318 3.894747 2.722406 3.780364 3.654289 42 H 5.438293 6.153166 5.413616 6.115858 6.037375 43 H 4.437382 5.042180 4.676268 5.095392 5.453633 44 H 2.639230 1.086291 2.183262 2.663872 4.134554 45 H 3.272440 1.087350 2.157230 2.846464 4.213117 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708428 1.398899 22 C 5.964675 4.392367 3.763906 2.446756 2.417186 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140546 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192006 5.722772 10.258219 6.734811 27 C 4.828117 7.187911 6.530276 10.534333 7.363074 28 C 6.071574 8.466908 7.874886 11.877206 8.739274 29 C 6.522922 8.911649 8.507851 12.898830 9.517894 30 C 5.829170 8.135095 7.910539 12.682278 9.047108 31 C 4.500106 6.782039 6.560219 11.426416 7.714706 32 H 7.059225 8.501380 7.732732 10.104689 8.038697 33 H 5.474134 7.182636 7.017627 11.440402 8.010776 34 H 2.470336 4.214154 3.203508 7.088258 3.802758 35 H 2.117633 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207429 6.598734 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756318 4.032649 2.677033 4.580277 2.144399 41 H 4.847956 7.102634 6.268691 9.801408 6.920514 42 H 7.580114 9.971410 9.579859 13.921145 10.586348 43 H 6.474606 8.684666 8.601623 13.555064 9.809004 44 H 3.044621 4.662562 4.599614 9.535417 5.744034 45 H 2.631768 3.929850 3.455215 7.854342 4.314548 46 H 2.745160 4.782391 4.140475 8.473123 5.014398 47 H 2.699090 4.526499 4.395801 9.382224 5.560869 48 H 3.427878 5.713614 5.374972 10.150550 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999573 7.885038 6.674439 27 C 8.706651 9.618983 9.369383 8.139037 7.046754 28 C 10.083638 11.000467 10.732929 9.484239 8.412843 29 C 10.820404 11.833986 11.694230 10.505095 9.356405 30 C 10.279640 11.387079 11.407669 10.316503 9.085673 31 C 8.923654 10.050481 10.126491 9.084967 7.825992 32 H 8.966009 9.529692 9.243943 8.345829 7.705003 33 H 8.978228 10.028562 10.214733 9.380373 8.252618 34 H 5.149248 6.027628 5.844140 4.703373 3.517867 35 H 6.802476 8.064208 8.377842 7.511494 6.139663 36 H 2.909836 4.235139 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286421 9.087094 8.705364 7.418599 6.423739 42 H 11.894964 12.899884 12.734363 11.525819 10.396845 43 H 10.990520 12.148170 12.253526 11.212321 9.951655 44 H 6.707997 7.877731 8.206657 7.445511 6.197680 45 H 5.310521 6.356031 6.568142 5.796675 4.630904 46 H 6.362721 7.338456 7.212628 6.061734 4.842028 47 H 6.749207 7.894665 8.044741 7.085149 5.784571 48 H 7.780694 8.868325 8.852751 7.736736 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138644 5.137658 5.712885 6.259624 6.255191 33 H 3.393895 4.307498 4.737145 4.448510 3.557995 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234992 8.256592 9.528856 9.938519 9.113534 37 H 8.326263 9.154258 10.513616 11.135772 10.472810 38 H 10.034506 10.646443 12.028835 12.830295 12.335249 39 H 8.101022 8.172762 9.469647 10.584640 10.536093 40 H 5.845612 6.097641 7.445845 8.444687 8.270164 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360040 3.611725 4.716613 5.485249 5.324344 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795286 4.214907 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717602 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388303 5.246261 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763673 9.348802 8.016702 5.250529 5.199778 37 H 9.098736 9.414872 9.050819 5.696808 6.828837 38 H 10.984103 10.351048 10.832954 7.057642 8.936633 39 H 9.377316 8.350052 9.752838 4.963902 8.038058 40 H 7.067239 7.169687 7.724666 2.690984 5.585009 41 H 3.358322 5.064654 5.006786 3.154351 4.414025 42 H 3.376736 6.943206 5.222279 6.904329 5.947166 43 H 2.129381 6.933909 3.785070 6.532442 4.530476 44 H 2.971962 5.153377 2.541291 3.533727 2.451193 45 H 4.130997 4.682283 3.705196 2.395458 3.255558 46 H 4.353276 7.438493 6.391968 2.552898 3.054031 47 H 4.500950 8.579686 6.691638 3.837270 2.508573 48 H 3.199567 7.595272 5.774926 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844801 10.138251 7.348352 5.422629 42 H 10.993723 12.213775 13.900967 11.566651 9.466204 43 H 9.610347 11.099127 13.062663 11.485663 9.182391 44 H 5.522574 6.719509 8.685174 7.983096 5.777162 45 H 4.826469 5.503179 7.206627 6.318458 4.272210 46 H 5.800011 6.802137 8.358510 6.287334 3.970849 47 H 5.429673 6.936606 8.818323 7.499779 5.133120 48 H 6.718203 8.072399 9.857013 7.990522 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371497 6.436913 6.187924 4.651641 4.331920 47 H 4.720203 6.816431 6.074740 4.766717 4.906402 48 H 3.315799 5.103999 4.705285 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493290147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094769200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000021 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3532 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2757 2671. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000094 0.000005706 0.000002245 2 9 0.000002903 0.000004323 0.000002008 3 9 -0.000002755 -0.000002421 -0.000001278 4 8 -0.000001167 -0.000001290 -0.000000619 5 7 0.000004812 -0.000001564 0.000000224 6 7 0.000004353 -0.000003616 -0.000001041 7 7 0.000007746 -0.000003006 -0.000000222 8 7 -0.000001537 0.000001349 0.000000177 9 7 -0.000003710 -0.000007419 -0.000003379 10 6 0.000006217 -0.000004663 -0.000001148 11 6 0.000006460 -0.000001044 0.000000576 12 6 0.000003254 0.000000632 0.000000574 13 6 0.000000314 0.000000859 0.000000337 14 6 -0.000001160 0.000003164 0.000001116 15 6 -0.000004044 0.000003419 0.000000866 16 6 -0.000000756 0.000003011 0.000001227 17 6 -0.000000425 0.000004072 0.000001584 18 6 -0.000001098 0.000001788 0.000000270 19 6 -0.000003250 -0.000005890 -0.000002711 20 6 -0.000001561 -0.000000279 -0.000000206 21 6 -0.000000880 -0.000000056 -0.000000001 22 6 -0.000001241 -0.000001920 -0.000000954 23 6 -0.000002675 -0.000003990 -0.000001835 24 6 -0.000003508 -0.000004241 -0.000001929 25 6 -0.000002803 -0.000002415 -0.000001314 26 6 0.000000120 0.000000865 0.000000373 27 6 -0.000001259 -0.000000871 -0.000000504 28 6 -0.000001365 -0.000000755 -0.000000449 29 6 -0.000000070 0.000001049 0.000000371 30 6 0.000001395 0.000002727 0.000001209 31 6 0.000001446 0.000002604 0.000001201 32 1 0.000006572 -0.000006704 -0.000001811 33 1 0.000006731 0.000000921 0.000001120 34 1 -0.000001301 -0.000001217 -0.000000608 35 1 -0.000000126 0.000004778 0.000001825 36 1 0.000000135 0.000004872 0.000001916 37 1 0.000000149 0.000001610 0.000000624 38 1 -0.000000787 -0.000001690 -0.000000761 39 1 -0.000004465 -0.000005850 -0.000002803 40 1 -0.000003551 -0.000002522 -0.000001398 41 1 -0.000002299 -0.000002271 -0.000001159 42 1 -0.000000186 0.000001050 0.000000390 43 1 0.000002420 0.000004168 0.000001911 44 1 0.000004080 0.000002324 0.000001387 45 1 0.000003137 0.000000093 0.000000377 46 1 -0.000005091 0.000001772 0.000000058 47 1 -0.000005020 0.000005033 0.000001332 48 1 -0.000004253 0.000003504 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002803 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 0.000000050 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= -1.96D-11 DEPred=-7.64D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00235 0.00289 0.00346 0.00697 Eigenvalues --- 0.00842 0.01135 0.01364 0.01691 0.01752 Eigenvalues --- 0.01829 0.01894 0.01961 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02298 0.02312 0.02318 0.02327 0.02554 Eigenvalues --- 0.02606 0.02691 0.03846 0.04541 0.04738 Eigenvalues --- 0.04858 0.04990 0.05380 0.05464 0.05599 Eigenvalues --- 0.05697 0.05957 0.06002 0.06555 0.07037 Eigenvalues --- 0.07586 0.08315 0.08521 0.09612 0.12754 Eigenvalues --- 0.14894 0.15564 0.15799 0.15897 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16020 0.16083 0.16163 0.16484 0.17133 Eigenvalues --- 0.19210 0.19503 0.20687 0.22058 0.22262 Eigenvalues --- 0.22825 0.22922 0.23105 0.23641 0.24048 Eigenvalues --- 0.24261 0.24655 0.24956 0.25001 0.25156 Eigenvalues --- 0.25242 0.25759 0.25953 0.26438 0.26450 Eigenvalues --- 0.29563 0.30029 0.30516 0.31332 0.32535 Eigenvalues --- 0.33693 0.34177 0.34819 0.34950 0.34999 Eigenvalues --- 0.35063 0.35119 0.35361 0.35845 0.35949 Eigenvalues --- 0.35989 0.36000 0.36038 0.36084 0.36194 Eigenvalues --- 0.36419 0.36491 0.36627 0.37187 0.38551 Eigenvalues --- 0.39138 0.40268 0.41365 0.42392 0.42931 Eigenvalues --- 0.43157 0.43759 0.46094 0.46243 0.46874 Eigenvalues --- 0.47089 0.47373 0.47624 0.48009 0.48312 Eigenvalues --- 0.48842 0.49502 0.50598 0.52258 0.52771 Eigenvalues --- 0.53527 0.53855 0.54609 0.55837 0.60180 Eigenvalues --- 0.63727 0.67552 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.93330670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95652483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34738 0.00000 0.00000 0.00002 0.00002 -1.34736 D15 2.79721 0.00000 0.00000 0.00002 0.00002 2.79724 D16 0.75024 0.00000 0.00000 0.00002 0.00002 0.75027 D17 1.70800 0.00000 0.00000 0.00002 0.00002 1.70802 D18 -0.43060 0.00000 0.00000 0.00002 0.00002 -0.43058 D19 -2.47757 0.00000 0.00000 0.00002 0.00002 -2.47755 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 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0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.240914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103209 6.706990 2 9 0 -1.697895 11.030890 3.033320 3 9 0 2.321190 9.169584 -0.074196 4 8 0 1.177294 8.315282 4.492405 5 7 0 1.079632 11.286685 4.980748 6 7 0 2.365474 11.070317 5.325331 7 7 0 2.158488 13.025123 4.211852 8 7 0 -0.480523 7.326297 6.511772 9 7 0 3.577078 4.015037 12.028567 10 6 0 2.968284 12.140116 4.843944 11 6 0 0.977171 12.448416 4.315637 12 6 0 0.046918 10.313804 5.240875 13 6 0 0.063480 9.133604 4.239531 14 6 0 -1.258146 8.319279 4.395897 15 6 0 -1.262545 7.089609 3.487102 16 6 0 -1.427920 7.895395 5.824338 17 6 0 -2.170528 7.374869 8.072307 18 6 0 -0.877211 7.027837 7.795477 19 6 0 2.820742 4.525168 11.313051 20 6 0 0.069093 6.385300 8.712481 21 6 0 -0.209389 6.270683 10.078581 22 6 0 0.686352 5.659784 10.934058 23 6 0 1.889811 5.153202 10.432543 24 6 0 2.181382 5.264872 9.070372 25 6 0 1.275714 5.875514 8.223210 26 6 0 0.192786 9.629638 2.811921 27 6 0 1.221355 9.171551 1.995043 28 6 0 1.317749 9.627883 0.693664 29 6 0 0.424147 10.533361 0.153403 30 6 0 -0.604209 11.000363 0.960195 31 6 0 -0.697878 10.542422 2.259057 32 1 0 4.028991 12.289461 4.960010 33 1 0 0.037366 12.824348 3.946998 34 1 0 0.991751 7.853982 5.328307 35 1 0 -2.085137 8.975116 4.125327 36 1 0 -2.727353 7.232250 8.982040 37 1 0 -1.127610 6.672428 10.482502 38 1 0 0.464461 5.577858 11.987991 39 1 0 3.110699 4.872368 8.683966 40 1 0 1.494918 5.956740 7.169172 41 1 0 1.937661 8.464632 2.381732 42 1 0 0.534650 10.864796 -0.868130 43 1 0 -1.328729 11.713600 0.596339 44 1 0 -0.907553 10.831518 5.209487 45 1 0 0.199165 9.921048 6.243318 46 1 0 -0.412147 6.452167 3.721674 47 1 0 -2.178093 6.518172 3.627614 48 1 0 -1.197704 7.387437 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849584 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382614 3.401847 5.619256 3.012848 0.000000 6 N 6.202033 4.665387 5.724477 3.113801 1.348681 7 N 7.487687 4.498621 5.767310 4.819134 2.185702 8 N 2.551100 5.225480 7.390688 2.793616 4.523582 9 N 9.328367 12.568294 13.214517 9.002488 10.430045 10 C 7.364422 5.126594 5.781945 4.237992 2.077032 11 C 6.296978 3.287809 5.641609 4.141750 1.342568 12 C 3.966840 2.903771 5.893346 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789334 2.437354 3.822663 15 C 3.752974 3.991134 5.463725 2.909592 5.033113 16 C 1.731160 4.206424 7.104371 2.955924 4.301199 17 C 1.711866 6.243499 9.474283 4.990790 5.951772 18 C 2.538383 6.275038 8.760627 4.097412 5.467149 19 C 8.171579 11.458466 12.308108 7.974151 9.425902 20 C 3.975438 7.546962 9.488407 4.770952 6.242644 21 C 4.688188 8.631972 10.857547 6.108079 7.267032 22 C 6.059615 9.846577 11.669320 6.984811 8.201133 23 C 6.749029 10.107787 11.256508 6.766954 8.246094 24 C 6.283988 9.205528 9.944316 5.592045 7.362140 25 C 4.971898 7.896532 8.988373 4.458817 6.311322 26 C 5.204124 2.363726 3.615442 2.349641 2.869863 27 C 6.352222 3.613472 2.343372 2.640446 3.661736 28 C 7.503065 4.066513 1.344076 4.021578 4.602979 29 C 7.740951 3.611719 2.347437 4.930927 4.929545 30 C 6.833865 2.344125 3.602732 4.781205 4.368311 31 C 5.531241 1.355772 4.055061 3.669369 3.334827 32 H 8.283928 6.171982 6.163883 4.913749 3.115238 33 H 6.208869 2.657522 5.894332 4.682796 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451373 35 H 2.844896 2.359798 6.090117 3.348669 4.011342 36 H 2.442362 7.132793 10.547818 6.047813 6.851418 37 H 4.410462 8.649378 11.383052 6.625165 7.512163 38 H 6.753030 10.705022 12.721804 8.011581 9.059283 39 H 7.106787 9.642602 9.787481 5.758549 7.680008 40 H 4.915183 7.283291 7.966898 3.581715 5.776675 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970625 5.889344 43 H 7.269940 2.557587 4.499282 5.745263 5.020508 44 H 3.696804 2.323810 6.411248 3.345480 2.051439 45 H 3.624971 3.890331 6.706614 2.569225 2.057735 46 H 4.223785 4.805381 5.409631 2.567400 5.213755 47 H 3.538333 4.576943 6.401322 3.903343 5.931481 48 H 4.648440 3.724842 4.678735 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688096 0.000000 9 N 9.807055 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152135 10.863072 0.000000 11 C 2.201369 1.318663 5.760554 11.720524 2.082952 12 C 2.440317 3.587320 3.289159 9.910058 3.468047 13 C 3.198280 4.419699 2.953875 9.960631 4.224016 14 C 4.643563 5.818266 2.463258 10.008173 5.715089 15 C 5.691015 6.889054 3.133083 10.287447 6.726705 16 C 4.971818 6.463477 1.301537 8.865643 6.189138 17 C 6.463554 8.097460 2.300814 7.744380 7.716041 18 C 5.740929 7.617432 1.376349 6.843735 7.045194 19 C 8.882513 11.095712 6.465056 1.159414 9.992924 20 C 6.220574 8.289058 2.455743 5.377781 7.515903 21 C 7.229094 9.254610 3.729606 4.819514 8.482292 22 C 7.971897 10.079853 4.867800 3.501348 9.181035 23 C 7.830844 10.036748 5.070825 2.586423 9.011798 24 C 6.911035 9.155721 4.228669 3.501567 8.108692 25 C 6.047418 8.245434 2.849238 4.820622 7.316384 26 C 3.621237 4.165707 4.409946 11.310337 4.258522 27 C 4.000642 4.543399 5.167416 11.524351 4.469941 28 C 4.962931 4.962432 6.510105 12.848682 5.124491 29 C 5.550307 5.068315 7.178617 13.908595 5.572743 30 C 5.279992 4.722861 6.658383 13.739970 5.398634 31 C 4.366330 4.258643 5.336318 12.503013 4.761829 32 H 2.094531 2.144697 6.883072 10.891960 1.077440 33 H 3.224362 2.147002 6.088911 12.467769 3.140536 34 H 3.497419 5.417421 1.961283 8.143396 4.744706 35 H 5.063380 5.866720 3.314892 10.914406 6.005889 36 H 7.351134 8.954525 3.340556 7.705689 8.582032 37 H 7.624925 9.511899 4.075900 5.620154 8.858064 38 H 8.841493 10.899533 5.825720 3.483165 10.018472 39 H 7.088749 9.347402 4.861797 3.484090 8.221083 40 H 5.505115 7.690780 2.492034 5.631990 6.768429 41 H 3.954415 4.918962 4.919416 10.749326 4.542450 42 H 6.461665 5.754136 8.247091 14.916446 6.338518 43 H 6.035256 5.191600 7.413517 14.629786 6.057094 44 H 3.283770 3.899715 3.763626 10.633728 4.107086 45 H 2.618476 4.195365 2.695695 8.930865 3.814516 46 H 5.622651 7.074757 2.924624 9.531945 6.711152 47 H 6.651937 7.841408 3.442845 10.486357 7.718219 48 H 5.879855 6.795546 4.132804 11.228151 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866823 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054180 4.644504 4.772223 3.903889 4.682938 18 C 6.703036 4.263517 4.238384 3.656512 4.326013 19 C 10.730350 8.835933 8.881151 8.881420 9.192120 20 C 7.544417 5.242679 5.249808 4.912712 5.438189 21 C 8.531344 6.309986 6.508861 6.131031 6.725130 22 C 9.485441 7.381132 7.567832 7.321307 7.829416 23 C 9.563974 7.548608 7.585016 7.508313 7.869318 24 C 8.698329 6.686755 6.541377 6.558237 6.809053 25 C 7.652535 5.486590 5.287187 5.200072 5.508856 26 C 3.289670 2.527683 1.516853 2.516192 3.004265 27 C 4.022763 3.635859 2.525835 3.555051 3.567980 28 C 4.603269 4.771020 3.793505 4.696191 4.572095 29 C 4.614916 5.106161 4.334264 5.072575 5.081133 30 C 3.982035 4.384011 3.832055 4.406800 4.702410 31 C 3.266209 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118965 6.635841 7.563616 33 H 1.077243 2.824365 3.702411 4.709087 5.898178 34 H 4.704736 2.636490 1.919519 2.479501 3.009344 35 H 4.634411 2.753578 2.157480 1.089607 2.153863 36 H 7.918788 5.584700 5.821966 4.936893 5.688616 37 H 8.707604 6.489513 6.815480 6.306815 7.009127 38 H 10.311764 8.253915 8.534796 8.253646 8.805286 39 H 9.001708 7.130978 6.869983 7.025350 7.144845 40 H 7.110034 4.979863 4.552392 4.566400 4.737577 41 H 4.531342 3.894746 2.722406 3.780366 3.654293 42 H 5.438301 6.153164 5.413616 6.115861 6.037384 43 H 4.437376 5.042177 4.676268 5.095394 5.453640 44 H 2.639225 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087349 2.157230 2.846468 4.213119 46 H 6.183688 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498511 2.163458 1.088352 48 H 5.818386 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466030 4.218367 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722769 10.258215 6.734808 27 C 4.828119 7.187912 6.530277 10.534333 7.363075 28 C 6.071576 8.466908 7.874886 11.877208 8.739275 29 C 6.522923 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910535 12.682273 9.047104 31 C 4.500105 6.782033 6.560214 11.426410 7.714700 32 H 7.059232 8.501391 7.732747 10.104713 8.038716 33 H 5.474125 7.182604 7.017604 11.440380 8.010754 34 H 2.470338 4.214154 3.203508 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667716 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268693 9.801411 6.920517 42 H 7.580116 9.971409 9.579859 13.921145 10.586347 43 H 6.474605 8.684660 8.601618 13.555057 9.808999 44 H 3.044609 4.662540 4.599593 9.535394 5.744012 45 H 2.631771 3.929844 3.455206 7.854322 4.314533 46 H 2.745159 4.782394 4.140477 8.473128 5.014401 47 H 2.699093 4.526510 4.395809 9.382236 5.560879 48 H 3.427879 5.713618 5.374974 10.150553 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053864 8.999569 7.885043 6.674445 27 C 8.706644 9.618977 9.369384 8.139046 7.046763 28 C 10.083631 11.000461 10.732930 9.484248 8.412853 29 C 10.820395 11.833977 11.694229 10.505102 9.356414 30 C 10.279626 11.387066 11.407664 10.316508 9.085679 31 C 8.923639 10.050467 10.126485 9.084970 7.825996 32 H 8.966009 9.529695 9.243965 8.345871 7.705045 33 H 8.978180 10.028517 10.214711 9.380375 8.252623 34 H 5.149241 6.027621 5.844138 4.703377 3.517873 35 H 6.802472 8.064205 8.377840 7.511495 6.139665 36 H 2.909838 4.235139 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286418 9.087091 8.705367 7.418609 6.423750 42 H 11.894955 12.899876 12.734362 11.525827 10.396854 43 H 10.990505 12.148155 12.253519 11.212324 9.951659 44 H 6.707960 7.877695 8.206633 7.445502 6.197674 45 H 5.310491 6.356001 6.568123 5.796670 4.630904 46 H 6.362729 7.338464 7.212633 6.061735 4.842027 47 H 6.749224 7.894682 8.044752 7.085153 5.784573 48 H 7.780700 8.868331 8.852754 7.736736 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138620 5.137627 5.712840 6.259573 6.255145 33 H 3.393925 4.307537 4.737188 4.448548 3.558023 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256592 9.528856 9.938517 9.113529 37 H 8.326245 9.154245 10.513603 11.135755 10.472788 38 H 10.034491 10.646433 12.028826 12.830281 12.335230 39 H 8.101033 8.172777 9.469663 10.584654 10.536104 40 H 5.845628 6.097660 7.445864 8.444704 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360047 3.611735 4.716626 5.485261 5.324354 47 H 3.995953 4.611068 5.522615 5.912997 5.448143 48 H 2.664146 3.038881 3.795292 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717569 0.000000 33 H 2.932049 4.152755 0.000000 34 H 4.416204 5.388316 5.246275 0.000000 35 H 2.804265 7.004581 4.399251 3.488745 0.000000 36 H 7.763666 9.348813 8.016663 5.250529 5.199778 37 H 9.098713 9.414856 9.050751 5.696796 6.828829 38 H 10.984084 10.351039 10.832895 7.057632 8.936627 39 H 9.377325 8.350112 9.752857 4.963911 8.038062 40 H 7.067253 7.169747 7.724694 2.691001 5.585014 41 H 3.358322 5.064632 5.006825 3.154353 4.414026 42 H 3.376736 6.943149 5.222316 6.904330 5.947167 43 H 2.129381 6.933860 3.785088 6.532442 4.530475 44 H 2.971965 5.153378 2.541283 3.533723 2.451191 45 H 4.130997 4.682289 3.705188 2.395454 3.255566 46 H 4.353283 7.438493 6.391989 2.552897 3.054031 47 H 4.500952 8.579682 6.691645 3.837272 2.508572 48 H 3.199574 7.595256 5.774948 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844793 10.138245 7.348369 5.422649 42 H 10.993721 12.213759 13.900954 11.566666 9.466222 43 H 9.610340 11.099103 13.062642 11.485673 9.182405 44 H 5.522551 6.719460 8.685131 7.983096 5.777171 45 H 4.826462 5.503139 7.206591 6.318462 4.272226 46 H 5.800014 6.802147 8.358520 6.287332 3.970842 47 H 5.429685 6.936628 8.818344 7.499779 5.133113 48 H 6.718209 8.072405 9.857019 7.990521 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371506 6.436927 6.187934 4.651638 4.331919 47 H 4.720207 6.816438 6.074744 4.766713 4.906407 48 H 3.315798 5.104009 4.705295 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499606144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101085103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000029 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2192 1116. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 0.000005679 0.000002192 2 9 0.000002968 0.000004250 0.000001966 3 9 -0.000002696 -0.000002467 -0.000001322 4 8 -0.000000960 -0.000001387 -0.000000669 5 7 0.000004769 -0.000001028 -0.000000006 6 7 0.000004652 -0.000003773 -0.000000769 7 7 0.000007324 -0.000003149 -0.000000346 8 7 -0.000001389 0.000001213 0.000000387 9 7 -0.000003508 -0.000007573 -0.000003207 10 6 0.000006333 -0.000004734 -0.000001006 11 6 0.000006237 -0.000001068 0.000000328 12 6 0.000003139 0.000000652 0.000000625 13 6 0.000000149 0.000000770 0.000000280 14 6 -0.000001109 0.000003197 0.000001043 15 6 -0.000004080 0.000003400 0.000000786 16 6 -0.000001062 0.000003371 0.000000974 17 6 -0.000000142 0.000004049 0.000001487 18 6 -0.000001096 0.000001619 0.000000847 19 6 -0.000003512 -0.000005688 -0.000002949 20 6 -0.000001674 -0.000000220 -0.000000344 21 6 -0.000000864 -0.000000016 -0.000000207 22 6 -0.000001383 -0.000001911 -0.000000895 23 6 -0.000002532 -0.000004099 -0.000001738 24 6 -0.000003407 -0.000004215 -0.000001993 25 6 -0.000003020 -0.000002304 -0.000001229 26 6 0.000000143 0.000000879 0.000000268 27 6 -0.000001370 -0.000000834 -0.000000364 28 6 -0.000001370 -0.000000742 -0.000000425 29 6 -0.000000084 0.000001025 0.000000350 30 6 0.000001283 0.000002759 0.000001359 31 6 0.000001500 0.000002584 0.000001238 32 1 0.000006630 -0.000006728 -0.000001767 33 1 0.000006984 0.000000898 0.000001212 34 1 -0.000001363 -0.000001158 -0.000000643 35 1 -0.000000093 0.000004743 0.000001848 36 1 0.000000126 0.000004857 0.000001876 37 1 0.000000167 0.000001528 0.000000625 38 1 -0.000000809 -0.000001717 -0.000000776 39 1 -0.000004444 -0.000005836 -0.000002815 40 1 -0.000003494 -0.000002523 -0.000001421 41 1 -0.000002303 -0.000002275 -0.000001164 42 1 -0.000000186 0.000001054 0.000000355 43 1 0.000002424 0.000004172 0.000001881 44 1 0.000004133 0.000002367 0.000001439 45 1 0.000003143 0.000000050 0.000000414 46 1 -0.000005050 0.000001765 0.000000070 47 1 -0.000005006 0.000005069 0.000001352 48 1 -0.000004255 0.000003498 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007573 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000060 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= 3.00D-11 DEPred=-9.24D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00230 0.00312 0.00363 0.00694 Eigenvalues --- 0.00844 0.01137 0.01370 0.01690 0.01749 Eigenvalues --- 0.01824 0.01889 0.01962 0.02114 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02299 0.02312 0.02318 0.02327 0.02559 Eigenvalues --- 0.02609 0.02682 0.03841 0.04544 0.04738 Eigenvalues --- 0.04859 0.04980 0.05373 0.05460 0.05600 Eigenvalues --- 0.05697 0.05944 0.05979 0.06559 0.06970 Eigenvalues --- 0.07586 0.08329 0.08516 0.09610 0.12756 Eigenvalues --- 0.14919 0.15532 0.15816 0.15894 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16085 0.16163 0.16490 0.17138 Eigenvalues --- 0.19183 0.19514 0.20692 0.22056 0.22241 Eigenvalues --- 0.22829 0.22893 0.23099 0.23655 0.24040 Eigenvalues --- 0.24257 0.24647 0.24959 0.25001 0.25138 Eigenvalues --- 0.25244 0.25761 0.25967 0.26400 0.26461 Eigenvalues --- 0.29554 0.30021 0.30498 0.31311 0.32535 Eigenvalues --- 0.33710 0.34210 0.34824 0.34948 0.34999 Eigenvalues --- 0.35064 0.35123 0.35358 0.35845 0.35949 Eigenvalues --- 0.35989 0.36000 0.36036 0.36084 0.36194 Eigenvalues --- 0.36421 0.36491 0.36648 0.37193 0.38517 Eigenvalues --- 0.39145 0.40371 0.41386 0.42388 0.42924 Eigenvalues --- 0.43128 0.43735 0.46101 0.46244 0.46873 Eigenvalues --- 0.47083 0.47368 0.47624 0.48000 0.48318 Eigenvalues --- 0.48842 0.49506 0.50579 0.52252 0.52743 Eigenvalues --- 0.53518 0.53847 0.54586 0.55817 0.60182 Eigenvalues --- 0.63643 0.67479 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.10991393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90314552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 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3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.150208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103200 6.706992 2 9 0 -1.697897 11.030898 3.033317 3 9 0 2.321171 9.169563 -0.074203 4 8 0 1.177291 8.315291 4.492407 5 7 0 1.079645 11.286687 4.980746 6 7 0 2.365479 11.070317 5.325356 7 7 0 2.158526 13.025103 4.211837 8 7 0 -0.480521 7.326313 6.511780 9 7 0 3.577083 4.015040 12.028566 10 6 0 2.968305 12.140102 4.843960 11 6 0 0.977203 12.448406 4.315611 12 6 0 0.046920 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258149 8.319292 4.395904 15 6 0 -1.262555 7.089620 3.487109 16 6 0 -1.427920 7.895406 5.824346 17 6 0 -2.170533 7.374856 8.072307 18 6 0 -0.877211 7.027839 7.795481 19 6 0 2.820746 4.525171 11.313051 20 6 0 0.069093 6.385301 8.712484 21 6 0 -0.209413 6.270633 10.078575 22 6 0 0.686329 5.659734 10.934051 23 6 0 1.889814 5.153205 10.432545 24 6 0 2.181410 5.264927 9.070383 25 6 0 1.275739 5.875567 8.223221 26 6 0 0.192780 9.629640 2.811919 27 6 0 1.221344 9.171546 1.995041 28 6 0 1.317735 9.627870 0.693658 29 6 0 0.424132 10.533346 0.153395 30 6 0 -0.604220 11.000355 0.960189 31 6 0 -0.697884 10.542422 2.259053 32 1 0 4.029012 12.289442 4.960043 33 1 0 0.037407 12.824338 3.946950 34 1 0 0.991750 7.853995 5.328311 35 1 0 -2.085140 8.975129 4.125337 36 1 0 -2.727362 7.232228 8.982036 37 1 0 -1.127655 6.672333 10.482490 38 1 0 0.464419 5.577766 11.987977 39 1 0 3.110746 4.872463 8.683983 40 1 0 1.494964 5.956832 7.169191 41 1 0 1.937650 8.464627 2.381730 42 1 0 0.534631 10.864774 -0.868141 43 1 0 -1.328740 11.713591 0.596330 44 1 0 -0.907546 10.831540 5.209478 45 1 0 0.199159 9.921064 6.243317 46 1 0 -0.412153 6.452180 3.721674 47 1 0 -2.178100 6.518183 3.627629 48 1 0 -1.197723 7.387448 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849598 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382635 3.401859 5.619262 3.012840 0.000000 6 N 6.202041 4.665407 5.724515 3.113802 1.348681 7 N 7.487715 4.498640 5.767302 4.819115 2.185702 8 N 2.551100 5.225482 7.390685 2.793616 4.523577 9 N 9.328367 12.568301 13.214516 9.002492 10.430045 10 C 7.364438 5.126617 5.781973 4.237983 2.077032 11 C 6.297012 3.287821 5.641589 4.141730 1.342568 12 C 3.966860 2.903772 5.893349 2.414963 1.442450 13 C 3.993457 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066404 5.789330 2.437355 3.822664 15 C 3.752962 3.991130 5.463716 2.909595 5.033112 16 C 1.731159 4.206428 7.104367 2.955924 4.301201 17 C 1.711866 6.243513 9.474281 4.990795 5.951792 18 C 2.538384 6.275047 8.760625 4.097416 5.467158 19 C 8.171580 11.458474 12.308107 7.974155 9.425902 20 C 3.975438 7.546971 9.488405 4.770956 6.242650 21 C 4.688188 8.631997 10.857557 6.108097 7.267072 22 C 6.059615 9.846600 11.669330 6.984827 8.201167 23 C 6.749030 10.107795 11.256507 6.766958 8.246096 24 C 6.283989 9.205521 9.944303 5.592034 7.362107 25 C 4.971899 7.896522 8.988358 4.458803 6.311286 26 C 5.204130 2.363726 3.615442 2.349641 2.869868 27 C 6.352223 3.613472 2.343372 2.640445 3.661739 28 C 7.503066 4.066513 1.344076 4.021577 4.602987 29 C 7.740954 3.611719 2.347437 4.930927 4.929557 30 C 6.833871 2.344125 3.602732 4.781205 4.368325 31 C 5.531250 1.355772 4.055061 3.669369 3.334839 32 H 8.283938 6.172008 6.163927 4.913742 3.115238 33 H 6.208913 2.657524 5.894288 4.682773 2.125880 34 H 4.138695 4.753305 5.717100 0.972602 3.451362 35 H 2.844897 2.359799 6.090116 3.348669 4.011345 36 H 2.442360 7.132808 10.547816 6.047819 6.851443 37 H 4.410463 8.649419 11.383072 6.625193 7.512232 38 H 6.753029 10.705054 12.721820 8.011604 9.059336 39 H 7.106788 9.642582 9.787457 5.758526 7.679949 40 H 4.915186 7.283266 7.966870 3.581678 5.776603 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889357 43 H 7.269948 2.557587 4.499283 5.745263 5.020524 44 H 3.696838 2.323806 6.411245 3.345481 2.051440 45 H 3.624984 3.890329 6.706620 2.569229 2.057734 46 H 4.223777 4.805376 5.409613 2.567401 5.213750 47 H 3.538312 4.576942 6.401314 3.903344 5.931481 48 H 4.648428 3.724834 4.678730 3.271879 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850246 6.688088 0.000000 9 N 9.807035 12.012277 7.606813 0.000000 10 C 1.318932 1.355930 6.152121 10.863048 0.000000 11 C 2.201369 1.318663 5.760552 11.720526 2.082952 12 C 2.440317 3.587320 3.289162 9.910068 3.468046 13 C 3.198288 4.419693 2.953875 9.960636 4.224018 14 C 4.643565 5.818265 2.463259 10.008176 5.715090 15 C 5.691021 6.889047 3.133087 10.287450 6.726707 16 C 4.971813 6.463479 1.301537 8.865644 6.189135 17 C 6.463557 8.097485 2.300813 7.744381 7.716051 18 C 5.740922 7.617439 1.376349 6.843735 7.045190 19 C 8.882494 11.095703 6.465057 1.159414 9.992902 20 C 6.220562 8.289060 2.455743 5.377781 7.515893 21 C 7.229117 9.254654 3.729609 4.819514 8.482320 22 C 7.971914 10.079890 4.867802 3.501348 9.181056 23 C 7.830827 10.036742 5.070826 2.586422 9.011779 24 C 6.910981 9.155672 4.228668 3.501567 8.108631 25 C 6.047362 8.245385 2.849235 4.820622 7.316324 26 C 3.621261 4.165704 4.409946 11.310341 4.258538 27 C 4.000672 4.543390 5.167414 11.524352 4.469959 28 C 4.962968 4.962430 6.510103 12.848683 5.124520 29 C 5.550346 5.068325 7.178616 13.908598 5.572780 30 C 5.280028 4.722879 6.658383 13.739975 5.398670 31 C 4.366358 4.258655 5.336319 12.503018 4.761855 32 H 2.094531 2.144697 6.883053 10.891923 1.077440 33 H 3.224362 2.147002 6.088916 12.467781 3.140536 34 H 3.497408 5.417401 1.961283 8.143399 4.744690 35 H 5.063385 5.866726 3.314892 10.914407 6.005895 36 H 7.351140 8.954558 3.340556 7.705691 8.582047 37 H 7.624977 9.511980 4.075906 5.620153 8.858127 38 H 8.841530 10.899595 5.825723 3.483165 10.018517 39 H 7.088666 9.347318 4.861794 3.484090 8.220988 40 H 5.505021 7.690690 2.492028 5.631989 6.768328 41 H 3.954439 4.918944 4.919413 10.749326 4.542460 42 H 6.461707 5.754149 8.247089 14.916448 6.338559 43 H 6.035291 5.191625 7.413518 14.629792 6.057133 44 H 3.283768 3.899718 3.763637 10.633745 4.107086 45 H 2.618468 4.195365 2.695695 8.930879 3.814512 46 H 5.622653 7.074742 2.924632 9.531952 6.711146 47 H 6.651941 7.841405 3.442845 10.486353 7.718220 48 H 5.879871 6.795542 4.132809 11.228158 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528895 1.560214 0.000000 15 C 5.866814 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892111 2.503808 1.499649 2.477763 17 C 7.054213 4.644525 4.772231 3.903888 4.682929 18 C 6.703051 4.263531 4.238390 3.656513 4.326011 19 C 10.730353 8.835944 8.881156 8.881422 9.192122 20 C 7.544428 5.242692 5.249814 4.912714 5.438189 21 C 8.531395 6.310025 6.508882 6.131036 6.725122 22 C 9.485485 7.381167 7.567850 7.321312 7.829410 23 C 9.563979 7.548619 7.585022 7.508316 7.869321 24 C 8.698296 6.686740 6.541367 6.558236 6.809063 25 C 7.652500 5.486572 5.287175 5.200071 5.508867 26 C 3.289658 2.527684 1.516853 2.516191 3.004261 27 C 4.022743 3.635860 2.525834 3.555048 3.567974 28 C 4.603252 4.771022 3.793505 4.696188 4.572086 29 C 4.614908 5.106163 4.334264 5.072572 5.081123 30 C 3.982036 4.384013 3.832055 4.406798 4.702402 31 C 3.266209 3.081921 2.546903 3.134061 3.707940 32 H 3.123155 4.454101 5.118970 6.635843 7.563620 33 H 1.077243 2.824366 3.702396 4.709084 5.898165 34 H 4.704719 2.636489 1.919518 2.479501 3.009349 35 H 4.634415 2.753577 2.157479 1.089607 2.153862 36 H 7.918828 5.584724 5.821975 4.936892 5.688604 37 H 8.707689 6.489576 6.815513 6.306824 7.009114 38 H 10.311830 8.253963 8.534822 8.253652 8.805276 39 H 9.001644 7.130945 6.869963 7.025346 7.144861 40 H 7.109960 4.979816 4.552361 4.566395 4.737599 41 H 4.531318 3.894747 2.722406 3.780364 3.654288 42 H 5.438294 6.153166 5.413616 6.115857 6.037373 43 H 4.437384 5.042180 4.676268 5.095392 5.453631 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157230 2.846464 4.213118 46 H 6.183672 4.175039 2.772091 2.157870 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714140 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761308 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722774 10.258219 6.734812 27 C 4.828117 7.187913 6.530278 10.534335 7.363076 28 C 6.071574 8.466909 7.874887 11.877209 8.739275 29 C 6.522921 8.911651 8.507852 12.898831 9.517895 30 C 5.829169 8.135098 7.910540 12.682278 9.047108 31 C 4.500107 6.782042 6.560220 11.426415 7.714706 32 H 7.059226 8.501393 7.732736 10.104678 8.038697 33 H 5.474137 7.182648 7.017630 11.440394 8.010775 34 H 2.470337 4.214157 3.203510 7.088259 3.802760 35 H 2.117633 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825389 2.718477 2.721971 4.570559 2.155810 38 H 6.851478 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876056 4.619403 2.667717 3.397226 40 H 3.756318 4.032652 2.677034 4.580276 2.144399 41 H 4.847956 7.102636 6.268692 9.801411 6.920516 42 H 7.580114 9.971412 9.579860 13.921147 10.586349 43 H 6.474606 8.684669 8.601624 13.555063 9.809005 44 H 3.044624 4.662573 4.599617 9.535411 5.744033 45 H 2.631770 3.929862 3.455219 7.854335 4.314547 46 H 2.745161 4.782388 4.140479 8.473134 5.014405 47 H 2.699089 4.526490 4.395799 9.382232 5.560872 48 H 3.427878 5.713610 5.374973 10.150559 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015546 9.053881 8.999574 7.885032 6.674433 27 C 8.706658 9.618990 9.369386 8.139034 7.046749 28 C 10.083645 11.000474 10.732932 9.484236 8.412840 29 C 10.820411 11.833993 11.694232 10.505091 9.356401 30 C 10.279646 11.387084 11.407669 10.316498 9.085667 31 C 8.923661 10.050487 10.126491 9.084961 7.825985 32 H 8.966029 9.529707 9.243934 8.345798 7.704975 33 H 8.978241 10.028571 10.214727 9.380353 8.252599 34 H 5.149256 6.027635 5.844142 4.703368 3.517860 35 H 6.802477 8.064209 8.377842 7.511493 6.139662 36 H 2.909834 4.235137 5.267317 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286429 9.087102 8.705367 7.418596 6.423735 42 H 11.894971 12.899891 12.734365 11.525816 10.396841 43 H 10.990526 12.148175 12.253525 11.212314 9.951649 44 H 6.708008 7.877738 8.206652 7.445497 6.197665 45 H 5.310535 6.356040 6.568137 5.796657 4.630884 46 H 6.362724 7.338461 7.212640 6.061751 4.842044 47 H 6.749202 7.894662 8.044748 7.085164 5.784586 48 H 7.780696 8.868329 8.852759 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138643 5.137655 5.712883 6.259623 6.255191 33 H 3.393896 4.307499 4.737147 4.448512 3.557997 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234996 8.256594 9.528858 9.938521 9.113537 37 H 8.326276 9.154270 10.513628 11.135783 10.472822 38 H 10.034515 10.646453 12.028846 12.830305 12.335257 39 H 8.101012 8.172754 9.469640 10.584631 10.536083 40 H 5.845598 6.097630 7.445835 8.444676 8.270152 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360038 3.611722 4.716609 5.485245 5.324340 47 H 3.995951 4.611063 5.522608 5.912990 5.448138 48 H 2.664144 3.038879 3.795286 4.214905 3.949875 31 32 33 34 35 31 C 0.000000 32 H 5.717601 0.000000 33 H 2.932028 4.152755 0.000000 34 H 4.416203 5.388299 5.246260 0.000000 35 H 2.804265 7.004588 4.399255 3.488744 0.000000 36 H 7.763677 9.348820 8.016717 5.250533 5.199777 37 H 9.098748 9.414911 9.050847 5.696821 6.828839 38 H 10.984112 10.351076 10.832971 7.057652 8.936634 39 H 9.377304 8.350001 9.752806 4.963891 8.038057 40 H 7.067226 7.169636 7.724633 2.690965 5.585007 41 H 3.358322 5.064651 5.006787 3.154352 4.414025 42 H 3.376736 6.943205 5.222281 6.904329 5.947166 43 H 2.129381 6.933909 3.785072 6.532442 4.530476 44 H 2.971961 5.153377 2.541291 3.533726 2.451194 45 H 4.130997 4.682283 3.705195 2.395456 3.255558 46 H 4.353273 7.438490 6.391969 2.552903 3.054030 47 H 4.500949 8.579685 6.691639 3.837273 2.508573 48 H 3.199566 7.595271 5.774927 3.652596 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263605 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844814 10.138262 7.348346 5.422618 42 H 10.993725 12.213787 13.900977 11.566643 9.466195 43 H 9.610350 11.099139 13.062671 11.485652 9.182379 44 H 5.522588 6.719532 8.685187 7.983073 5.777137 45 H 4.826484 5.503206 7.206643 6.318430 4.272176 46 H 5.800006 6.802135 8.358513 6.287355 3.970873 47 H 5.429662 6.936593 8.818317 7.499800 5.133145 48 H 6.718197 8.072396 9.857014 7.990538 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371494 6.436909 6.187921 4.651642 4.331921 47 H 4.720203 6.816430 6.074739 4.766718 4.906403 48 H 3.315800 5.103997 4.705282 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492300203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6093779280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000034 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3492 3278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000088 0.000005728 0.000002236 2 9 0.000002783 0.000004399 0.000002089 3 9 -0.000002842 -0.000002382 -0.000001210 4 8 -0.000001157 -0.000001293 -0.000000580 5 7 0.000004796 -0.000001403 0.000000167 6 7 0.000004727 -0.000003759 -0.000000920 7 7 0.000007379 -0.000003095 -0.000000219 8 7 -0.000001534 0.000001314 0.000000249 9 7 -0.000003759 -0.000007384 -0.000003427 10 6 0.000006116 -0.000004755 -0.000001106 11 6 0.000006615 -0.000000682 0.000000370 12 6 0.000003106 0.000000438 0.000000588 13 6 0.000000372 0.000000794 0.000000402 14 6 -0.000001135 0.000003176 0.000001165 15 6 -0.000004050 0.000003410 0.000000873 16 6 -0.000000801 0.000002961 0.000001274 17 6 -0.000000376 0.000004059 0.000001565 18 6 -0.000001115 0.000001802 0.000000211 19 6 -0.000003039 -0.000006034 -0.000002509 20 6 -0.000001616 -0.000000235 -0.000000263 21 6 -0.000000871 -0.000000073 0.000000053 22 6 -0.000001296 -0.000001879 -0.000000954 23 6 -0.000002778 -0.000003921 -0.000001937 24 6 -0.000003545 -0.000004228 -0.000002016 25 6 -0.000002724 -0.000002458 -0.000001305 26 6 0.000000219 0.000000781 0.000000439 27 6 -0.000001121 -0.000000922 -0.000000655 28 6 -0.000001392 -0.000000732 -0.000000479 29 6 -0.000000030 0.000001008 0.000000427 30 6 0.000001470 0.000002732 0.000001048 31 6 0.000001361 0.000002713 0.000001080 32 1 0.000006592 -0.000006701 -0.000001807 33 1 0.000006812 0.000000862 0.000001164 34 1 -0.000001318 -0.000001194 -0.000000639 35 1 -0.000000153 0.000004807 0.000001803 36 1 0.000000137 0.000004872 0.000001930 37 1 0.000000143 0.000001639 0.000000629 38 1 -0.000000778 -0.000001683 -0.000000751 39 1 -0.000004468 -0.000005856 -0.000002797 40 1 -0.000003561 -0.000002523 -0.000001405 41 1 -0.000002322 -0.000002250 -0.000001144 42 1 -0.000000193 0.000001041 0.000000428 43 1 0.000002420 0.000004159 0.000001935 44 1 0.000004013 0.000002350 0.000001375 45 1 0.000003165 0.000000068 0.000000415 46 1 -0.000005079 0.000001774 0.000000068 47 1 -0.000005019 0.000005044 0.000001337 48 1 -0.000004242 0.000003511 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007384 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000062 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -1.96D-11 DEPred=-2.15D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00237 0.00286 0.00351 0.00699 Eigenvalues --- 0.00843 0.01135 0.01367 0.01692 0.01752 Eigenvalues --- 0.01829 0.01893 0.01965 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02299 0.02312 0.02318 0.02327 0.02548 Eigenvalues --- 0.02605 0.02698 0.03841 0.04542 0.04738 Eigenvalues --- 0.04860 0.04991 0.05384 0.05464 0.05599 Eigenvalues --- 0.05697 0.05954 0.06004 0.06552 0.07036 Eigenvalues --- 0.07581 0.08309 0.08517 0.09615 0.12755 Eigenvalues --- 0.14864 0.15559 0.15796 0.15897 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16020 0.16084 0.16164 0.16490 0.17139 Eigenvalues --- 0.19215 0.19502 0.20696 0.22058 0.22268 Eigenvalues --- 0.22822 0.22932 0.23107 0.23652 0.24054 Eigenvalues --- 0.24267 0.24663 0.24957 0.25001 0.25159 Eigenvalues --- 0.25252 0.25766 0.25959 0.26433 0.26450 Eigenvalues --- 0.29559 0.30018 0.30532 0.31344 0.32530 Eigenvalues --- 0.33697 0.34183 0.34827 0.34948 0.34999 Eigenvalues --- 0.35061 0.35121 0.35360 0.35844 0.35950 Eigenvalues --- 0.35989 0.35999 0.36039 0.36083 0.36192 Eigenvalues --- 0.36421 0.36492 0.36639 0.37198 0.38562 Eigenvalues --- 0.39135 0.40282 0.41410 0.42387 0.42930 Eigenvalues --- 0.43165 0.43780 0.46092 0.46239 0.46885 Eigenvalues --- 0.47060 0.47365 0.47624 0.48014 0.48309 Eigenvalues --- 0.48841 0.49494 0.50630 0.52258 0.52837 Eigenvalues --- 0.53540 0.53837 0.54573 0.55845 0.60192 Eigenvalues --- 0.63766 0.67530 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.87115106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93497489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 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0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000039 0.000004 NO Predicted change in Energy=-2.370241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103212 6.706991 2 9 0 -1.697895 11.030889 3.033319 3 9 0 2.321194 9.169587 -0.074194 4 8 0 1.177295 8.315282 4.492406 5 7 0 1.079630 11.286686 4.980747 6 7 0 2.365472 11.070321 5.325328 7 7 0 2.158480 13.025128 4.211853 8 7 0 -0.480523 7.326296 6.511772 9 7 0 3.577075 4.015031 12.028566 10 6 0 2.968279 12.140121 4.843941 11 6 0 0.977164 12.448418 4.315638 12 6 0 0.046917 10.313803 5.240875 13 6 0 0.063481 9.133603 4.239532 14 6 0 -1.258145 8.319278 4.395897 15 6 0 -1.262543 7.089607 3.487102 16 6 0 -1.427919 7.895394 5.824338 17 6 0 -2.170526 7.374872 8.072308 18 6 0 -0.877210 7.027838 7.795477 19 6 0 2.820740 4.525164 11.313050 20 6 0 0.069094 6.385300 8.712481 21 6 0 -0.209384 6.270692 10.078583 22 6 0 0.686356 5.659792 10.934060 23 6 0 1.889810 5.153199 10.432542 24 6 0 2.181377 5.264861 9.070370 25 6 0 1.275709 5.875504 8.223208 26 6 0 0.192788 9.629637 2.811921 27 6 0 1.221357 9.171552 1.995044 28 6 0 1.317752 9.627884 0.693665 29 6 0 0.424150 10.533362 0.153404 30 6 0 -0.604208 11.000363 0.960196 31 6 0 -0.697877 10.542421 2.259057 32 1 0 4.028986 12.289468 4.960006 33 1 0 0.037358 12.824348 3.947001 34 1 0 0.991752 7.853982 5.328308 35 1 0 -2.085136 8.975114 4.125326 36 1 0 -2.727351 7.232255 8.982042 37 1 0 -1.127601 6.672446 10.482505 38 1 0 0.464469 5.577872 11.987994 39 1 0 3.110690 4.872348 8.683962 40 1 0 1.494910 5.956723 7.169169 41 1 0 1.937664 8.464633 2.381733 42 1 0 0.534653 10.864798 -0.868129 43 1 0 -1.328728 11.713599 0.596339 44 1 0 -0.907555 10.831516 5.209487 45 1 0 0.199165 9.921047 6.243319 46 1 0 -0.412144 6.452165 3.721675 47 1 0 -2.178090 6.518170 3.627612 48 1 0 -1.197701 7.387435 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382610 3.401845 5.619255 3.012850 0.000000 6 N 6.202031 4.665384 5.724473 3.113802 1.348681 7 N 7.487682 4.498617 5.767310 4.819137 2.185702 8 N 2.551100 5.225480 7.390689 2.793616 4.523583 9 N 9.328366 12.568294 13.214517 9.002488 10.430050 10 C 7.364419 5.126590 5.781942 4.237995 2.077032 11 C 6.296972 3.287807 5.641611 4.141753 1.342568 12 C 3.966836 2.903771 5.893346 2.414963 1.442451 13 C 3.993448 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822663 15 C 3.752976 3.991134 5.463727 2.909592 5.033113 16 C 1.731160 4.206424 7.104371 2.955924 4.301199 17 C 1.711866 6.243497 9.474283 4.990789 5.951769 18 C 2.538383 6.275037 8.760627 4.097411 5.467149 19 C 8.171579 11.458467 12.308108 7.974151 9.425906 20 C 3.975438 7.546962 9.488407 4.770951 6.242645 21 C 4.688189 8.631969 10.857546 6.108076 7.267027 22 C 6.059615 9.846575 11.669319 6.984808 8.201130 23 C 6.749029 10.107787 11.256508 6.766954 8.246098 24 C 6.283987 9.205531 9.944319 5.592048 7.362149 25 C 4.971897 7.896535 8.988375 4.458821 6.311331 26 C 5.204123 2.363727 3.615442 2.349642 2.869862 27 C 6.352221 3.613472 2.343372 2.640446 3.661735 28 C 7.503065 4.066513 1.344075 4.021578 4.602977 29 C 7.740950 3.611719 2.347437 4.930928 4.929543 30 C 6.833864 2.344126 3.602732 4.781205 4.368309 31 C 5.531240 1.355772 4.055061 3.669369 3.334825 32 H 8.283926 6.171978 6.163877 4.913751 3.115238 33 H 6.208861 2.657520 5.894336 4.682799 2.125880 34 H 4.138692 4.753306 5.717102 0.972602 3.451374 35 H 2.844896 2.359798 6.090117 3.348669 4.011341 36 H 2.442362 7.132791 10.547818 6.047812 6.851414 37 H 4.410463 8.649372 11.383048 6.625159 7.512152 38 H 6.753030 10.705018 12.721801 8.011577 9.059277 39 H 7.106786 9.642607 9.787485 5.758554 7.680022 40 H 4.915182 7.283297 7.966903 3.581722 5.776691 41 H 6.501271 4.497501 2.583724 2.248424 3.931295 42 H 8.764897 4.498128 2.587625 5.970625 5.889342 43 H 7.269938 2.557587 4.499282 5.745264 5.020506 44 H 3.696798 2.323810 6.411249 3.345480 2.051439 45 H 3.624968 3.890332 6.706613 2.569225 2.057735 46 H 4.223787 4.805382 5.409634 2.567401 5.213756 47 H 3.538337 4.576942 6.401323 3.903343 5.931481 48 H 4.648442 3.724842 4.678736 3.271870 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688097 0.000000 9 N 9.807063 12.012296 7.606812 0.000000 10 C 1.318932 1.355930 6.152138 10.863082 0.000000 11 C 2.201369 1.318663 5.760555 11.720529 2.082952 12 C 2.440317 3.587320 3.289160 9.910059 3.468047 13 C 3.198279 4.419700 2.953875 9.960631 4.224016 14 C 4.643563 5.818266 2.463258 10.008173 5.715089 15 C 5.691014 6.889054 3.133082 10.287445 6.726705 16 C 4.971819 6.463477 1.301537 8.865643 6.189139 17 C 6.463553 8.097456 2.300814 7.744380 7.716040 18 C 5.740931 7.617431 1.376349 6.843734 7.045196 19 C 8.882520 11.095719 6.465056 1.159414 9.992933 20 C 6.220577 8.289060 2.455743 5.377780 7.515906 21 C 7.229091 9.254605 3.729606 4.819514 8.482288 22 C 7.971896 10.079850 4.867799 3.501348 9.181034 23 C 7.830850 10.036753 5.070825 2.586422 9.011805 24 C 6.911049 9.155733 4.228669 3.501567 8.108706 25 C 6.047430 8.245446 2.849238 4.820622 7.316397 26 C 3.621234 4.165706 4.409946 11.310338 4.258519 27 C 4.000639 4.543400 5.167417 11.524351 4.469939 28 C 4.962927 4.962432 6.510106 12.848682 5.124487 29 C 5.550302 5.068313 7.178617 13.908595 5.572738 30 C 5.279988 4.722858 6.658383 13.739971 5.398629 31 C 4.366326 4.258641 5.336318 12.503013 4.761825 32 H 2.094531 2.144697 6.883076 10.891972 1.077440 33 H 3.224362 2.147002 6.088910 12.467772 3.140536 34 H 3.497420 5.417423 1.961284 8.143395 4.744708 35 H 5.063380 5.866718 3.314892 10.914406 6.005888 36 H 7.351133 8.954520 3.340556 7.705688 8.582029 37 H 7.624916 9.511886 4.075899 5.620154 8.858053 38 H 8.841489 10.899526 5.825719 3.483165 10.018466 39 H 7.088768 9.347421 4.861797 3.484090 8.221105 40 H 5.505134 7.690799 2.492034 5.631990 6.768450 41 H 3.954412 4.918964 4.919417 10.749326 4.542449 42 H 6.461660 5.754134 8.247091 14.916446 6.338512 43 H 6.035251 5.191596 7.413517 14.629787 6.057088 44 H 3.283771 3.899715 3.763624 10.633729 4.107086 45 H 2.618477 4.195365 2.695696 8.930867 3.814517 46 H 5.622652 7.074759 2.924623 9.531942 6.711154 47 H 6.651937 7.841408 3.442845 10.486355 7.718219 48 H 5.879853 6.795546 4.132804 11.228149 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439274 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866823 3.896902 2.549982 1.529058 0.000000 16 C 5.365690 2.892105 2.503807 1.499649 2.477764 17 C 7.054176 4.644500 4.772222 3.903889 4.682940 18 C 6.703034 4.263516 4.238383 3.656511 4.326013 19 C 10.730354 8.835935 8.881151 8.881420 9.192118 20 C 7.544417 5.242679 5.249808 4.912712 5.438188 21 C 8.531338 6.309980 6.508858 6.131030 6.725131 22 C 9.485437 7.381128 7.567829 7.321306 7.829416 23 C 9.563977 7.548608 7.585016 7.508313 7.869317 24 C 8.698339 6.686760 6.541380 6.558237 6.809050 25 C 7.652544 5.486596 5.287190 5.200073 5.508853 26 C 3.289671 2.527683 1.516853 2.516193 3.004265 27 C 4.022765 3.635859 2.525835 3.555052 3.567982 28 C 4.603271 4.771020 3.793505 4.696192 4.572097 29 C 4.614917 5.106160 4.334264 5.072576 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702411 31 C 3.266208 3.081920 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118965 6.635841 7.563616 33 H 1.077243 2.824365 3.702412 4.709086 5.898178 34 H 4.704738 2.636490 1.919519 2.479502 3.009344 35 H 4.634409 2.753578 2.157480 1.089607 2.153863 36 H 7.918782 5.584696 5.821965 4.936893 5.688618 37 H 8.707591 6.489504 6.815474 6.306814 7.009129 38 H 10.311756 8.253908 8.534793 8.253645 8.805287 39 H 9.001723 7.130987 6.869988 7.025350 7.144841 40 H 7.110049 4.979874 4.552398 4.566401 4.737572 41 H 4.531345 3.894746 2.722407 3.780367 3.654294 42 H 5.438301 6.153163 5.413616 6.115861 6.037385 43 H 4.437374 5.042177 4.676268 5.095394 5.453641 44 H 2.639224 1.086291 2.183262 2.663866 4.134550 45 H 3.272436 1.087350 2.157230 2.846469 4.213119 46 H 6.183690 4.175039 2.772094 2.157869 1.088363 47 H 6.752544 4.686161 3.498511 2.163458 1.088352 48 H 5.818386 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466030 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722769 10.258215 6.734808 27 C 4.828119 7.187911 6.530277 10.534333 7.363075 28 C 6.071577 8.466908 7.874886 11.877208 8.739275 29 C 6.522923 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135090 7.910534 12.682274 9.047103 31 C 4.500105 6.782032 6.560214 11.426410 7.714700 32 H 7.059233 8.501390 7.732749 10.104724 8.038721 33 H 5.474122 7.182597 7.017601 11.440382 8.010752 34 H 2.470338 4.214153 3.203507 7.088255 3.802757 35 H 2.117633 4.259899 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598731 2.934297 37 H 4.825382 2.718482 2.721970 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876052 4.619403 2.667716 3.397226 40 H 3.756321 4.032645 2.677032 4.580277 2.144398 41 H 4.847960 7.102637 6.268694 9.801411 6.920517 42 H 7.580116 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684659 8.601617 13.555058 9.808999 44 H 3.044607 4.662535 4.599590 9.535394 5.744010 45 H 2.631771 3.929841 3.455204 7.854323 4.314533 46 H 2.745159 4.782395 4.140477 8.473125 5.014400 47 H 2.699094 4.526513 4.395810 9.382235 5.560880 48 H 3.427879 5.713620 5.374974 10.150551 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015524 9.053862 8.999569 7.885045 6.674448 27 C 8.706642 9.618975 9.369384 8.139048 7.046766 28 C 10.083629 11.000459 10.732930 9.484251 8.412856 29 C 10.820393 11.833975 11.694229 10.505105 9.356416 30 C 10.279624 11.387064 11.407664 10.316511 9.085682 31 C 8.923637 10.050465 10.126485 9.084973 7.825999 32 H 8.966007 9.529696 9.243974 8.345889 7.705061 33 H 8.978173 10.028512 10.214712 9.380382 8.252629 34 H 5.149238 6.027619 5.844138 4.703380 3.517876 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080593 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087090 8.705367 7.418612 6.423753 42 H 11.894953 12.899874 12.734362 11.525830 10.396856 43 H 10.990502 12.148153 12.253519 11.212326 9.951662 44 H 6.707954 7.877691 8.206633 7.445506 6.197677 45 H 5.310486 6.355997 6.568124 5.796676 4.630910 46 H 6.362729 7.338464 7.212631 6.061731 4.842023 47 H 6.749228 7.894684 8.044752 7.085149 5.784569 48 H 7.780700 8.868330 8.852752 7.736733 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137624 5.712835 6.259566 6.255139 33 H 3.393927 4.307541 4.737192 4.448550 3.558024 34 H 3.181745 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256592 9.528856 9.938516 9.113528 37 H 8.326240 9.154241 10.513599 11.135750 10.472783 38 H 10.034487 10.646430 12.028822 12.830278 12.335227 39 H 8.101038 8.172781 9.469667 10.584658 10.536109 40 H 5.845633 6.097665 7.445869 8.444709 8.270184 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668848 6.124754 5.451763 46 H 3.360048 3.611737 4.716628 5.485263 5.324355 47 H 3.995953 4.611069 5.522616 5.912998 5.448144 48 H 2.664146 3.038882 3.795293 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717564 0.000000 33 H 2.932050 4.152755 0.000000 34 H 4.416204 5.388318 5.246277 0.000000 35 H 2.804265 7.004580 4.399248 3.488746 0.000000 36 H 7.763665 9.348811 8.016655 5.250528 5.199778 37 H 9.098707 9.414846 9.050737 5.696792 6.828827 38 H 10.984080 10.351035 10.832885 7.057629 8.936626 39 H 9.377330 8.350137 9.752870 4.963915 8.038063 40 H 7.067258 7.169770 7.724707 2.691009 5.585015 41 H 3.358322 5.064630 5.006829 3.154354 4.414026 42 H 3.376736 6.943141 5.222319 6.904331 5.947167 43 H 2.129381 6.933853 3.785088 6.532443 4.530475 44 H 2.971966 5.153378 2.541281 3.533722 2.451190 45 H 4.130997 4.682290 3.705187 2.395454 3.255567 46 H 4.353285 7.438495 6.391990 2.552897 3.054031 47 H 4.500952 8.579683 6.691644 3.837272 2.508571 48 H 3.199574 7.595254 5.774948 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449342 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844789 10.138242 7.348373 5.422655 42 H 10.993721 12.213754 13.900950 11.566670 9.466227 43 H 9.610339 11.099098 13.062638 11.485678 9.182410 44 H 5.522545 6.719450 8.685124 7.983104 5.777179 45 H 4.826459 5.503128 7.206584 6.318471 4.272238 46 H 5.800015 6.802148 8.358521 6.287326 3.970835 47 H 5.429688 6.936633 8.818348 7.499773 5.133106 48 H 6.718210 8.072407 9.857020 7.990516 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715570 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371509 6.436929 6.187935 4.651637 4.331920 47 H 4.720209 6.816439 6.074744 4.766711 4.906408 48 H 3.315798 5.104010 4.705296 4.427656 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500212033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101690965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000038 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2895 2722. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000117 0.000005666 0.000002236 2 9 0.000003016 0.000004222 0.000001951 3 9 -0.000002664 -0.000002485 -0.000001340 4 8 -0.000000841 -0.000001373 -0.000000731 5 7 0.000004616 -0.000001263 0.000000159 6 7 0.000004528 -0.000003709 -0.000000876 7 7 0.000007647 -0.000003146 -0.000000271 8 7 -0.000001437 0.000001255 0.000000314 9 7 -0.000003566 -0.000007538 -0.000003265 10 6 0.000006261 -0.000004503 -0.000001121 11 6 0.000006351 -0.000001244 0.000000362 12 6 0.000003182 0.000000724 0.000000617 13 6 -0.000000054 0.000000803 0.000000288 14 6 -0.000001045 0.000003246 0.000000998 15 6 -0.000004110 0.000003393 0.000000783 16 6 -0.000000945 0.000003313 0.000001069 17 6 -0.000000209 0.000004058 0.000001522 18 6 -0.000001070 0.000001647 0.000000755 19 6 -0.000003327 -0.000005796 -0.000002770 20 6 -0.000001651 -0.000000251 -0.000000323 21 6 -0.000000893 0.000000006 -0.000000213 22 6 -0.000001498 -0.000001870 -0.000000849 23 6 -0.000002566 -0.000004076 -0.000001795 24 6 -0.000003376 -0.000004200 -0.000002096 25 6 -0.000003060 -0.000002279 -0.000001274 26 6 0.000000115 0.000000874 0.000000305 27 6 -0.000001353 -0.000000855 -0.000000351 28 6 -0.000001417 -0.000000685 -0.000000476 29 6 -0.000000055 0.000001001 0.000000371 30 6 0.000001281 0.000002750 0.000001405 31 6 0.000001447 0.000002610 0.000001192 32 1 0.000006587 -0.000006751 -0.000001778 33 1 0.000006882 0.000000979 0.000001209 34 1 -0.000001397 -0.000001220 -0.000000583 35 1 -0.000000077 0.000004734 0.000001847 36 1 0.000000122 0.000004872 0.000001871 37 1 0.000000189 0.000001503 0.000000625 38 1 -0.000000805 -0.000001718 -0.000000742 39 1 -0.000004416 -0.000005856 -0.000002819 40 1 -0.000003489 -0.000002535 -0.000001396 41 1 -0.000002298 -0.000002293 -0.000001149 42 1 -0.000000186 0.000001057 0.000000353 43 1 0.000002428 0.000004172 0.000001885 44 1 0.000004171 0.000002373 0.000001448 45 1 0.000003153 0.000000056 0.000000385 46 1 -0.000005039 0.000001762 0.000000073 47 1 -0.000004994 0.000005076 0.000001351 48 1 -0.000004253 0.000003493 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007647 RMS 0.000002803 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 0.000000057 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 1.68D-11 DEPred=-2.37D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00230 0.00311 0.00355 0.00696 Eigenvalues --- 0.00844 0.01137 0.01374 0.01691 0.01750 Eigenvalues --- 0.01825 0.01890 0.01965 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02244 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02299 0.02312 0.02318 0.02328 0.02560 Eigenvalues --- 0.02611 0.02694 0.03846 0.04545 0.04739 Eigenvalues --- 0.04860 0.04981 0.05372 0.05463 0.05600 Eigenvalues --- 0.05697 0.05950 0.05982 0.06561 0.06995 Eigenvalues --- 0.07592 0.08330 0.08513 0.09613 0.12762 Eigenvalues --- 0.14932 0.15525 0.15817 0.15894 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16086 0.16165 0.16504 0.17141 Eigenvalues --- 0.19191 0.19520 0.20678 0.22056 0.22237 Eigenvalues --- 0.22832 0.22892 0.23106 0.23656 0.24041 Eigenvalues --- 0.24260 0.24648 0.24959 0.25001 0.25140 Eigenvalues --- 0.25246 0.25761 0.25977 0.26411 0.26468 Eigenvalues --- 0.29562 0.30025 0.30515 0.31311 0.32559 Eigenvalues --- 0.33718 0.34191 0.34821 0.34948 0.35004 Eigenvalues --- 0.35064 0.35125 0.35359 0.35845 0.35949 Eigenvalues --- 0.35988 0.36000 0.36038 0.36082 0.36196 Eigenvalues --- 0.36420 0.36492 0.36634 0.37199 0.38515 Eigenvalues --- 0.39150 0.40375 0.41405 0.42398 0.42927 Eigenvalues --- 0.43151 0.43779 0.46101 0.46241 0.46877 Eigenvalues --- 0.47138 0.47381 0.47624 0.48005 0.48313 Eigenvalues --- 0.48842 0.49533 0.50615 0.52244 0.52811 Eigenvalues --- 0.53528 0.53848 0.54591 0.55804 0.60177 Eigenvalues --- 0.63685 0.67456 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.71643115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85604007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79724 -0.00000 0.00000 -0.00001 -0.00001 2.79723 D16 0.75027 -0.00000 0.00000 -0.00001 -0.00001 0.75026 D17 1.70802 -0.00000 0.00000 -0.00001 -0.00001 1.70801 D18 -0.43057 -0.00000 0.00000 -0.00001 -0.00001 -0.43059 D19 -2.47754 -0.00000 0.00000 -0.00001 -0.00001 -2.47756 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000037 0.000004 NO Predicted change in Energy=-2.174455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103195 6.706989 2 9 0 -1.697893 11.030900 3.033322 3 9 0 2.321171 9.169566 -0.074204 4 8 0 1.177290 8.315284 4.492404 5 7 0 1.079647 11.286683 4.980745 6 7 0 2.365484 11.070309 5.325340 7 7 0 2.158521 13.025105 4.211839 8 7 0 -0.480522 7.326310 6.511779 9 7 0 3.577085 4.015051 12.028571 10 6 0 2.968305 12.140099 4.843947 11 6 0 0.977198 12.448408 4.315621 12 6 0 0.046924 10.313811 5.240874 13 6 0 0.063478 9.133609 4.239532 14 6 0 -1.258149 8.319290 4.395903 15 6 0 -1.262558 7.089620 3.487106 16 6 0 -1.427921 7.895403 5.824344 17 6 0 -2.170535 7.374852 8.072305 18 6 0 -0.877213 7.027836 7.795479 19 6 0 2.820747 4.525179 11.313055 20 6 0 0.069092 6.385301 8.712484 21 6 0 -0.209414 6.270635 10.078575 22 6 0 0.686329 5.659739 10.934052 23 6 0 1.889814 5.153210 10.432547 24 6 0 2.181409 5.264929 9.070385 25 6 0 1.275738 5.875566 8.223222 26 6 0 0.192781 9.629639 2.811920 27 6 0 1.221345 9.171545 1.995040 28 6 0 1.317736 9.627873 0.693658 29 6 0 0.424135 10.533353 0.153399 30 6 0 -0.604216 11.000362 0.960193 31 6 0 -0.697882 10.542425 2.259056 32 1 0 4.029013 12.289436 4.960019 33 1 0 0.037399 12.824344 3.946973 34 1 0 0.991749 7.853988 5.328308 35 1 0 -2.085140 8.975129 4.125337 36 1 0 -2.727365 7.232223 8.982033 37 1 0 -1.127656 6.672336 10.482489 38 1 0 0.464418 5.577773 11.987978 39 1 0 3.110746 4.872465 8.683986 40 1 0 1.494963 5.956829 7.169192 41 1 0 1.937649 8.464624 2.381727 42 1 0 0.534634 10.864784 -0.868137 43 1 0 -1.328735 11.713600 0.596337 44 1 0 -0.907543 10.831533 5.209484 45 1 0 0.199167 9.921056 6.243318 46 1 0 -0.412158 6.452177 3.721671 47 1 0 -2.178105 6.518184 3.627624 48 1 0 -1.197725 7.387449 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849598 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382638 3.401854 5.619259 3.012843 0.000000 6 N 6.202049 4.665398 5.724497 3.113800 1.348681 7 N 7.487716 4.498632 5.767304 4.819123 2.185702 8 N 2.551100 5.225480 7.390687 2.793616 4.523577 9 N 9.328368 12.568295 13.214519 9.002491 10.430038 10 C 7.364443 5.126606 5.781959 4.237986 2.077032 11 C 6.297010 3.287816 5.641598 4.141739 1.342568 12 C 3.966862 2.903771 5.893348 2.414963 1.442451 13 C 3.993458 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066404 5.789331 2.437354 3.822663 15 C 3.752961 3.991131 5.463718 2.909593 5.033112 16 C 1.731160 4.206427 7.104368 2.955925 4.301202 17 C 1.711866 6.243511 9.474283 4.990796 5.951794 18 C 2.538384 6.275044 8.760627 4.097416 5.467157 19 C 8.171580 11.458468 12.308110 7.974154 9.425896 20 C 3.975438 7.546967 9.488408 4.770956 6.242647 21 C 4.688188 8.631992 10.857559 6.108097 7.267069 22 C 6.059615 9.846594 11.669332 6.984826 8.201163 23 C 6.749030 10.107790 11.256509 6.766957 8.246091 24 C 6.283989 9.205517 9.944307 5.592033 7.362103 25 C 4.971900 7.896519 8.988362 4.458803 6.311283 26 C 5.204130 2.363726 3.615442 2.349641 2.869865 27 C 6.352224 3.613472 2.343372 2.640445 3.661737 28 C 7.503067 4.066513 1.344076 4.021577 4.602983 29 C 7.740954 3.611719 2.347437 4.930927 4.929551 30 C 6.833872 2.344125 3.602732 4.781205 4.368319 31 C 5.531250 1.355772 4.055061 3.669369 3.334834 32 H 8.283946 6.171996 6.163904 4.913744 3.115238 33 H 6.208907 2.657525 5.894308 4.682784 2.125880 34 H 4.138696 4.753304 5.717101 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132807 10.547817 6.047820 6.851445 37 H 4.410462 8.649413 11.383073 6.625193 7.512229 38 H 6.753029 10.705048 12.721822 8.011603 9.059331 39 H 7.106788 9.642579 9.787461 5.758525 7.679945 40 H 4.915186 7.283265 7.966874 3.581678 5.776602 41 H 6.501270 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889351 43 H 7.269948 2.557587 4.499282 5.745263 5.020517 44 H 3.696837 2.323807 6.411246 3.345481 2.051440 45 H 3.624991 3.890330 6.706617 2.569228 2.057735 46 H 4.223775 4.805377 5.409617 2.567400 5.213751 47 H 3.538310 4.576942 6.401316 3.903343 5.931481 48 H 4.648427 3.724836 4.678731 3.271877 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688088 0.000000 9 N 9.807036 12.012272 7.606813 0.000000 10 C 1.318932 1.355930 6.152124 10.863050 0.000000 11 C 2.201369 1.318663 5.760550 11.720517 2.082952 12 C 2.440317 3.587320 3.289158 9.910058 3.468047 13 C 3.198284 4.419696 2.953874 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008176 5.715089 15 C 5.691017 6.889049 3.133089 10.287455 6.726705 16 C 4.971816 6.463480 1.301537 8.865644 6.189138 17 C 6.463567 8.097486 2.300813 7.744381 7.716059 18 C 5.740929 7.617440 1.376349 6.843735 7.045196 19 C 8.882495 11.095699 6.465057 1.159414 9.992904 20 C 6.220568 8.289060 2.455744 5.377781 7.515898 21 C 7.229123 9.254651 3.729609 4.819514 8.482325 22 C 7.971919 10.079886 4.867802 3.501348 9.181060 23 C 7.830830 10.036739 5.070826 2.586422 9.011782 24 C 6.910983 9.155671 4.228668 3.501567 8.108634 25 C 6.047365 8.245386 2.849236 4.820622 7.316328 26 C 3.621250 4.165704 4.409945 11.310339 4.258530 27 C 4.000657 4.543393 5.167415 11.524353 4.469950 28 C 4.962951 4.962429 6.510104 12.848684 5.124505 29 C 5.550328 5.068320 7.178616 13.908597 5.572762 30 C 5.280011 4.722870 6.658383 13.739972 5.398653 31 C 4.366345 4.258650 5.336318 12.503014 4.761843 32 H 2.094531 2.144697 6.883058 10.891929 1.077440 33 H 3.224362 2.147002 6.088912 12.467768 3.140536 34 H 3.497410 5.417408 1.961283 8.143398 4.744694 35 H 5.063382 5.866723 3.314892 10.914407 6.005892 36 H 7.351151 8.954558 3.340556 7.705691 8.582055 37 H 7.624985 9.511976 4.075906 5.620153 8.858132 38 H 8.841535 10.899590 5.825723 3.483165 10.018520 39 H 7.088666 9.347318 4.861794 3.484090 8.220991 40 H 5.505023 7.690693 2.492029 5.631989 6.768333 41 H 3.954427 4.918951 4.919414 10.749328 4.542454 42 H 6.461688 5.754142 8.247090 14.916448 6.338539 43 H 6.035275 5.191614 7.413517 14.629788 6.057115 44 H 3.283769 3.899717 3.763630 10.633733 4.107086 45 H 2.618472 4.195365 2.695692 8.930867 3.814514 46 H 5.622650 7.074746 2.924634 9.531958 6.711147 47 H 6.651938 7.841406 3.442848 10.486362 7.718219 48 H 5.879863 6.795543 4.132811 11.228163 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866818 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892110 2.503808 1.499649 2.477763 17 C 7.054209 4.644525 4.772231 3.903888 4.682929 18 C 6.703048 4.263528 4.238389 3.656513 4.326013 19 C 10.730345 8.835935 8.881153 8.881423 9.192128 20 C 7.544424 5.242687 5.249812 4.912714 5.438192 21 C 8.531387 6.310019 6.508880 6.131036 6.725125 22 C 9.485476 7.381159 7.567848 7.321312 7.829414 23 C 9.563972 7.548611 7.585019 7.508316 7.869325 24 C 8.698291 6.686733 6.541365 6.558237 6.809068 25 C 7.652497 5.486566 5.287174 5.200072 5.508872 26 C 3.289663 2.527683 1.516853 2.516191 3.004261 27 C 4.022752 3.635860 2.525834 3.555049 3.567975 28 C 4.603259 4.771021 3.793505 4.696189 4.572089 29 C 4.614912 5.106162 4.334264 5.072573 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702404 31 C 3.266209 3.081921 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118967 6.635841 7.563616 33 H 1.077243 2.824366 3.702404 4.709086 5.898171 34 H 4.704725 2.636488 1.919518 2.479501 3.009349 35 H 4.634413 2.753577 2.157479 1.089607 2.153862 36 H 7.918824 5.584724 5.821975 4.936892 5.688604 37 H 8.707680 6.489570 6.815511 6.306824 7.009116 38 H 10.311820 8.253955 8.534819 8.253651 8.805280 39 H 9.001641 7.130938 6.869961 7.025347 7.144867 40 H 7.109960 4.979811 4.552360 4.566397 4.737603 41 H 4.531329 3.894747 2.722406 3.780364 3.654288 42 H 5.438297 6.153165 5.413616 6.115858 6.037376 43 H 4.437380 5.042179 4.676268 5.095393 5.453634 44 H 2.639227 1.086291 2.183262 2.663871 4.134554 45 H 3.272438 1.087349 2.157230 2.846466 4.213119 46 H 6.183678 4.175039 2.772091 2.157870 1.088363 47 H 6.752542 4.686162 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015031 2.496365 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761308 2.479090 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258217 6.734812 27 C 4.828117 7.187914 6.530278 10.534335 7.363077 28 C 6.071575 8.466910 7.874888 11.877210 8.739276 29 C 6.522922 8.911651 8.507853 12.898831 9.517896 30 C 5.829170 8.135097 7.910539 12.682275 9.047107 31 C 4.500107 6.782042 6.560219 11.426412 7.714704 32 H 7.059229 8.501404 7.732744 10.104685 8.038706 33 H 5.474134 7.182639 7.017622 11.440381 8.010766 34 H 2.470338 4.214159 3.203511 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718477 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157532 5.876056 4.619403 2.667717 3.397226 40 H 3.756319 4.032652 2.677034 4.580276 2.144399 41 H 4.847957 7.102637 6.268694 9.801413 6.920518 42 H 7.580115 9.971412 9.579860 13.921147 10.586349 43 H 6.474606 8.684668 8.601622 13.555060 9.809003 44 H 3.044620 4.662568 4.599610 9.535399 5.744024 45 H 2.631772 3.929865 3.455217 7.854324 4.314541 46 H 2.745161 4.782388 4.140480 8.473140 5.014408 47 H 2.699090 4.526491 4.395802 9.382240 5.560877 48 H 3.427878 5.713610 5.374974 10.150563 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015544 9.053879 8.999572 7.885032 6.674433 27 C 8.706658 9.618990 9.369387 8.139035 7.046751 28 C 10.083645 11.000474 10.732933 9.484238 8.412842 29 C 10.820410 11.833991 11.694231 10.505092 9.356402 30 C 10.279644 11.387081 11.407667 10.316497 9.085667 31 C 8.923658 10.050483 10.126488 9.084959 7.825984 32 H 8.966039 9.529717 9.243942 8.345804 7.704982 33 H 8.978227 10.028557 10.214715 9.380346 8.252594 34 H 5.149256 6.027635 5.844141 4.703367 3.517859 35 H 6.802476 8.064208 8.377841 7.511493 6.139662 36 H 2.909834 4.235137 5.267317 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087103 8.705369 7.418599 6.423738 42 H 11.894970 12.899890 12.734365 11.525817 10.396842 43 H 10.990523 12.148171 12.253522 11.212313 9.951648 44 H 6.707998 7.877726 8.206641 7.445487 6.197657 45 H 5.310529 6.356032 6.568127 5.796647 4.630876 46 H 6.362727 7.338465 7.212645 6.061756 4.842049 47 H 6.749207 7.894669 8.044755 7.085171 5.784592 48 H 7.780698 8.868332 8.852763 7.736753 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138631 5.137641 5.712862 6.259599 6.255169 33 H 3.393910 4.307517 4.737166 4.448529 3.558009 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234996 8.256595 9.528858 9.938521 9.113537 37 H 8.326274 9.154270 10.513627 11.135781 10.472818 38 H 10.034513 10.646453 12.028845 12.830303 12.335254 39 H 8.101011 8.172755 9.469642 10.584633 10.536082 40 H 5.845599 6.097632 7.445838 8.444678 8.270153 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611724 4.716613 5.485249 5.324343 47 H 3.995951 4.611064 5.522610 5.912992 5.448140 48 H 2.664144 3.038880 3.795288 4.214908 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717586 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388303 5.246266 0.000000 35 H 2.804265 7.004584 4.399254 3.488745 0.000000 36 H 7.763676 9.348832 8.016706 5.250534 5.199777 37 H 9.098744 9.414921 9.050831 5.696821 6.828837 38 H 10.984108 10.351085 10.832954 7.057651 8.936633 39 H 9.377303 8.350006 9.752801 4.963890 8.038057 40 H 7.067226 7.169642 7.724632 2.690964 5.585009 41 H 3.358322 5.064640 5.006805 3.154353 4.414025 42 H 3.376736 6.943178 5.222298 6.904330 5.947166 43 H 2.129381 6.933886 3.785080 6.532442 4.530476 44 H 2.971963 5.153378 2.541287 3.533724 2.451193 45 H 4.130997 4.682286 3.705192 2.395454 3.255561 46 H 4.353276 7.438488 6.391977 2.552902 3.054030 47 H 4.500950 8.579682 6.691643 3.837273 2.508573 48 H 3.199568 7.595263 5.774936 3.652595 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263605 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844814 10.138263 7.348348 5.422621 42 H 10.993725 12.213785 13.900975 11.566645 9.466198 43 H 9.610349 11.099135 13.062667 11.485651 9.182380 44 H 5.522583 6.719521 8.685175 7.983064 5.777130 45 H 4.826487 5.503201 7.206635 6.318419 4.272169 46 H 5.800006 6.802137 8.358517 6.287361 3.970878 47 H 5.429663 6.936597 8.818323 7.499808 5.133151 48 H 6.718197 8.072398 9.857017 7.990543 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478325 7.181639 6.118504 1.767085 0.000000 46 H 3.371496 6.436913 6.187924 4.651640 4.331922 47 H 4.720203 6.816432 6.074741 4.766717 4.906405 48 H 3.315799 5.104000 4.705286 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494291871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095770914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000028 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000128 0.000005727 0.000002197 2 9 0.000002827 0.000004374 0.000002050 3 9 -0.000002807 -0.000002398 -0.000001247 4 8 -0.000001166 -0.000001304 -0.000000539 5 7 0.000004852 -0.000001120 0.000000040 6 7 0.000004754 -0.000003832 -0.000000847 7 7 0.000007129 -0.000003067 -0.000000304 8 7 -0.000001488 0.000001261 0.000000328 9 7 -0.000003691 -0.000007438 -0.000003369 10 6 0.000006220 -0.000004902 -0.000001001 11 6 0.000006479 -0.000000766 0.000000346 12 6 0.000003118 0.000000465 0.000000594 13 6 0.000000394 0.000000820 0.000000311 14 6 -0.000001123 0.000003184 0.000001163 15 6 -0.000004050 0.000003393 0.000000846 16 6 -0.000000972 0.000003079 0.000001139 17 6 -0.000000245 0.000004048 0.000001535 18 6 -0.000001113 0.000001721 0.000000435 19 6 -0.000003145 -0.000005958 -0.000002601 20 6 -0.000001642 -0.000000210 -0.000000283 21 6 -0.000000825 -0.000000062 -0.000000067 22 6 -0.000001334 -0.000001861 -0.000000942 23 6 -0.000002757 -0.000003941 -0.000001913 24 6 -0.000003525 -0.000004230 -0.000002047 25 6 -0.000002823 -0.000002425 -0.000001239 26 6 0.000000219 0.000000822 0.000000335 27 6 -0.000001245 -0.000000873 -0.000000525 28 6 -0.000001351 -0.000000780 -0.000000438 29 6 -0.000000054 0.000001034 0.000000379 30 6 0.000001388 0.000002751 0.000001155 31 6 0.000001458 0.000002613 0.000001153 32 1 0.000006644 -0.000006693 -0.000001788 33 1 0.000006927 0.000000840 0.000001196 34 1 -0.000001302 -0.000001170 -0.000000669 35 1 -0.000000144 0.000004782 0.000001824 36 1 0.000000134 0.000004866 0.000001923 37 1 0.000000148 0.000001627 0.000000637 38 1 -0.000000770 -0.000001691 -0.000000760 39 1 -0.000004466 -0.000005862 -0.000002792 40 1 -0.000003543 -0.000002534 -0.000001415 41 1 -0.000002326 -0.000002239 -0.000001161 42 1 -0.000000187 0.000001048 0.000000396 43 1 0.000002416 0.000004168 0.000001912 44 1 0.000004049 0.000002337 0.000001394 45 1 0.000003163 0.000000063 0.000000416 46 1 -0.000005083 0.000001778 0.000000065 47 1 -0.000005023 0.000005047 0.000001342 48 1 -0.000004245 0.000003507 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002803 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 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -3.00D-11 DEPred=-2.17D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00199 0.00236 0.00286 0.00350 0.00702 Eigenvalues --- 0.00842 0.01135 0.01371 0.01692 0.01750 Eigenvalues --- 0.01828 0.01891 0.01966 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02299 0.02312 0.02318 0.02328 0.02549 Eigenvalues --- 0.02606 0.02696 0.03838 0.04543 0.04737 Eigenvalues --- 0.04861 0.04993 0.05383 0.05460 0.05599 Eigenvalues --- 0.05697 0.05951 0.06000 0.06550 0.07017 Eigenvalues --- 0.07583 0.08309 0.08517 0.09612 0.12755 Eigenvalues --- 0.14855 0.15550 0.15798 0.15897 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16084 0.16164 0.16490 0.17145 Eigenvalues --- 0.19212 0.19502 0.20694 0.22057 0.22264 Eigenvalues --- 0.22819 0.22927 0.23109 0.23658 0.24055 Eigenvalues --- 0.24270 0.24665 0.24960 0.25001 0.25160 Eigenvalues --- 0.25251 0.25766 0.25967 0.26413 0.26459 Eigenvalues --- 0.29555 0.30012 0.30525 0.31314 0.32536 Eigenvalues --- 0.33708 0.34187 0.34828 0.34948 0.34999 Eigenvalues --- 0.35060 0.35121 0.35357 0.35844 0.35950 Eigenvalues --- 0.35989 0.36001 0.36038 0.36081 0.36192 Eigenvalues --- 0.36424 0.36491 0.36643 0.37221 0.38553 Eigenvalues --- 0.39144 0.40306 0.41405 0.42405 0.42930 Eigenvalues --- 0.43157 0.43762 0.46094 0.46237 0.46867 Eigenvalues --- 0.47067 0.47365 0.47625 0.48014 0.48312 Eigenvalues --- 0.48841 0.49495 0.50616 0.52239 0.52835 Eigenvalues --- 0.53535 0.53839 0.54572 0.55847 0.60203 Eigenvalues --- 0.63737 0.67529 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.41568976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99247841D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 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0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 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 0.000040 0.000004 NO Predicted change in Energy=-2.034466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103217 6.706993 2 9 0 -1.697898 11.030886 3.033316 3 9 0 2.321195 9.169587 -0.074193 4 8 0 1.177296 8.315286 4.492408 5 7 0 1.079627 11.286690 4.980747 6 7 0 2.365468 11.070326 5.325336 7 7 0 2.158479 13.025128 4.211851 8 7 0 -0.480522 7.326296 6.511772 9 7 0 3.577073 4.015022 12.028562 10 6 0 2.968276 12.140126 4.843948 11 6 0 0.977163 12.448418 4.315633 12 6 0 0.046914 10.313806 5.240874 13 6 0 0.063481 9.133605 4.239532 14 6 0 -1.258143 8.319278 4.395897 15 6 0 -1.262539 7.089606 3.487104 16 6 0 -1.427918 7.895396 5.824339 17 6 0 -2.170523 7.374877 8.072310 18 6 0 -0.877208 7.027840 7.795478 19 6 0 2.820739 4.525156 11.313047 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209381 6.270696 10.078584 22 6 0 0.686358 5.659793 10.934060 23 6 0 1.889809 5.153195 10.432541 24 6 0 2.181374 5.264853 9.070367 25 6 0 1.275707 5.875498 8.223206 26 6 0 0.192788 9.629638 2.811921 27 6 0 1.221358 9.171553 1.995045 28 6 0 1.317753 9.627884 0.693665 29 6 0 0.424149 10.533359 0.153403 30 6 0 -0.604210 11.000359 0.960193 31 6 0 -0.697879 10.542419 2.259055 32 1 0 4.028983 12.289474 4.960017 33 1 0 0.037359 12.824346 3.946990 34 1 0 0.991753 7.853986 5.328309 35 1 0 -2.085136 8.975112 4.125325 36 1 0 -2.727348 7.232261 8.982044 37 1 0 -1.127595 6.672453 10.482507 38 1 0 0.464473 5.577875 11.987995 39 1 0 3.110684 4.872336 8.683958 40 1 0 1.494906 5.956715 7.169167 41 1 0 1.937666 8.464637 2.381735 42 1 0 0.534651 10.864794 -0.868131 43 1 0 -1.328731 11.713594 0.596335 44 1 0 -0.907558 10.831518 5.209484 45 1 0 0.199161 9.921051 6.243318 46 1 0 -0.412139 6.452166 3.721678 47 1 0 -2.178085 6.518167 3.627615 48 1 0 -1.197697 7.387433 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382605 3.401848 5.619256 3.012848 0.000000 6 N 6.202024 4.665389 5.724480 3.113802 1.348681 7 N 7.487678 4.498621 5.767309 4.819133 2.185702 8 N 2.551100 5.225481 7.390688 2.793617 4.523585 9 N 9.328366 12.568298 13.214516 9.002489 10.430057 10 C 7.364413 5.126595 5.781948 4.237993 2.077032 11 C 6.296970 3.287809 5.641607 4.141749 1.342568 12 C 3.966832 2.903771 5.893346 2.414963 1.442451 13 C 3.993446 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752978 3.991134 5.463727 2.909592 5.033113 16 C 1.731159 4.206423 7.104371 2.955924 4.301198 17 C 1.711866 6.243496 9.474283 4.990788 5.951766 18 C 2.538383 6.275037 8.760627 4.097411 5.467148 19 C 8.171579 11.458470 12.308107 7.974152 9.425912 20 C 3.975438 7.546963 9.488406 4.770952 6.242647 21 C 4.688189 8.631969 10.857544 6.108075 7.267027 22 C 6.059615 9.846576 11.669317 6.984808 8.201131 23 C 6.749028 10.107790 11.256507 6.766954 8.246102 24 C 6.283987 9.205535 9.944319 5.592050 7.362157 25 C 4.971897 7.896538 8.988375 4.458823 6.311337 26 C 5.204121 2.363727 3.615442 2.349642 2.869863 27 C 6.352221 3.613472 2.343372 2.640446 3.661736 28 C 7.503064 4.066513 1.344075 4.021578 4.602979 29 C 7.740949 3.611719 2.347437 4.930928 4.929545 30 C 6.833862 2.344125 3.602732 4.781205 4.368312 31 C 5.531238 1.355772 4.055061 3.669369 3.334828 32 H 8.283919 6.171984 6.163887 4.913750 3.115238 33 H 6.208860 2.657520 5.894326 4.682794 2.125880 34 H 4.138691 4.753306 5.717102 0.972602 3.451373 35 H 2.844896 2.359798 6.090117 3.348669 4.011342 36 H 2.442362 7.132789 10.547817 6.047811 6.851410 37 H 4.410463 8.649372 11.383046 6.625157 7.512148 38 H 6.753030 10.705019 12.721799 8.011576 9.059276 39 H 7.106786 9.642612 9.787485 5.758558 7.680033 40 H 4.915181 7.283300 7.966904 3.581727 5.776700 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889344 43 H 7.269936 2.557587 4.499282 5.745264 5.020509 44 H 3.696795 2.323810 6.411248 3.345480 2.051440 45 H 3.624961 3.890331 6.706614 2.569225 2.057735 46 H 4.223789 4.805382 5.409633 2.567401 5.213755 47 H 3.538341 4.576942 6.401322 3.903343 5.931481 48 H 4.648444 3.724843 4.678735 3.271870 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688098 0.000000 9 N 9.807067 12.012302 7.606811 0.000000 10 C 1.318932 1.355930 6.152138 10.863086 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289162 9.910066 3.468047 13 C 3.198281 4.419699 2.953876 9.960633 4.224017 14 C 4.643564 5.818266 2.463258 10.008172 5.715090 15 C 5.691016 6.889053 3.133080 10.287440 6.726706 16 C 4.971817 6.463476 1.301537 8.865643 6.189137 17 C 6.463546 8.097453 2.300814 7.744380 7.716034 18 C 5.740927 7.617430 1.376349 6.843734 7.045193 19 C 8.882523 11.095724 6.465056 1.159414 9.992936 20 C 6.220576 8.289061 2.455743 5.377780 7.515905 21 C 7.229085 9.254603 3.729605 4.819514 8.482283 22 C 7.971892 10.079851 4.867799 3.501348 9.181030 23 C 7.830852 10.036758 5.070825 2.586423 9.011807 24 C 6.911055 9.155740 4.228669 3.501567 8.108712 25 C 6.047435 8.245451 2.849238 4.820622 7.316402 26 C 3.621240 4.165706 4.409947 11.310339 4.258523 27 C 4.000645 4.543398 5.167417 11.524351 4.469943 28 C 4.962935 4.962431 6.510105 12.848682 5.124493 29 C 5.550310 5.068315 7.178617 13.908597 5.572745 30 C 5.279995 4.722861 6.658384 13.739973 5.398636 31 C 4.366332 4.258643 5.336319 12.503016 4.761830 32 H 2.094531 2.144697 6.883074 10.891974 1.077440 33 H 3.224362 2.147002 6.088913 12.467781 3.140536 34 H 3.497420 5.417420 1.961284 8.143397 4.744707 35 H 5.063381 5.866719 3.314893 10.914406 6.005889 36 H 7.351125 8.954516 3.340556 7.705688 8.582022 37 H 7.624906 9.511882 4.075898 5.620154 8.858044 38 H 8.841483 10.899525 5.825719 3.483165 10.018461 39 H 7.088779 9.347431 4.861797 3.484089 8.221115 40 H 5.505144 7.690807 2.492034 5.631990 6.768458 41 H 3.954417 4.918960 4.919417 10.749325 4.542452 42 H 6.461669 5.754136 8.247091 14.916447 6.338521 43 H 6.035259 5.191601 7.413517 14.629789 6.057096 44 H 3.283770 3.899715 3.763628 10.633737 4.107086 45 H 2.618475 4.195364 2.695699 8.930875 3.814515 46 H 5.622653 7.074757 2.924620 9.531936 6.711154 47 H 6.651938 7.841407 3.442842 10.486348 7.718220 48 H 5.879856 6.795545 4.132802 11.228144 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866822 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503806 1.499649 2.477764 17 C 7.054174 4.644498 4.772221 3.903889 4.682940 18 C 6.703035 4.263517 4.238384 3.656511 4.326012 19 C 10.730361 8.835941 8.881154 8.881419 9.192113 20 C 7.544420 5.242682 5.249809 4.912712 5.438186 21 C 8.531339 6.309981 6.508858 6.131030 6.725129 22 C 9.485440 7.381130 7.567830 7.321306 7.829413 23 C 9.563983 7.548614 7.585018 7.508312 7.869312 24 C 8.698347 6.686768 6.541383 6.558236 6.809044 25 C 7.652551 5.486603 5.287193 5.200072 5.508848 26 C 3.289669 2.527683 1.516853 2.516192 3.004265 27 C 4.022761 3.635859 2.525835 3.555052 3.567981 28 C 4.603267 4.771020 3.793505 4.696191 4.572096 29 C 4.614915 5.106161 4.334264 5.072575 5.081134 30 C 3.982034 4.384011 3.832055 4.406800 4.702411 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118966 6.635842 7.563617 33 H 1.077243 2.824365 3.702409 4.709085 5.898175 34 H 4.704736 2.636491 1.919519 2.479501 3.009343 35 H 4.634410 2.753578 2.157480 1.089607 2.153863 36 H 7.918781 5.584693 5.821963 4.936893 5.688619 37 H 8.707590 6.489502 6.815473 6.306814 7.009129 38 H 10.311758 8.253910 8.534793 8.253644 8.805285 39 H 9.001733 7.130997 6.869992 7.025350 7.144835 40 H 7.110058 4.979883 4.552402 4.566400 4.737566 41 H 4.531340 3.894746 2.722406 3.780367 3.654294 42 H 5.438299 6.153164 5.413616 6.115861 6.037384 43 H 4.437375 5.042177 4.676268 5.095393 5.453640 44 H 2.639225 1.086291 2.183262 2.663867 4.134551 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183687 4.175039 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818385 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791359 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828119 7.187911 6.530276 10.534334 7.363075 28 C 6.071576 8.466907 7.874886 11.877208 8.739275 29 C 6.522923 8.911646 8.507850 12.898830 9.517893 30 C 5.829169 8.135089 7.910535 12.682275 9.047104 31 C 4.500104 6.782031 6.560214 11.426412 7.714701 32 H 7.059231 8.501383 7.732745 10.104725 8.038718 33 H 5.474123 7.182598 7.017604 11.440391 8.010757 34 H 2.470338 4.214153 3.203507 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598731 2.934297 37 H 4.825382 2.718482 2.721970 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032645 2.677032 4.580277 2.144398 41 H 4.847959 7.102636 6.268693 9.801411 6.920517 42 H 7.580116 9.971408 9.579858 13.921146 10.586347 43 H 6.474604 8.684658 8.601617 13.555060 9.808999 44 H 3.044608 4.662534 4.599593 9.535401 5.744014 45 H 2.631769 3.929837 3.455205 7.854330 4.314536 46 H 2.745159 4.782396 4.140475 8.473119 5.014397 47 H 2.699094 4.526514 4.395809 9.382228 5.560876 48 H 3.427879 5.713620 5.374973 10.150546 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015524 9.053862 8.999571 7.885048 6.674450 27 C 8.706641 9.618974 9.369385 8.139049 7.046767 28 C 10.083628 11.000458 10.732930 9.484251 8.412857 29 C 10.820392 11.833975 11.694230 10.505106 9.356417 30 C 10.279624 11.387064 11.407666 10.316513 9.085683 31 C 8.923637 10.050466 10.126487 9.084975 7.826001 32 H 8.966000 9.529690 9.243974 8.345894 7.705064 33 H 8.978177 10.028517 10.214720 9.380391 8.252637 34 H 5.149237 6.027618 5.844138 4.703382 3.517879 35 H 6.802472 8.064204 8.377840 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289049 4.294309 37 H 1.080593 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705367 7.418612 6.423754 42 H 11.894952 12.899874 12.734363 11.525831 10.396857 43 H 10.990502 12.148154 12.253521 11.212329 9.951664 44 H 6.707957 7.877695 8.206640 7.445514 6.197685 45 H 5.310486 6.356000 6.568130 5.796685 4.630919 46 H 6.362727 7.338460 7.212625 6.061724 4.842016 47 H 6.749226 7.894681 8.044746 7.085142 5.784563 48 H 7.780698 8.868328 8.852748 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137630 5.712844 6.259577 6.255149 33 H 3.393921 4.307532 4.737183 4.448542 3.558018 34 H 3.181745 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038914 36 H 7.234986 8.256591 9.528855 9.938516 9.113527 37 H 8.326238 9.154239 10.513597 11.135749 10.472782 38 H 10.034487 10.646428 12.028821 12.830277 12.335227 39 H 8.101041 8.172783 9.469669 10.584660 10.536112 40 H 5.845636 6.097667 7.445870 8.444710 8.270187 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176230 5.237012 4.263449 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360048 3.611737 4.716628 5.485263 5.324355 47 H 3.995953 4.611069 5.522616 5.912997 5.448143 48 H 2.664146 3.038881 3.795293 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717571 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416204 5.388317 5.246274 0.000000 35 H 2.804265 7.004581 4.399249 3.488745 0.000000 36 H 7.763664 9.348802 8.016657 5.250527 5.199778 37 H 9.098706 9.414835 9.050739 5.696790 6.828828 38 H 10.984081 10.351027 10.832890 7.057628 8.936627 39 H 9.377333 8.350147 9.752880 4.963918 8.038063 40 H 7.067261 7.169778 7.724715 2.691014 5.585015 41 H 3.358322 5.064635 5.006821 3.154353 4.414026 42 H 3.376736 6.943153 5.222311 6.904330 5.947166 43 H 2.129381 6.933863 3.785084 6.532442 4.530475 44 H 2.971965 5.153378 2.541283 3.533723 2.451191 45 H 4.130997 4.682289 3.705189 2.395455 3.255566 46 H 4.353285 7.438496 6.391986 2.552896 3.054031 47 H 4.500952 8.579684 6.691642 3.837271 2.508571 48 H 3.199574 7.595257 5.774945 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686198 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768749 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844787 10.138240 7.348375 5.422657 42 H 10.993720 12.213753 13.900949 11.566672 9.466228 43 H 9.610338 11.099097 13.062639 11.485681 9.182412 44 H 5.522545 6.719450 8.685127 7.983113 5.777187 45 H 4.826455 5.503126 7.206585 6.318483 4.272249 46 H 5.800016 6.802147 8.358518 6.287318 3.970827 47 H 5.429690 6.936634 8.818345 7.499764 5.133097 48 H 6.718211 8.072406 9.857018 7.990510 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371509 6.436928 6.187935 4.651638 4.331919 47 H 4.720208 6.816438 6.074744 4.766712 4.906406 48 H 3.315798 5.104009 4.705296 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499647355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101126289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000024 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2842 820. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000109 0.000005658 0.000002268 2 9 0.000002975 0.000004250 0.000001979 3 9 -0.000002693 -0.000002469 -0.000001313 4 8 -0.000000852 -0.000001359 -0.000000738 5 7 0.000004656 -0.000001432 0.000000237 6 7 0.000004467 -0.000003661 -0.000000937 7 7 0.000007786 -0.000003075 -0.000000258 8 7 -0.000001451 0.000001302 0.000000217 9 7 -0.000003620 -0.000007492 -0.000003312 10 6 0.000006181 -0.000004484 -0.000001153 11 6 0.000006443 -0.000001246 0.000000418 12 6 0.000003209 0.000000707 0.000000623 13 6 -0.000000065 0.000000777 0.000000327 14 6 -0.000001033 0.000003271 0.000001027 15 6 -0.000004112 0.000003402 0.000000800 16 6 -0.000000857 0.000003203 0.000001177 17 6 -0.000000324 0.000004064 0.000001538 18 6 -0.000001096 0.000001715 0.000000595 19 6 -0.000003277 -0.000005839 -0.000002727 20 6 -0.000001621 -0.000000273 -0.000000312 21 6 -0.000000915 -0.000000013 -0.000000109 22 6 -0.000001451 -0.000001893 -0.000000860 23 6 -0.000002579 -0.000004063 -0.000001813 24 6 -0.000003389 -0.000004209 -0.000002049 25 6 -0.000002967 -0.000002308 -0.000001315 26 6 0.000000144 0.000000837 0.000000374 27 6 -0.000001275 -0.000000890 -0.000000436 28 6 -0.000001436 -0.000000670 -0.000000494 29 6 -0.000000033 0.000000990 0.000000386 30 6 0.000001322 0.000002748 0.000001328 31 6 0.000001377 0.000002679 0.000001154 32 1 0.000006557 -0.000006746 -0.000001797 33 1 0.000006812 0.000001003 0.000001175 34 1 -0.000001401 -0.000001237 -0.000000563 35 1 -0.000000088 0.000004751 0.000001829 36 1 0.000000120 0.000004884 0.000001880 37 1 0.000000179 0.000001515 0.000000624 38 1 -0.000000806 -0.000001716 -0.000000744 39 1 -0.000004428 -0.000005843 -0.000002816 40 1 -0.000003499 -0.000002523 -0.000001394 41 1 -0.000002297 -0.000002294 -0.000001149 42 1 -0.000000190 0.000001052 0.000000375 43 1 0.000002435 0.000004163 0.000001897 44 1 0.000004124 0.000002372 0.000001433 45 1 0.000003146 0.000000064 0.000000378 46 1 -0.000005039 0.000001762 0.000000077 47 1 -0.000004993 0.000005072 0.000001348 48 1 -0.000004254 0.000003497 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007786 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000055 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= 2.59D-11 DEPred=-2.03D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00180 0.00231 0.00312 0.00357 0.00697 Eigenvalues --- 0.00844 0.01138 0.01377 0.01691 0.01750 Eigenvalues --- 0.01825 0.01892 0.01966 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02244 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02560 Eigenvalues --- 0.02611 0.02695 0.03849 0.04545 0.04740 Eigenvalues --- 0.04861 0.04981 0.05374 0.05462 0.05601 Eigenvalues --- 0.05697 0.05953 0.05983 0.06560 0.07007 Eigenvalues --- 0.07596 0.08329 0.08512 0.09614 0.12764 Eigenvalues --- 0.14924 0.15532 0.15823 0.15895 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16087 0.16165 0.16509 0.17146 Eigenvalues --- 0.19195 0.19519 0.20683 0.22056 0.22239 Eigenvalues --- 0.22837 0.22897 0.23110 0.23660 0.24044 Eigenvalues --- 0.24259 0.24653 0.24962 0.25002 0.25141 Eigenvalues --- 0.25247 0.25760 0.25990 0.26418 0.26478 Eigenvalues --- 0.29570 0.30021 0.30519 0.31304 0.32557 Eigenvalues --- 0.33734 0.34193 0.34824 0.34948 0.35003 Eigenvalues --- 0.35064 0.35125 0.35361 0.35845 0.35949 Eigenvalues --- 0.35989 0.36000 0.36038 0.36083 0.36196 Eigenvalues --- 0.36425 0.36491 0.36636 0.37214 0.38520 Eigenvalues --- 0.39152 0.40355 0.41412 0.42405 0.42928 Eigenvalues --- 0.43165 0.43787 0.46097 0.46238 0.46873 Eigenvalues --- 0.47118 0.47373 0.47624 0.48009 0.48317 Eigenvalues --- 0.48841 0.49541 0.50620 0.52236 0.52817 Eigenvalues --- 0.53540 0.53845 0.54599 0.55803 0.60180 Eigenvalues --- 0.63698 0.67469 1.28915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.71655229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79660119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 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-0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.461904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103188 6.706986 2 9 0 -1.697889 11.030903 3.033327 3 9 0 2.321168 9.169567 -0.074206 4 8 0 1.177289 8.315278 4.492401 5 7 0 1.079650 11.286679 4.980744 6 7 0 2.365490 11.070302 5.325328 7 7 0 2.158520 13.025104 4.211841 8 7 0 -0.480522 7.326310 6.511779 9 7 0 3.577087 4.015063 12.028577 10 6 0 2.968309 12.140093 4.843936 11 6 0 0.977198 12.448408 4.315628 12 6 0 0.046928 10.313807 5.240875 13 6 0 0.063479 9.133606 4.239532 14 6 0 -1.258150 8.319289 4.395902 15 6 0 -1.262562 7.089621 3.487104 16 6 0 -1.427922 7.895401 5.824343 17 6 0 -2.170539 7.374845 8.072302 18 6 0 -0.877215 7.027833 7.795478 19 6 0 2.820749 4.525188 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209418 6.270630 10.078574 22 6 0 0.686325 5.659737 10.934053 23 6 0 1.889814 5.153215 10.432550 24 6 0 2.181413 5.264939 9.070389 25 6 0 1.275741 5.875573 8.223225 26 6 0 0.192782 9.629638 2.811920 27 6 0 1.221343 9.171544 1.995038 28 6 0 1.317734 9.627874 0.693657 29 6 0 0.424136 10.533357 0.153401 30 6 0 -0.604214 11.000366 0.960197 31 6 0 -0.697879 10.542427 2.259059 32 1 0 4.029018 12.289429 4.960001 33 1 0 0.037397 12.824347 3.946989 34 1 0 0.991748 7.853983 5.328305 35 1 0 -2.085139 8.975131 4.125338 36 1 0 -2.727369 7.232214 8.982030 37 1 0 -1.127664 6.672325 10.482487 38 1 0 0.464412 5.577768 11.987978 39 1 0 3.110753 4.872481 8.683991 40 1 0 1.494969 5.956839 7.169195 41 1 0 1.937647 8.464620 2.381724 42 1 0 0.534635 10.864790 -0.868134 43 1 0 -1.328731 11.713607 0.596343 44 1 0 -0.907538 10.831530 5.209488 45 1 0 0.199174 9.921051 6.243318 46 1 0 -0.412163 6.452175 3.721667 47 1 0 -2.178110 6.518187 3.627622 48 1 0 -1.197729 7.387451 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849600 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647029 4.215468 4.784576 0.000000 5 N 5.382644 3.401850 5.619257 3.012846 0.000000 6 N 6.202058 4.665391 5.724485 3.113799 1.348681 7 N 7.487721 4.498626 5.767306 4.819128 2.185702 8 N 2.551100 5.225478 7.390688 2.793615 4.523575 9 N 9.328368 12.568290 13.214522 9.002490 10.430031 10 C 7.364452 5.126599 5.781950 4.237988 2.077032 11 C 6.297013 3.287813 5.641604 4.141745 1.342568 12 C 3.966868 2.903771 5.893347 2.414964 1.442451 13 C 3.993460 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066403 5.789332 2.437354 3.822663 15 C 3.752957 3.991131 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301203 17 C 1.711866 6.243511 9.474284 4.990798 5.951799 18 C 2.538384 6.275043 8.760628 4.097417 5.467158 19 C 8.171580 11.458463 12.308113 7.974153 9.425890 20 C 3.975438 7.546964 9.488409 4.770956 6.242646 21 C 4.688188 8.631990 10.857562 6.108099 7.267071 22 C 6.059615 9.846592 11.669335 6.984828 8.201162 23 C 6.749030 10.107786 11.256512 6.766957 8.246086 24 C 6.283990 9.205512 9.944308 5.592031 7.362094 25 C 4.971900 7.896515 8.988363 4.458800 6.311276 26 C 5.204132 2.363726 3.615442 2.349641 2.869864 27 C 6.352225 3.613472 2.343372 2.640445 3.661736 28 C 7.503067 4.066513 1.344076 4.021577 4.602981 29 C 7.740955 3.611719 2.347437 4.930927 4.929548 30 C 6.833873 2.344126 3.602732 4.781205 4.368315 31 C 5.531252 1.355772 4.055061 3.669369 3.334830 32 H 8.283955 6.171988 6.163890 4.913744 3.115238 33 H 6.208906 2.657525 5.894323 4.682792 2.125880 34 H 4.138698 4.753304 5.717101 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011343 36 H 2.442360 7.132807 10.547818 6.047822 6.851451 37 H 4.410462 8.649413 11.383076 6.625197 7.512235 38 H 6.753028 10.705046 12.721825 8.011606 9.059333 39 H 7.106789 9.642573 9.787462 5.758521 7.679932 40 H 4.915187 7.283259 7.966874 3.581673 5.776591 41 H 6.501271 4.497501 2.583724 2.248422 3.931295 42 H 8.764901 4.498128 2.587625 5.970624 5.889347 43 H 7.269949 2.557587 4.499282 5.745263 5.020512 44 H 3.696840 2.323808 6.411247 3.345481 2.051439 45 H 3.624999 3.890330 6.706616 2.569227 2.057735 46 H 4.223772 4.805377 5.409618 2.567399 5.213752 47 H 3.538305 4.576943 6.401316 3.903343 5.931481 48 H 4.648424 3.724837 4.678732 3.271876 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688088 0.000000 9 N 9.807034 12.012266 7.606813 0.000000 10 C 1.318932 1.355930 6.152125 10.863047 0.000000 11 C 2.201369 1.318663 5.760548 11.720508 2.082952 12 C 2.440317 3.587320 3.289155 9.910050 3.468047 13 C 3.198281 4.419697 2.953873 9.960630 4.224016 14 C 4.643562 5.818265 2.463259 10.008177 5.715088 15 C 5.691015 6.889050 3.133092 10.287461 6.726703 16 C 4.971819 6.463481 1.301537 8.865644 6.189140 17 C 6.463577 8.097490 2.300814 7.744381 7.716067 18 C 5.740935 7.617441 1.376349 6.843735 7.045201 19 C 8.882494 11.095694 6.465057 1.159414 9.992903 20 C 6.220572 8.289059 2.455744 5.377781 7.515901 21 C 7.229132 9.254654 3.729609 4.819514 8.482334 22 C 7.971926 10.079887 4.867803 3.501348 9.181067 23 C 7.830830 10.036736 5.070827 2.586422 9.011782 24 C 6.910977 9.155664 4.228668 3.501567 8.108629 25 C 6.047360 8.245380 2.849236 4.820622 7.316323 26 C 3.621242 4.165705 4.409945 11.310338 4.258524 27 C 4.000648 4.543395 5.167415 11.524353 4.469943 28 C 4.962939 4.962430 6.510104 12.848685 5.124496 29 C 5.550315 5.068317 7.178616 13.908597 5.572750 30 C 5.280000 4.722865 6.658382 13.739970 5.398641 31 C 4.366336 4.258646 5.336317 12.503012 4.761834 32 H 2.094531 2.144697 6.883060 10.891930 1.077440 33 H 3.224362 2.147002 6.088908 12.467757 3.140536 34 H 3.497411 5.417411 1.961283 8.143397 4.744697 35 H 5.063380 5.866721 3.314892 10.914406 6.005890 36 H 7.351163 8.954563 3.340556 7.705691 8.582065 37 H 7.624999 9.511983 4.075906 5.620153 8.858145 38 H 8.841546 10.899593 5.825723 3.483165 10.018530 39 H 7.088654 9.347307 4.861795 3.484090 8.220980 40 H 5.505011 7.690684 2.492029 5.631989 6.768322 41 H 3.954419 4.918956 4.919415 10.749330 4.542451 42 H 6.461675 5.754138 8.247090 14.916448 6.338526 43 H 6.035264 5.191606 7.413516 14.629785 6.057103 44 H 3.283770 3.899716 3.763624 10.633722 4.107086 45 H 2.618475 4.195365 2.695688 8.930857 3.814516 46 H 5.622648 7.074749 2.924638 9.531966 6.711147 47 H 6.651936 7.841406 3.442852 10.486370 7.718217 48 H 5.879858 6.795543 4.132813 11.228169 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892111 2.503808 1.499649 2.477763 17 C 7.054211 4.644528 4.772233 3.903888 4.682928 18 C 6.703047 4.263527 4.238389 3.656513 4.326014 19 C 10.730337 8.835927 8.881151 8.881423 9.192133 20 C 7.544420 5.242683 5.249811 4.912714 5.438195 21 C 8.531386 6.310018 6.508880 6.131036 6.725127 22 C 9.485473 7.381156 7.567847 7.321312 7.829417 23 C 9.563965 7.548604 7.585017 7.508317 7.869330 24 C 8.698282 6.686724 6.541362 6.558237 6.809075 25 C 7.652489 5.486557 5.287170 5.200072 5.508878 26 C 3.289667 2.527683 1.516852 2.516191 3.004262 27 C 4.022758 3.635859 2.525835 3.555049 3.567976 28 C 4.603265 4.771021 3.793505 4.696189 4.572089 29 C 4.614915 5.106161 4.334264 5.072573 5.081127 30 C 3.982035 4.384011 3.832055 4.406799 4.702405 31 C 3.266209 3.081920 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118964 6.635839 7.563614 33 H 1.077243 2.824366 3.702409 4.709088 5.898175 34 H 4.704728 2.636487 1.919518 2.479502 3.009350 35 H 4.634412 2.753578 2.157479 1.089607 2.153862 36 H 7.918826 5.584727 5.821977 4.936892 5.688603 37 H 8.707682 6.489572 6.815513 6.306824 7.009116 38 H 10.311818 8.253954 8.534820 8.253652 8.805282 39 H 9.001629 7.130926 6.869956 7.025348 7.144875 40 H 7.109950 4.979800 4.552355 4.566397 4.737611 41 H 4.531337 3.894747 2.722407 3.780364 3.654288 42 H 5.438299 6.153164 5.413616 6.115859 6.037377 43 H 4.437378 5.042178 4.676268 5.095393 5.453635 44 H 2.639226 1.086291 2.183262 2.663870 4.134553 45 H 3.272437 1.087349 2.157230 2.846468 4.213120 46 H 6.183682 4.175040 2.772091 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015031 2.496365 3.708427 1.398899 22 C 5.964676 4.392366 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791361 24 C 5.521181 4.938356 3.753452 2.446539 2.417687 25 C 4.140547 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534336 7.363078 28 C 6.071575 8.466911 7.874889 11.877211 8.739277 29 C 6.522922 8.911652 8.507853 12.898830 9.517896 30 C 5.829170 8.135098 7.910539 12.682273 9.047106 31 C 4.500107 6.782042 6.560219 11.426409 7.714703 32 H 7.059232 8.501415 7.732751 10.104687 8.038712 33 H 5.474133 7.182636 7.017618 11.440371 8.010760 34 H 2.470338 4.214161 3.203512 7.088257 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718476 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756319 4.032652 2.677034 4.580276 2.144399 41 H 4.847957 7.102639 6.268695 9.801415 6.920520 42 H 7.580115 9.971413 9.579861 13.921147 10.586350 43 H 6.474606 8.684668 8.601622 13.555057 9.809002 44 H 3.044618 4.662568 4.599606 9.535389 5.744018 45 H 2.631774 3.929871 3.455216 7.854315 4.314537 46 H 2.745161 4.782387 4.140482 8.473148 5.014412 47 H 2.699090 4.526489 4.395804 9.382248 5.560881 48 H 3.427878 5.713609 5.374976 10.150569 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015545 9.053880 8.999571 7.885029 6.674430 27 C 8.706660 9.618992 9.369387 8.139035 7.046750 28 C 10.083647 11.000476 10.732934 9.484238 8.412842 29 C 10.820412 11.833992 11.694231 10.505091 9.356401 30 C 10.279644 11.387081 11.407665 10.316495 9.085665 31 C 8.923658 10.050482 10.126486 9.084956 7.825981 32 H 8.966051 9.529727 9.243945 8.345801 7.704979 33 H 8.978222 10.028549 10.214706 9.380335 8.252584 34 H 5.149258 6.027636 5.844141 4.703365 3.517856 35 H 6.802476 8.064208 8.377841 7.511493 6.139662 36 H 2.909833 4.235137 5.267317 5.289057 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286434 9.087106 8.705371 7.418600 6.423738 42 H 11.894971 12.899891 12.734365 11.525817 10.396842 43 H 10.990522 12.148170 12.253520 11.212310 9.951645 44 H 6.707994 7.877720 8.206632 7.445476 6.197646 45 H 5.310528 6.356028 6.568118 5.796635 4.630865 46 H 6.362730 7.338470 7.212652 6.061765 4.842057 47 H 6.749209 7.894673 8.044762 7.085181 5.784601 48 H 7.780700 8.868335 8.852768 7.736759 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137631 5.712848 6.259583 6.255155 33 H 3.393920 4.307530 4.737180 4.448541 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234997 8.256596 9.528859 9.938522 9.113537 37 H 8.326276 9.154273 10.513630 11.135783 10.472819 38 H 10.034514 10.646455 12.028848 12.830304 12.335254 39 H 8.101008 8.172754 9.469642 10.584631 10.536079 40 H 5.845595 6.097630 7.445837 8.444677 8.270150 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237011 4.263448 45 H 3.443756 4.433337 5.668850 6.124755 5.451763 46 H 3.360040 3.611725 4.716614 5.485250 5.324344 47 H 3.995951 4.611065 5.522610 5.912993 5.448141 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717575 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388306 5.246270 0.000000 35 H 2.804265 7.004581 4.399254 3.488745 0.000000 36 H 7.763677 9.348845 8.016703 5.250536 5.199777 37 H 9.098745 9.414939 9.050827 5.696825 6.828837 38 H 10.984108 10.351099 10.832948 7.057653 8.936632 39 H 9.377299 8.349996 9.752789 4.963886 8.038057 40 H 7.067222 7.169633 7.724622 2.690959 5.585009 41 H 3.358322 5.064633 5.006818 3.154353 4.414025 42 H 3.376736 6.943160 5.222310 6.904330 5.947166 43 H 2.129381 6.933871 3.785086 6.532442 4.530476 44 H 2.971964 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682289 3.705190 2.395452 3.255563 46 H 4.353276 7.438487 6.391983 2.552904 3.054030 47 H 4.500951 8.579680 6.691646 3.837275 2.508573 48 H 3.199568 7.595257 5.774943 3.652596 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466009 0.000000 41 H 8.175894 8.844818 10.138267 7.348348 5.422620 42 H 10.993726 12.213787 13.900976 11.566644 9.466196 43 H 9.610350 11.099135 13.062666 11.485647 9.182377 44 H 5.522584 6.719520 8.685170 7.983051 5.777118 45 H 4.826493 5.503205 7.206634 6.318405 4.272154 46 H 5.800004 6.802139 8.358520 6.287371 3.970889 47 H 5.429660 6.936596 8.818325 7.499820 5.133162 48 H 6.718196 8.072398 9.857019 7.990551 5.625157 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657638 6.246476 4.715567 0.000000 45 H 4.478324 7.181638 6.118503 1.767085 0.000000 46 H 3.371496 6.436914 6.187925 4.651640 4.331922 47 H 4.720203 6.816433 6.074742 4.766716 4.906407 48 H 3.315799 5.104002 4.705287 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495195952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096674983 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000019 -0.000016 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1098 588. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000123 0.000005740 0.000002177 2 9 0.000002843 0.000004367 0.000002037 3 9 -0.000002793 -0.000002406 -0.000001262 4 8 -0.000001147 -0.000001324 -0.000000521 5 7 0.000004775 -0.000001067 0.000000009 6 7 0.000004818 -0.000003853 -0.000000793 7 7 0.000007065 -0.000003138 -0.000000292 8 7 -0.000001494 0.000001237 0.000000389 9 7 -0.000003664 -0.000007465 -0.000003354 10 6 0.000006258 -0.000004880 -0.000001003 11 6 0.000006452 -0.000000752 0.000000278 12 6 0.000003094 0.000000462 0.000000590 13 6 0.000000402 0.000000867 0.000000307 14 6 -0.000001115 0.000003179 0.000001153 15 6 -0.000004058 0.000003387 0.000000844 16 6 -0.000001021 0.000003117 0.000001092 17 6 -0.000000170 0.000004045 0.000001531 18 6 -0.000001098 0.000001675 0.000000512 19 6 -0.000003175 -0.000005934 -0.000002611 20 6 -0.000001663 -0.000000189 -0.000000294 21 6 -0.000000807 -0.000000060 -0.000000122 22 6 -0.000001361 -0.000001841 -0.000000946 23 6 -0.000002749 -0.000003948 -0.000001898 24 6 -0.000003538 -0.000004220 -0.000002083 25 6 -0.000002861 -0.000002413 -0.000001218 26 6 0.000000199 0.000000845 0.000000295 27 6 -0.000001274 -0.000000867 -0.000000481 28 6 -0.000001363 -0.000000769 -0.000000443 29 6 -0.000000055 0.000001034 0.000000372 30 6 0.000001374 0.000002740 0.000001207 31 6 0.000001495 0.000002581 0.000001151 32 1 0.000006650 -0.000006696 -0.000001775 33 1 0.000006963 0.000000833 0.000001213 34 1 -0.000001304 -0.000001148 -0.000000695 35 1 -0.000000142 0.000004777 0.000001833 36 1 0.000000138 0.000004860 0.000001924 37 1 0.000000152 0.000001627 0.000000640 38 1 -0.000000769 -0.000001692 -0.000000758 39 1 -0.000004455 -0.000005872 -0.000002796 40 1 -0.000003537 -0.000002544 -0.000001412 41 1 -0.000002324 -0.000002236 -0.000001156 42 1 -0.000000185 0.000001048 0.000000391 43 1 0.000002409 0.000004173 0.000001907 44 1 0.000004078 0.000002339 0.000001403 45 1 0.000003177 0.000000052 0.000000413 46 1 -0.000005084 0.000001780 0.000000063 47 1 -0.000005019 0.000005050 0.000001344 48 1 -0.000004241 0.000003499 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002804 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 0.000000053 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= -3.14D-11 DEPred=-2.46D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00206 0.00235 0.00284 0.00350 0.00702 Eigenvalues --- 0.00841 0.01134 0.01372 0.01692 0.01749 Eigenvalues --- 0.01827 0.01891 0.01966 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02300 0.02312 0.02318 0.02328 0.02547 Eigenvalues --- 0.02607 0.02693 0.03836 0.04543 0.04738 Eigenvalues --- 0.04860 0.04993 0.05383 0.05458 0.05599 Eigenvalues --- 0.05697 0.05947 0.05994 0.06548 0.07000 Eigenvalues --- 0.07586 0.08303 0.08513 0.09612 0.12754 Eigenvalues --- 0.14842 0.15541 0.15801 0.15897 0.15983 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16085 0.16164 0.16494 0.17153 Eigenvalues --- 0.19208 0.19507 0.20695 0.22057 0.22261 Eigenvalues --- 0.22817 0.22926 0.23106 0.23667 0.24056 Eigenvalues --- 0.24276 0.24667 0.24961 0.25001 0.25158 Eigenvalues --- 0.25254 0.25768 0.25981 0.26401 0.26466 Eigenvalues --- 0.29551 0.30008 0.30519 0.31297 0.32537 Eigenvalues --- 0.33719 0.34201 0.34828 0.34946 0.34998 Eigenvalues --- 0.35059 0.35122 0.35356 0.35844 0.35949 Eigenvalues --- 0.35989 0.36001 0.36038 0.36080 0.36190 Eigenvalues --- 0.36427 0.36491 0.36649 0.37222 0.38548 Eigenvalues --- 0.39152 0.40314 0.41408 0.42407 0.42930 Eigenvalues --- 0.43154 0.43761 0.46093 0.46235 0.46862 Eigenvalues --- 0.47066 0.47364 0.47625 0.48015 0.48312 Eigenvalues --- 0.48842 0.49496 0.50617 0.52236 0.52839 Eigenvalues --- 0.53532 0.53842 0.54577 0.55849 0.60207 Eigenvalues --- 0.63717 0.67539 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.43449099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06047460D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85099 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 -0.00000 0.00000 0.00001 0.00001 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00000 -0.00000 -1.34736 D15 2.79723 -0.00000 0.00000 -0.00000 -0.00000 2.79723 D16 0.75026 -0.00000 0.00000 -0.00000 -0.00000 0.75026 D17 1.70801 -0.00000 0.00000 -0.00000 -0.00000 1.70801 D18 -0.43058 0.00000 0.00000 -0.00000 -0.00000 -0.43058 D19 -2.47755 0.00000 0.00000 -0.00000 -0.00000 -2.47755 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 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0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.694759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103222 6.706995 2 9 0 -1.697901 11.030883 3.033313 3 9 0 2.321198 9.169587 -0.074191 4 8 0 1.177297 8.315291 4.492410 5 7 0 1.079624 11.286692 4.980748 6 7 0 2.365463 11.070332 5.325346 7 7 0 2.158480 13.025128 4.211850 8 7 0 -0.480521 7.326296 6.511773 9 7 0 3.577071 4.015013 12.028558 10 6 0 2.968274 12.140129 4.843956 11 6 0 0.977164 12.448418 4.315628 12 6 0 0.046911 10.313809 5.240873 13 6 0 0.063480 9.133607 4.239532 14 6 0 -1.258143 8.319278 4.395897 15 6 0 -1.262536 7.089605 3.487106 16 6 0 -1.427917 7.895397 5.824339 17 6 0 -2.170521 7.374882 8.072312 18 6 0 -0.877207 7.027842 7.795479 19 6 0 2.820738 4.525150 11.313044 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209377 6.270700 10.078585 22 6 0 0.686362 5.659795 10.934060 23 6 0 1.889809 5.153191 10.432539 24 6 0 2.181371 5.264845 9.070364 25 6 0 1.275704 5.875493 8.223204 26 6 0 0.192787 9.629639 2.811921 27 6 0 1.221359 9.171555 1.995046 28 6 0 1.317754 9.627884 0.693665 29 6 0 0.424148 10.533357 0.153401 30 6 0 -0.604212 11.000356 0.960190 31 6 0 -0.697881 10.542417 2.259053 32 1 0 4.028980 12.289479 4.960032 33 1 0 0.037361 12.824343 3.946977 34 1 0 0.991754 7.853990 5.328311 35 1 0 -2.085136 8.975110 4.125324 36 1 0 -2.727345 7.232267 8.982047 37 1 0 -1.127589 6.672463 10.482509 38 1 0 0.464478 5.577881 11.987995 39 1 0 3.110679 4.872323 8.683954 40 1 0 1.494901 5.956706 7.169164 41 1 0 1.937668 8.464640 2.381738 42 1 0 0.534651 10.864789 -0.868133 43 1 0 -1.328734 11.713588 0.596331 44 1 0 -0.907561 10.831521 5.209480 45 1 0 0.199155 9.921056 6.243318 46 1 0 -0.412135 6.452167 3.721681 47 1 0 -2.178081 6.518165 3.627616 48 1 0 -1.197693 7.387431 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849577 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382600 3.401851 5.619257 3.012846 0.000000 6 N 6.202016 4.665394 5.724490 3.113803 1.348681 7 N 7.487675 4.498627 5.767306 4.819129 2.185702 8 N 2.551100 5.225482 7.390688 2.793617 4.523586 9 N 9.328366 12.568302 13.214514 9.002490 10.430061 10 C 7.364407 5.126601 5.781954 4.237991 2.077032 11 C 6.296968 3.287812 5.641601 4.141744 1.342568 12 C 3.966828 2.903771 5.893347 2.414963 1.442451 13 C 3.993445 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752981 3.991134 5.463726 2.909592 5.033113 16 C 1.731159 4.206423 7.104370 2.955924 4.301197 17 C 1.711866 6.243495 9.474282 4.990787 5.951762 18 C 2.538383 6.275038 8.760626 4.097410 5.467147 19 C 8.171578 11.458474 12.308106 7.974153 9.425916 20 C 3.975438 7.546965 9.488405 4.770951 6.242648 21 C 4.688189 8.631970 10.857542 6.108074 7.267024 22 C 6.059615 9.846578 11.669315 6.984806 8.201131 23 C 6.749028 10.107793 11.256505 6.766955 8.246106 24 C 6.283987 9.205539 9.944318 5.592052 7.362164 25 C 4.971897 7.896541 8.988375 4.458825 6.311343 26 C 5.204120 2.363726 3.615442 2.349641 2.869864 27 C 6.352220 3.613472 2.343372 2.640446 3.661736 28 C 7.503064 4.066513 1.344075 4.021578 4.602981 29 C 7.740949 3.611719 2.347437 4.930927 4.929548 30 C 6.833861 2.344125 3.602732 4.781205 4.368315 31 C 5.531236 1.355772 4.055061 3.669369 3.334831 32 H 8.283912 6.171991 6.163898 4.913749 3.115238 33 H 6.208861 2.657521 5.894314 4.682788 2.125879 34 H 4.138689 4.753306 5.717101 0.972602 3.451372 35 H 2.844896 2.359797 6.090117 3.348669 4.011343 36 H 2.442362 7.132789 10.547816 6.047810 6.851406 37 H 4.410463 8.649371 11.383043 6.625154 7.512142 38 H 6.753030 10.705020 12.721796 8.011574 9.059274 39 H 7.106785 9.642616 9.787485 5.758562 7.680042 40 H 4.915181 7.283305 7.966904 3.581732 5.776709 41 H 6.501270 4.497501 2.583724 2.248423 3.931294 42 H 8.764895 4.498128 2.587625 5.970625 5.889347 43 H 7.269935 2.557587 4.499282 5.745264 5.020513 44 H 3.696793 2.323809 6.411247 3.345480 2.051440 45 H 3.624954 3.890331 6.706615 2.569226 2.057735 46 H 4.223792 4.805382 5.409633 2.567401 5.213755 47 H 3.538345 4.576942 6.401322 3.903344 5.931481 48 H 4.648446 3.724842 4.678735 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688098 0.000000 9 N 9.807067 12.012306 7.606811 0.000000 10 C 1.318932 1.355930 6.152136 10.863086 0.000000 11 C 2.201369 1.318663 5.760558 11.720543 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198283 4.419697 2.953877 9.960635 4.224017 14 C 4.643565 5.818266 2.463257 10.008172 5.715090 15 C 5.691018 6.889052 3.133078 10.287435 6.726707 16 C 4.971814 6.463475 1.301537 8.865642 6.189135 17 C 6.463538 8.097450 2.300814 7.744380 7.716027 18 C 5.740922 7.617429 1.376349 6.843734 7.045188 19 C 8.882523 11.095727 6.465055 1.159414 9.992936 20 C 6.220572 8.289061 2.455743 5.377780 7.515902 21 C 7.229077 9.254600 3.729605 4.819514 8.482276 22 C 7.971886 10.079849 4.867799 3.501348 9.181024 23 C 7.830851 10.036760 5.070824 2.586423 9.011806 24 C 6.911059 9.155746 4.228669 3.501567 8.108716 25 C 6.047438 8.245456 2.849238 4.820622 7.316404 26 C 3.621246 4.165706 4.409947 11.310341 4.258528 27 C 4.000653 4.543396 5.167416 11.524351 4.469948 28 C 4.962944 4.962430 6.510105 12.848682 5.124501 29 C 5.550320 5.068317 7.178617 13.908597 5.572755 30 C 5.280004 4.722866 6.658384 13.739975 5.398645 31 C 4.366340 4.258647 5.336319 12.503018 4.761838 32 H 2.094531 2.144697 6.883072 10.891972 1.077440 33 H 3.224362 2.147002 6.088916 12.467790 3.140536 34 H 3.497419 5.417417 1.961284 8.143397 4.744704 35 H 5.063382 5.866721 3.314893 10.914406 6.005891 36 H 7.351115 8.954513 3.340556 7.705687 8.582014 37 H 7.624893 9.511875 4.075898 5.620154 8.858033 38 H 8.841474 10.899521 5.825718 3.483165 10.018452 39 H 7.088787 9.347439 4.861797 3.484089 8.221123 40 H 5.505153 7.690814 2.492034 5.631990 6.768466 41 H 3.954423 4.918955 4.919416 10.749324 4.542454 42 H 6.461679 5.754139 8.247091 14.916447 6.338531 43 H 6.035268 5.191607 7.413518 14.629792 6.057106 44 H 3.283770 3.899716 3.763633 10.633745 4.107086 45 H 2.618473 4.195365 2.695701 8.930882 3.814514 46 H 5.622654 7.074755 2.924618 9.531930 6.711153 47 H 6.651940 7.841407 3.442840 10.486342 7.718221 48 H 5.879860 6.795545 4.132800 11.228139 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866820 3.896902 2.549982 1.529057 0.000000 16 C 5.365690 2.892104 2.503806 1.499649 2.477764 17 C 7.054174 4.644496 4.772220 3.903889 4.682941 18 C 6.703036 4.263518 4.238384 3.656511 4.326011 19 C 10.730367 8.835946 8.881155 8.881419 9.192109 20 C 7.544422 5.242684 5.249810 4.912711 5.438184 21 C 8.531340 6.309982 6.508858 6.131029 6.725128 22 C 9.485442 7.381132 7.567830 7.321305 7.829411 23 C 9.563988 7.548619 7.585020 7.508312 7.869309 24 C 8.698354 6.686775 6.541385 6.558236 6.809039 25 C 7.652557 5.486610 5.287196 5.200072 5.508844 26 C 3.289666 2.527683 1.516853 2.516192 3.004265 27 C 4.022756 3.635859 2.525835 3.555052 3.567981 28 C 4.603262 4.771020 3.793505 4.696191 4.572096 29 C 4.614912 5.106161 4.334264 5.072575 5.081133 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118967 6.635843 7.563619 33 H 1.077243 2.824365 3.702404 4.709084 5.898172 34 H 4.704732 2.636491 1.919519 2.479501 3.009343 35 H 4.634411 2.753578 2.157480 1.089607 2.153863 36 H 7.918780 5.584691 5.821962 4.936893 5.688620 37 H 8.707587 6.489499 6.815471 6.306813 7.009129 38 H 10.311758 8.253910 8.534792 8.253644 8.805283 39 H 9.001743 7.131006 6.869996 7.025349 7.144829 40 H 7.110066 4.979892 4.552407 4.566400 4.737560 41 H 4.531334 3.894746 2.722406 3.780367 3.654294 42 H 5.438297 6.153164 5.413616 6.115860 6.037383 43 H 4.437377 5.042178 4.676268 5.095393 5.453639 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272438 1.087350 2.157230 2.846467 4.213118 46 H 6.183685 4.175039 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818383 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964673 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791359 24 C 5.521181 4.938352 3.753450 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734809 27 C 4.828119 7.187910 6.530276 10.534333 7.363074 28 C 6.071576 8.466907 7.874885 11.877207 8.739274 29 C 6.522922 8.911645 8.507850 12.898830 9.517893 30 C 5.829168 8.135088 7.910535 12.682277 9.047104 31 C 4.500104 6.782030 6.560214 11.426414 7.714702 32 H 7.059228 8.501374 7.732738 10.104722 8.038712 33 H 5.474124 7.182601 7.017608 11.440399 8.010762 34 H 2.470337 4.214151 3.203506 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598731 2.934296 37 H 4.825382 2.718483 2.721969 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032644 2.677032 4.580277 2.144398 41 H 4.847959 7.102635 6.268692 9.801409 6.920516 42 H 7.580115 9.971408 9.579858 13.921146 10.586347 43 H 6.474604 8.684658 8.601618 13.555062 9.809000 44 H 3.044610 4.662535 4.599596 9.535409 5.744019 45 H 2.631767 3.929833 3.455205 7.854337 4.314539 46 H 2.745159 4.782396 4.140474 8.473114 5.014394 47 H 2.699094 4.526516 4.395808 9.382223 5.560873 48 H 3.427879 5.713621 5.374972 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015523 9.053862 8.999572 7.885050 6.674452 27 C 8.706639 9.618973 9.369384 8.139050 7.046768 28 C 10.083627 11.000457 10.732930 9.484252 8.412857 29 C 10.820391 11.833974 11.694230 10.505107 9.356418 30 C 10.279623 11.387064 11.407667 10.316515 9.085685 31 C 8.923636 10.050466 10.126489 9.084978 7.826003 32 H 8.965989 9.529680 9.243970 8.345895 7.705066 33 H 8.978181 10.028523 10.214727 9.380399 8.252644 34 H 5.149235 6.027617 5.844139 4.703384 3.517881 35 H 6.802472 8.064204 8.377841 7.511496 6.139666 36 H 2.909840 4.235140 5.267313 5.289049 4.294308 37 H 1.080593 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705365 7.418612 6.423754 42 H 11.894951 12.899873 12.734363 11.525831 10.396858 43 H 10.990502 12.148155 12.253523 11.212331 9.951666 44 H 6.707960 7.877700 8.206647 7.445523 6.197693 45 H 5.310486 6.356002 6.568136 5.796695 4.630927 46 H 6.362725 7.338457 7.212621 6.061717 4.842010 47 H 6.749225 7.894678 8.044741 7.085135 5.784556 48 H 7.780697 8.868326 8.852744 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138629 5.137638 5.712855 6.259590 6.255160 33 H 3.393913 4.307522 4.737171 4.448532 3.558011 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234986 8.256590 9.528854 9.938515 9.113526 37 H 8.326236 9.154237 10.513595 11.135747 10.472781 38 H 10.034486 10.646426 12.028819 12.830276 12.335226 39 H 8.101044 8.172785 9.469670 10.584662 10.536115 40 H 5.845640 6.097669 7.445872 8.444712 8.270189 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433336 5.668850 6.124755 5.451763 46 H 3.360048 3.611737 4.716627 5.485262 5.324354 47 H 3.995953 4.611069 5.522615 5.912997 5.448142 48 H 2.664146 3.038881 3.795292 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717580 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416204 5.388314 5.246271 0.000000 35 H 2.804264 7.004584 4.399250 3.488745 0.000000 36 H 7.763663 9.348792 8.016660 5.250526 5.199778 37 H 9.098705 9.414819 9.050741 5.696787 6.828828 38 H 10.984080 10.351014 10.832895 7.057626 8.936627 39 H 9.377337 8.350154 9.752889 4.963922 8.038063 40 H 7.067265 7.169785 7.724723 2.691019 5.585015 41 H 3.358322 5.064640 5.006810 3.154353 4.414026 42 H 3.376736 6.943168 5.222301 6.904330 5.947166 43 H 2.129381 6.933876 3.785079 6.532442 4.530475 44 H 2.971964 5.153378 2.541285 3.533725 2.451192 45 H 4.130997 4.682287 3.705190 2.395456 3.255564 46 H 4.353284 7.438496 6.391982 2.552895 3.054031 47 H 4.500951 8.579685 6.691641 3.837271 2.508571 48 H 3.199573 7.595261 5.774940 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686198 2.449342 0.000000 39 H 6.304023 4.943502 4.291489 0.000000 40 H 4.768748 4.285792 4.942309 2.466011 0.000000 41 H 8.175889 8.844784 10.138237 7.348376 5.422658 42 H 10.993720 12.213751 13.900948 11.566674 9.466229 43 H 9.610337 11.099096 13.062639 11.485684 9.182415 44 H 5.522545 6.719451 8.685131 7.983124 5.777197 45 H 4.826450 5.503121 7.206586 6.318495 4.272261 46 H 5.800017 6.802147 8.358515 6.287311 3.970819 47 H 5.429692 6.936635 8.818344 7.499755 5.133089 48 H 6.718212 8.072406 9.857016 7.990504 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371509 6.436928 6.187934 4.651638 4.331919 47 H 4.720209 6.816437 6.074743 4.766713 4.906405 48 H 3.315798 5.104008 4.705294 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499097624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100576566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000016 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000114 0.000005642 0.000002282 2 9 0.000002959 0.000004265 0.000001986 3 9 -0.000002698 -0.000002466 -0.000001307 4 8 -0.000000833 -0.000001329 -0.000000748 5 7 0.000004751 -0.000001419 0.000000247 6 7 0.000004464 -0.000003683 -0.000000966 7 7 0.000007785 -0.000003043 -0.000000256 8 7 -0.000001462 0.000001320 0.000000174 9 7 -0.000003645 -0.000007470 -0.000003332 10 6 0.000006131 -0.000004507 -0.000001141 11 6 0.000006436 -0.000001250 0.000000432 12 6 0.000003215 0.000000692 0.000000628 13 6 -0.000000095 0.000000730 0.000000322 14 6 -0.000001010 0.000003311 0.000001044 15 6 -0.000004124 0.000003407 0.000000807 16 6 -0.000000838 0.000003154 0.000001228 17 6 -0.000000386 0.000004064 0.000001540 18 6 -0.000001098 0.000001753 0.000000529 19 6 -0.000003251 -0.000005853 -0.000002710 20 6 -0.000001608 -0.000000286 -0.000000304 21 6 -0.000000931 -0.000000020 -0.000000057 22 6 -0.000001438 -0.000001903 -0.000000865 23 6 -0.000002580 -0.000004063 -0.000001829 24 6 -0.000003390 -0.000004214 -0.000002025 25 6 -0.000002922 -0.000002320 -0.000001332 26 6 0.000000179 0.000000812 0.000000402 27 6 -0.000001240 -0.000000908 -0.000000466 28 6 -0.000001445 -0.000000672 -0.000000480 29 6 -0.000000015 0.000000986 0.000000381 30 6 0.000001330 0.000002759 0.000001291 31 6 0.000001329 0.000002718 0.000001142 32 1 0.000006562 -0.000006744 -0.000001803 33 1 0.000006801 0.000001013 0.000001174 34 1 -0.000001410 -0.000001263 -0.000000539 35 1 -0.000000090 0.000004756 0.000001821 36 1 0.000000118 0.000004895 0.000001884 37 1 0.000000178 0.000001512 0.000000624 38 1 -0.000000809 -0.000001715 -0.000000741 39 1 -0.000004435 -0.000005835 -0.000002815 40 1 -0.000003499 -0.000002518 -0.000001395 41 1 -0.000002307 -0.000002288 -0.000001153 42 1 -0.000000194 0.000001053 0.000000378 43 1 0.000002439 0.000004159 0.000001903 44 1 0.000004097 0.000002372 0.000001424 45 1 0.000003144 0.000000069 0.000000382 46 1 -0.000005032 0.000001759 0.000000080 47 1 -0.000004992 0.000005069 0.000001347 48 1 -0.000004255 0.000003499 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007785 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000058 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= 2.73D-11 DEPred=-2.69D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00173 0.00231 0.00315 0.00361 0.00697 Eigenvalues --- 0.00845 0.01139 0.01380 0.01692 0.01750 Eigenvalues --- 0.01826 0.01894 0.01966 0.02113 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02244 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02302 0.02312 0.02318 0.02328 0.02561 Eigenvalues --- 0.02611 0.02695 0.03853 0.04546 0.04741 Eigenvalues --- 0.04861 0.04983 0.05376 0.05461 0.05601 Eigenvalues --- 0.05697 0.05954 0.05983 0.06560 0.07022 Eigenvalues --- 0.07600 0.08330 0.08512 0.09614 0.12766 Eigenvalues --- 0.14916 0.15536 0.15831 0.15895 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16087 0.16165 0.16517 0.17153 Eigenvalues --- 0.19197 0.19521 0.20691 0.22056 0.22238 Eigenvalues --- 0.22843 0.22900 0.23113 0.23667 0.24047 Eigenvalues --- 0.24263 0.24658 0.24963 0.25002 0.25139 Eigenvalues --- 0.25249 0.25762 0.26002 0.26424 0.26488 Eigenvalues --- 0.29582 0.30018 0.30524 0.31301 0.32559 Eigenvalues --- 0.33743 0.34197 0.34826 0.34949 0.35002 Eigenvalues --- 0.35064 0.35126 0.35363 0.35845 0.35949 Eigenvalues --- 0.35989 0.36001 0.36038 0.36083 0.36196 Eigenvalues --- 0.36429 0.36491 0.36640 0.37220 0.38526 Eigenvalues --- 0.39162 0.40345 0.41422 0.42407 0.42929 Eigenvalues --- 0.43177 0.43789 0.46094 0.46236 0.46875 Eigenvalues --- 0.47115 0.47371 0.47625 0.48013 0.48319 Eigenvalues --- 0.48841 0.49546 0.50632 0.52236 0.52827 Eigenvalues --- 0.53556 0.53848 0.54607 0.55806 0.60185 Eigenvalues --- 0.63704 0.67466 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.72637813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72501915D-03 Quartic linear search produced a step of -0.75995. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 0.00000 1.56209 A2 1.85427 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.894435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103196 6.706988 2 9 0 -1.697890 11.030898 3.033324 3 9 0 2.321176 9.169572 -0.074203 4 8 0 1.177291 8.315278 4.492402 5 7 0 1.079644 11.286681 4.980745 6 7 0 2.365484 11.070308 5.325329 7 7 0 2.158507 13.025111 4.211844 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577083 4.015052 12.028573 10 6 0 2.968299 12.140102 4.843939 11 6 0 0.977188 12.448410 4.315630 12 6 0 0.046925 10.313805 5.240875 13 6 0 0.063480 9.133605 4.239531 14 6 0 -1.258149 8.319286 4.395901 15 6 0 -1.262558 7.089617 3.487103 16 6 0 -1.427921 7.895399 5.824342 17 6 0 -2.170534 7.374855 8.072305 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820746 4.525180 11.313056 20 6 0 0.069092 6.385301 8.712483 21 6 0 -0.209409 6.270646 10.078576 22 6 0 0.686334 5.659751 10.934054 23 6 0 1.889813 5.153211 10.432547 24 6 0 2.181404 5.264918 9.070383 25 6 0 1.275733 5.875556 8.223220 26 6 0 0.192784 9.629637 2.811920 27 6 0 1.221348 9.171546 1.995040 28 6 0 1.317740 9.627876 0.693659 29 6 0 0.424141 10.533358 0.153401 30 6 0 -0.604212 11.000365 0.960196 31 6 0 -0.697878 10.542425 2.259058 32 1 0 4.029008 12.289442 4.960005 33 1 0 0.037385 12.824346 3.946991 34 1 0 0.991749 7.853982 5.328306 35 1 0 -2.085138 8.975127 4.125335 36 1 0 -2.727362 7.232230 8.982035 37 1 0 -1.127647 6.672356 10.482492 38 1 0 0.464427 5.577794 11.987982 39 1 0 3.110736 4.872446 8.683983 40 1 0 1.494954 5.956810 7.169188 41 1 0 1.937652 8.464623 2.381727 42 1 0 0.534641 10.864792 -0.868133 43 1 0 -1.328729 11.713604 0.596341 44 1 0 -0.907543 10.831524 5.209488 45 1 0 0.199172 9.921048 6.243318 46 1 0 -0.412159 6.452173 3.721667 47 1 0 -2.178106 6.518182 3.627621 48 1 0 -1.197726 7.387447 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382633 3.401848 5.619257 3.012847 0.000000 6 N 6.202049 4.665389 5.724483 3.113801 1.348681 7 N 7.487708 4.498622 5.767308 4.819131 2.185702 8 N 2.551100 5.225479 7.390688 2.793615 4.523577 9 N 9.328367 12.568291 13.214520 9.002489 10.430037 10 C 7.364440 5.126596 5.781949 4.237991 2.077032 11 C 6.296999 3.287809 5.641606 4.141747 1.342568 12 C 3.966858 2.903771 5.893347 2.414963 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789333 2.437354 3.822663 15 C 3.752963 3.991131 5.463723 2.909594 5.033113 16 C 1.731160 4.206426 7.104370 2.955925 4.301201 17 C 1.711866 6.243506 9.474284 4.990795 5.951788 18 C 2.538383 6.275041 8.760628 4.097415 5.467154 19 C 8.171579 11.458464 12.308111 7.974152 9.425895 20 C 3.975438 7.546963 9.488408 4.770954 6.242645 21 C 4.688188 8.631985 10.857557 6.108093 7.267059 22 C 6.059615 9.846588 11.669330 6.984822 8.201154 23 C 6.749029 10.107786 11.256510 6.766955 8.246089 24 C 6.283989 9.205517 9.944310 5.592034 7.362109 25 C 4.971899 7.896519 8.988365 4.458804 6.311289 26 C 5.204129 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503067 4.066513 1.344076 4.021578 4.602980 29 C 7.740954 3.611719 2.347437 4.930927 4.929546 30 C 6.833870 2.344125 3.602732 4.781205 4.368313 31 C 5.531248 1.355772 4.055061 3.669369 3.334829 32 H 8.283945 6.171985 6.163889 4.913748 3.115238 33 H 6.208891 2.657521 5.894326 4.682793 2.125880 34 H 4.138696 4.753305 5.717102 0.972602 3.451369 35 H 2.844897 2.359798 6.090117 3.348669 4.011341 36 H 2.442361 7.132802 10.547818 6.047819 6.851437 37 H 4.410462 8.649403 11.383069 6.625187 7.512213 38 H 6.753028 10.705039 12.721819 8.011598 9.059318 39 H 7.106788 9.642582 9.787467 5.758529 7.679956 40 H 4.915186 7.283268 7.966881 3.581684 5.776616 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889346 43 H 7.269946 2.557587 4.499282 5.745264 5.020510 44 H 3.696826 2.323810 6.411248 3.345481 2.051439 45 H 3.624989 3.890331 6.706615 2.569226 2.057735 46 H 4.223778 4.805377 5.409621 2.567401 5.213753 47 H 3.538313 4.576943 6.401321 3.903344 5.931481 48 H 4.648428 3.724837 4.678737 3.271878 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688090 0.000000 9 N 9.807042 12.012275 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863058 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289156 9.910053 3.468047 13 C 3.198281 4.419698 2.953873 9.960630 4.224016 14 C 4.643563 5.818265 2.463259 10.008176 5.715089 15 C 5.691017 6.889051 3.133090 10.287457 6.726705 16 C 4.971819 6.463479 1.301537 8.865644 6.189140 17 C 6.463568 8.097478 2.300814 7.744381 7.716057 18 C 5.740932 7.617437 1.376349 6.843735 7.045198 19 C 8.882501 11.095701 6.465057 1.159414 9.992912 20 C 6.220572 8.289058 2.455743 5.377781 7.515902 21 C 7.229121 9.254641 3.729608 4.819514 8.482321 22 C 7.971917 10.079877 4.867802 3.501348 9.181058 23 C 7.830835 10.036740 5.070826 2.586422 9.011789 24 C 6.910996 9.155682 4.228669 3.501567 8.108649 25 C 6.047378 8.245397 2.849236 4.820622 7.316342 26 C 3.621241 4.165705 4.409945 11.310337 4.258523 27 C 4.000647 4.543397 5.167416 11.524352 4.469944 28 C 4.962937 4.962431 6.510105 12.848684 5.124495 29 C 5.550312 5.068315 7.178617 13.908596 5.572747 30 C 5.279997 4.722862 6.658383 13.739970 5.398638 31 C 4.366334 4.258643 5.336317 12.503012 4.761832 32 H 2.094531 2.144697 6.883065 10.891943 1.077440 33 H 3.224362 2.147002 6.088908 12.467762 3.140536 34 H 3.497415 5.417415 1.961283 8.143396 4.744701 35 H 5.063379 5.866718 3.314892 10.914406 6.005888 36 H 7.351151 8.954547 3.340556 7.705690 8.582051 37 H 7.624977 9.511957 4.075904 5.620153 8.858120 38 H 8.841530 10.899575 5.825722 3.483165 10.018513 39 H 7.088685 9.347337 4.861795 3.484090 8.221013 40 H 5.505043 7.690713 2.492030 5.631990 6.768356 41 H 3.954419 4.918959 4.919416 10.749328 4.542452 42 H 6.461671 5.754137 8.247091 14.916447 6.338523 43 H 6.035261 5.191602 7.413516 14.629785 6.057098 44 H 3.283770 3.899716 3.763623 10.633724 4.107086 45 H 2.618475 4.195365 2.695690 8.930859 3.814515 46 H 5.622651 7.074752 2.924636 9.531962 6.711150 47 H 6.651938 7.841407 3.442848 10.486364 7.718219 48 H 5.879860 6.795545 4.132811 11.228166 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866820 3.896903 2.549983 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477764 17 C 7.054198 4.644518 4.772229 3.903888 4.682932 18 C 6.703042 4.263523 4.238387 3.656513 4.326015 19 C 10.730342 8.835929 8.881151 8.881422 9.192130 20 C 7.544418 5.242681 5.249810 4.912713 5.438194 21 C 8.531373 6.310008 6.508875 6.131035 6.725129 22 C 9.485464 7.381148 7.567842 7.321311 7.829417 23 C 9.563969 7.548605 7.585017 7.508316 7.869327 24 C 8.698297 6.686733 6.541366 6.558237 6.809069 25 C 7.652503 5.486566 5.287175 5.200072 5.508872 26 C 3.289667 2.527683 1.516853 2.516192 3.004263 27 C 4.022759 3.635859 2.525835 3.555050 3.567978 28 C 4.603266 4.771021 3.793505 4.696190 4.572092 29 C 4.614914 5.106161 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406800 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118965 6.635841 7.563617 33 H 1.077243 2.824366 3.702409 4.709086 5.898174 34 H 4.704731 2.636488 1.919518 2.479502 3.009350 35 H 4.634409 2.753576 2.157479 1.089607 2.153862 36 H 7.918810 5.584716 5.821972 4.936892 5.688608 37 H 8.707658 6.489554 6.815503 6.306822 7.009120 38 H 10.311802 8.253942 8.534813 8.253650 8.805284 39 H 9.001654 7.130941 6.869964 7.025348 7.144867 40 H 7.109975 4.979818 4.552365 4.566398 4.737602 41 H 4.531339 3.894747 2.722406 3.780365 3.654292 42 H 5.438299 6.153164 5.413616 6.115860 6.037379 43 H 4.437376 5.042178 4.676268 5.095393 5.453636 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087349 2.157230 2.846468 4.213120 46 H 6.183683 4.175039 2.772091 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236235 2.805415 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828119 7.187914 6.530278 10.534335 7.363077 28 C 6.071576 8.466910 7.874888 11.877210 8.739276 29 C 6.522923 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426409 7.714702 32 H 7.059233 8.501405 7.732750 10.104698 8.038713 33 H 5.474128 7.182622 7.017612 11.440374 8.010757 34 H 2.470339 4.214158 3.203510 7.088257 3.802759 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718477 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847958 7.102638 6.268695 9.801414 6.920519 42 H 7.580116 9.971412 9.579860 13.921146 10.586349 43 H 6.474606 8.684665 8.601620 13.555057 9.809000 44 H 3.044613 4.662556 4.599599 9.535389 5.744014 45 H 2.631773 3.929860 3.455212 7.854316 4.314535 46 H 2.745162 4.782393 4.140483 8.473144 5.014412 47 H 2.699090 4.526495 4.395805 9.382243 5.560879 48 H 3.427878 5.713612 5.374976 10.150566 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053875 8.999570 7.885033 6.674434 27 C 8.706655 9.618987 9.369386 8.139037 7.046753 28 C 10.083642 11.000471 10.732932 9.484241 8.412845 29 C 10.820406 11.833987 11.694230 10.505094 9.356404 30 C 10.279638 11.387076 11.407664 10.316498 9.085669 31 C 8.923652 10.050478 10.126485 9.084960 7.825985 32 H 8.966039 9.529719 9.243953 8.345825 7.705000 33 H 8.978208 10.028539 10.214707 9.380347 8.252595 34 H 5.149253 6.027631 5.844139 4.703368 3.517861 35 H 6.802474 8.064207 8.377840 7.511493 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286429 9.087101 8.705369 7.418602 6.423741 42 H 11.894966 12.899887 12.734364 11.525819 10.396845 43 H 10.990517 12.148166 12.253519 11.212314 9.951649 44 H 6.707982 7.877711 8.206631 7.445482 6.197653 45 H 5.310516 6.356020 6.568119 5.796645 4.630875 46 H 6.362732 7.338470 7.212648 6.061758 4.842050 47 H 6.749212 7.894674 8.044758 7.085171 5.784592 48 H 7.780701 8.868335 8.852765 7.736754 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137631 5.712846 6.259580 6.255151 33 H 3.393920 4.307532 4.737182 4.448542 3.558018 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234994 8.256595 9.528858 9.938520 9.113534 37 H 8.326267 9.154265 10.513622 11.135775 10.472810 38 H 10.034507 10.646448 12.028841 12.830297 12.335247 39 H 8.101015 8.172760 9.469648 10.584637 10.536086 40 H 5.845604 6.097638 7.445844 8.444684 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263449 45 H 3.443756 4.433336 5.668849 6.124755 5.451764 46 H 3.360041 3.611727 4.716616 5.485251 5.324345 47 H 3.995953 4.611068 5.522614 5.912997 5.448143 48 H 2.664147 3.038884 3.795292 4.214913 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717573 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388311 5.246271 0.000000 35 H 2.804265 7.004580 4.399250 3.488745 0.000000 36 H 7.763673 9.348832 8.016686 5.250533 5.199777 37 H 9.098736 9.414914 9.050803 5.696816 6.828835 38 H 10.984100 10.351082 10.832931 7.057647 8.936630 39 H 9.377306 8.350034 9.752810 4.963893 8.038058 40 H 7.067231 7.169669 7.724643 2.690970 5.585010 41 H 3.358322 5.064635 5.006820 3.154353 4.414026 42 H 3.376736 6.943156 5.222311 6.904330 5.947167 43 H 2.129381 6.933866 3.785085 6.532442 4.530476 44 H 2.971965 5.153378 2.541284 3.533722 2.451190 45 H 4.130997 4.682288 3.705189 2.395452 3.255564 46 H 4.353277 7.438491 6.391983 2.552903 3.054030 47 H 4.500952 8.579683 6.691644 3.837274 2.508573 48 H 3.199570 7.595261 5.774943 3.652596 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844811 10.138260 7.348354 5.422628 42 H 10.993724 12.213779 13.900969 11.566650 9.466203 43 H 9.610346 11.099126 13.062659 11.485655 9.182384 44 H 5.522569 6.719500 8.685157 7.983064 5.777132 45 H 4.826481 5.503185 7.206620 6.318421 4.272174 46 H 5.800011 6.802144 8.358523 6.287361 3.970877 47 H 5.429668 6.936604 8.818329 7.499806 5.133147 48 H 6.718200 8.072401 9.857020 7.990544 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187925 4.651638 4.331922 47 H 4.720207 6.816437 6.074744 4.766714 4.906406 48 H 3.315803 5.104005 4.705289 4.427656 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497034386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098513376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= 0.000001 -0.000013 0.000015 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000010 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 874. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005770 0.000002238 2 9 0.000002896 0.000004297 0.000002019 3 9 -0.000002738 -0.000002442 -0.000001289 4 8 -0.000001073 -0.000001366 -0.000000658 5 7 0.000004629 -0.000001341 0.000000095 6 7 0.000004587 -0.000003676 -0.000000879 7 7 0.000007519 -0.000003077 -0.000000296 8 7 -0.000001486 0.000001269 0.000000313 9 7 -0.000003644 -0.000007467 -0.000003334 10 6 0.000006274 -0.000004672 -0.000001084 11 6 0.000006480 -0.000000998 0.000000445 12 6 0.000003130 0.000000577 0.000000612 13 6 0.000000248 0.000000880 0.000000348 14 6 -0.000001148 0.000003167 0.000001077 15 6 -0.000004027 0.000003423 0.000000831 16 6 -0.000000862 0.000003160 0.000001111 17 6 -0.000000266 0.000004002 0.000001520 18 6 -0.000001095 0.000001736 0.000000551 19 6 -0.000003175 -0.000005944 -0.000002624 20 6 -0.000001644 -0.000000246 -0.000000308 21 6 -0.000000835 0.000000015 -0.000000105 22 6 -0.000001418 -0.000001870 -0.000000879 23 6 -0.000002714 -0.000003967 -0.000001870 24 6 -0.000003446 -0.000004213 -0.000002107 25 6 -0.000002945 -0.000002417 -0.000001274 26 6 0.000000115 0.000000843 0.000000363 27 6 -0.000001281 -0.000000865 -0.000000476 28 6 -0.000001401 -0.000000714 -0.000000456 29 6 -0.000000054 0.000001012 0.000000379 30 6 0.000001365 0.000002738 0.000001244 31 6 0.000001485 0.000002602 0.000001184 32 1 0.000006593 -0.000006715 -0.000001801 33 1 0.000006865 0.000000898 0.000001170 34 1 -0.000001343 -0.000001183 -0.000000641 35 1 -0.000000143 0.000004739 0.000001813 36 1 0.000000126 0.000004853 0.000001887 37 1 0.000000173 0.000001590 0.000000633 38 1 -0.000000778 -0.000001699 -0.000000753 39 1 -0.000004441 -0.000005865 -0.000002799 40 1 -0.000003523 -0.000002530 -0.000001395 41 1 -0.000002301 -0.000002275 -0.000001154 42 1 -0.000000190 0.000001046 0.000000388 43 1 0.000002416 0.000004168 0.000001903 44 1 0.000004114 0.000002357 0.000001415 45 1 0.000003152 0.000000075 0.000000391 46 1 -0.000005067 0.000001764 0.000000078 47 1 -0.000005014 0.000005061 0.000001334 48 1 -0.000004241 0.000003503 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007519 RMS 0.000002803 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 0.000000022 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= -3.46D-11 DEPred=-2.89D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00232 0.00287 0.00349 0.00699 Eigenvalues --- 0.00842 0.01135 0.01376 0.01692 0.01749 Eigenvalues --- 0.01825 0.01891 0.01966 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02252 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02301 0.02312 0.02318 0.02328 0.02550 Eigenvalues --- 0.02607 0.02691 0.03834 0.04544 0.04738 Eigenvalues --- 0.04854 0.04989 0.05384 0.05459 0.05599 Eigenvalues --- 0.05697 0.05945 0.05986 0.06547 0.06990 Eigenvalues --- 0.07581 0.08299 0.08511 0.09610 0.12754 Eigenvalues --- 0.14844 0.15533 0.15809 0.15898 0.15984 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16085 0.16164 0.16499 0.17147 Eigenvalues --- 0.19194 0.19511 0.20717 0.22057 0.22258 Eigenvalues --- 0.22816 0.22926 0.23103 0.23668 0.24058 Eigenvalues --- 0.24281 0.24672 0.24963 0.25001 0.25150 Eigenvalues --- 0.25259 0.25768 0.25992 0.26399 0.26482 Eigenvalues --- 0.29544 0.30009 0.30519 0.31281 0.32534 Eigenvalues --- 0.33729 0.34204 0.34823 0.34945 0.34998 Eigenvalues --- 0.35059 0.35122 0.35356 0.35844 0.35949 Eigenvalues --- 0.35989 0.36001 0.36039 0.36080 0.36188 Eigenvalues --- 0.36428 0.36492 0.36650 0.37220 0.38548 Eigenvalues --- 0.39164 0.40321 0.41412 0.42410 0.42930 Eigenvalues --- 0.43163 0.43767 0.46092 0.46235 0.46862 Eigenvalues --- 0.47078 0.47367 0.47624 0.48013 0.48315 Eigenvalues --- 0.48843 0.49488 0.50626 0.52243 0.52820 Eigenvalues --- 0.53527 0.53851 0.54586 0.55850 0.60206 Eigenvalues --- 0.63706 0.67536 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.46140171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10576372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.193601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103222 6.706996 2 9 0 -1.697903 11.030885 3.033310 3 9 0 2.321193 9.169581 -0.074192 4 8 0 1.177296 8.315295 4.492411 5 7 0 1.079626 11.286693 4.980749 6 7 0 2.365462 11.070332 5.325358 7 7 0 2.158492 13.025122 4.211848 8 7 0 -0.480521 7.326299 6.511774 9 7 0 3.577075 4.015014 12.028556 10 6 0 2.968279 12.140125 4.843967 11 6 0 0.977174 12.448414 4.315620 12 6 0 0.046909 10.313814 5.240872 13 6 0 0.063478 9.133611 4.239532 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262537 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170522 7.374880 8.072313 18 6 0 -0.877207 7.027843 7.795480 19 6 0 2.820740 4.525151 11.313043 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209382 6.270689 10.078583 22 6 0 0.686358 5.659784 10.934057 23 6 0 1.889810 5.153191 10.432538 24 6 0 2.181377 5.264857 9.070365 25 6 0 1.275710 5.875504 8.223206 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171554 1.995046 28 6 0 1.317750 9.627880 0.693664 29 6 0 0.424145 10.533352 0.153399 30 6 0 -0.604215 11.000353 0.960187 31 6 0 -0.697883 10.542417 2.259051 32 1 0 4.028984 12.289473 4.960050 33 1 0 0.037375 12.824340 3.946960 34 1 0 0.991752 7.853994 5.328312 35 1 0 -2.085138 8.975113 4.125326 36 1 0 -2.727346 7.232264 8.982047 37 1 0 -1.127598 6.672442 10.482507 38 1 0 0.464471 5.577861 11.987991 39 1 0 3.110689 4.872344 8.683956 40 1 0 1.494910 5.956726 7.169167 41 1 0 1.937665 8.464639 2.381739 42 1 0 0.534647 10.864782 -0.868136 43 1 0 -1.328737 11.713584 0.596327 44 1 0 -0.907561 10.831528 5.209476 45 1 0 0.199150 9.921061 6.243318 46 1 0 -0.412135 6.452171 3.721682 47 1 0 -2.178082 6.518167 3.627620 48 1 0 -1.197697 7.387433 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382604 3.401856 5.619260 3.012843 0.000000 6 N 6.202015 4.665402 5.724505 3.113803 1.348681 7 N 7.487681 4.498635 5.767304 4.819121 2.185702 8 N 2.551100 5.225484 7.390686 2.793617 4.523584 9 N 9.328367 12.568304 13.214511 9.002490 10.430059 10 C 7.364408 5.126611 5.781966 4.237987 2.077032 11 C 6.296976 3.287818 5.641594 4.141736 1.342568 12 C 3.966831 2.903772 5.893347 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752979 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206425 7.104369 2.955924 4.301197 17 C 1.711866 6.243500 9.474281 4.990787 5.951765 18 C 2.538383 6.275041 8.760624 4.097411 5.467148 19 C 8.171579 11.458476 12.308102 7.974153 9.425915 20 C 3.975438 7.546968 9.488403 4.770952 6.242648 21 C 4.688189 8.631977 10.857542 6.108077 7.267032 22 C 6.059615 9.846584 11.669315 6.984809 8.201136 23 C 6.749029 10.107796 11.256502 6.766955 8.246105 24 C 6.283987 9.205538 9.944312 5.592049 7.362155 25 C 4.971897 7.896540 8.988369 4.458822 6.311334 26 C 5.204121 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503064 4.066513 1.344076 4.021578 4.602984 29 C 7.740949 3.611719 2.347437 4.930927 4.929553 30 C 6.833863 2.344125 3.602732 4.781205 4.368321 31 C 5.531239 1.355772 4.055061 3.669369 3.334836 32 H 8.283910 6.172002 6.163916 4.913747 3.115238 33 H 6.208874 2.657522 5.894298 4.682779 2.125879 34 H 4.138689 4.753306 5.717100 0.972602 3.451369 35 H 2.844896 2.359798 6.090117 3.348669 4.011345 36 H 2.442362 7.132793 10.547815 6.047810 6.851410 37 H 4.410464 8.649382 11.383046 6.625160 7.512156 38 H 6.753030 10.705029 12.721798 8.011578 9.059284 39 H 7.106786 9.642613 9.787477 5.758556 7.680028 40 H 4.915181 7.283300 7.966896 3.581724 5.776693 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498128 2.587625 5.970624 5.889353 43 H 7.269938 2.557587 4.499282 5.745263 5.020519 44 H 3.696802 2.323807 6.411246 3.345481 2.051440 45 H 3.624954 3.890330 6.706617 2.569227 2.057734 46 H 4.223791 4.805380 5.409627 2.567401 5.213752 47 H 3.538342 4.576942 6.401319 3.903343 5.931481 48 H 4.648445 3.724840 4.678733 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688096 0.000000 9 N 9.807057 12.012299 7.606811 0.000000 10 C 1.318932 1.355930 6.152131 10.863074 0.000000 11 C 2.201369 1.318663 5.760558 11.720542 2.082952 12 C 2.440317 3.587320 3.289166 9.910075 3.468047 13 C 3.198286 4.419695 2.953877 9.960636 4.224019 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889051 3.133078 10.287434 6.726708 16 C 4.971811 6.463475 1.301537 8.865643 6.189133 17 C 6.463534 8.097455 2.300814 7.744380 7.716026 18 C 5.740917 7.617430 1.376349 6.843734 7.045184 19 C 8.882513 11.095722 6.465056 1.159414 9.992925 20 C 6.220565 8.289060 2.455743 5.377780 7.515895 21 C 7.229076 9.254608 3.729606 4.819514 8.482277 22 C 7.971883 10.079854 4.867799 3.501348 9.181023 23 C 7.830842 10.036755 5.070825 2.586423 9.011796 24 C 6.911043 9.155732 4.228669 3.501567 8.108697 25 C 6.047423 8.245443 2.849237 4.820622 7.316387 26 C 3.621256 4.165706 4.409947 11.310341 4.258535 27 C 4.000665 4.543393 5.167415 11.524349 4.469956 28 C 4.962959 4.962431 6.510104 12.848680 5.124513 29 C 5.550336 5.068322 7.178617 13.908596 5.572770 30 C 5.280018 4.722874 6.658384 13.739975 5.398660 31 C 4.366351 4.258653 5.336320 12.503019 4.761849 32 H 2.094531 2.144697 6.883065 10.891954 1.077440 33 H 3.224362 2.147002 6.088919 12.467793 3.140536 34 H 3.497416 5.417410 1.961283 8.143397 4.744699 35 H 5.063385 5.866725 3.314893 10.914407 6.005894 36 H 7.351111 8.954519 3.340556 7.705688 8.582013 37 H 7.624899 9.511892 4.075900 5.620154 8.858041 38 H 8.841475 10.899532 5.825719 3.483165 10.018455 39 H 7.088766 9.347417 4.861797 3.484089 8.221097 40 H 5.505130 7.690793 2.492033 5.631990 6.768441 41 H 3.954433 4.918950 4.919414 10.749321 4.542458 42 H 6.461696 5.754145 8.247090 14.916446 6.338548 43 H 6.035282 5.191618 7.413518 14.629793 6.057122 44 H 3.283769 3.899718 3.763638 10.633752 4.107086 45 H 2.618470 4.195365 2.695702 8.930887 3.814512 46 H 5.622654 7.074749 2.924618 9.531930 6.711151 47 H 6.651941 7.841407 3.442838 10.486340 7.718221 48 H 5.879866 6.795544 4.132800 11.228140 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054182 4.644501 4.772221 3.903889 4.682940 18 C 6.703040 4.263521 4.238385 3.656511 4.326010 19 C 10.730366 8.835950 8.881156 8.881419 9.192108 20 C 7.544425 5.242688 5.249811 4.912712 5.438183 21 C 8.531351 6.309991 6.508862 6.131030 6.725126 22 C 9.485451 7.381141 7.567834 7.321306 7.829409 23 C 9.563988 7.548622 7.585021 7.508312 7.869308 24 C 8.698345 6.686773 6.541383 6.558235 6.809040 25 C 7.652549 5.486607 5.287194 5.200071 5.508845 26 C 3.289662 2.527683 1.516852 2.516192 3.004264 27 C 4.022748 3.635859 2.525835 3.555051 3.567979 28 C 4.603256 4.771021 3.793505 4.696190 4.572093 29 C 4.614910 5.106162 4.334264 5.072574 5.081130 30 C 3.982035 4.384012 3.832055 4.406799 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635844 7.563621 33 H 1.077243 2.824365 3.702399 4.709084 5.898168 34 H 4.704727 2.636491 1.919519 2.479500 3.009343 35 H 4.634414 2.753578 2.157480 1.089607 2.153863 36 H 7.918790 5.584696 5.821964 4.936893 5.688618 37 H 8.707607 6.489513 6.815478 6.306815 7.009126 38 H 10.311772 8.253921 8.534797 8.253645 8.805280 39 H 9.001727 7.131000 6.869992 7.025348 7.144830 40 H 7.110049 4.979884 4.552401 4.566398 4.737563 41 H 4.531325 3.894747 2.722406 3.780366 3.654291 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437381 5.042179 4.676268 5.095393 5.453637 44 H 2.639229 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846465 4.213116 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258218 6.734810 27 C 4.828118 7.187910 6.530275 10.534332 7.363074 28 C 6.071575 8.466906 7.874885 11.877206 8.739273 29 C 6.522922 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135090 7.910536 12.682278 9.047106 31 C 4.500105 6.782033 6.560216 11.426415 7.714703 32 H 7.059225 8.501370 7.732731 10.104705 8.038701 33 H 5.474129 7.182615 7.017616 11.440403 8.010769 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144398 41 H 4.847957 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971408 9.579858 13.921145 10.586347 43 H 6.474605 8.684660 8.601619 13.555063 9.809002 44 H 3.044615 4.662544 4.599604 9.535416 5.744027 45 H 2.631766 3.929835 3.455208 7.854342 4.314543 46 H 2.745160 4.782396 4.140473 8.473113 5.014393 47 H 2.699093 4.526512 4.395805 9.382220 5.560870 48 H 3.427878 5.713620 5.374972 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999572 7.885047 6.674449 27 C 8.706641 9.618974 9.369383 8.139046 7.046763 28 C 10.083628 11.000458 10.732928 9.484247 8.412852 29 C 10.820394 11.833977 11.694229 10.505103 9.356414 30 C 10.279628 11.387068 11.407668 10.316512 9.085682 31 C 8.923642 10.050471 10.126490 9.084976 7.826001 32 H 8.965985 9.529674 9.243955 8.345872 7.705044 33 H 8.978197 10.028537 10.214732 9.380395 8.252640 34 H 5.149238 6.027620 5.844139 4.703382 3.517877 35 H 6.802473 8.064206 8.377841 7.511496 6.139665 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705363 7.418607 6.423748 42 H 11.894954 12.899876 12.734362 11.525827 10.396854 43 H 10.990508 12.148159 12.253524 11.212329 9.951664 44 H 6.707974 7.877712 8.206654 7.445525 6.197694 45 H 5.310496 6.356012 6.568141 5.796694 4.630925 46 H 6.362723 7.338455 7.212620 6.061719 4.842012 47 H 6.749219 7.894673 8.044738 7.085135 5.784557 48 H 7.780696 8.868324 8.852744 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137650 5.712873 6.259610 6.255179 33 H 3.393903 4.307508 4.737156 4.448519 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113529 37 H 8.326243 9.154241 10.513599 11.135753 10.472789 38 H 10.034491 10.646429 12.028822 12.830280 12.335233 39 H 8.101039 8.172778 9.469663 10.584656 10.536109 40 H 5.845633 6.097661 7.445864 8.444705 8.270183 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263446 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360045 3.611732 4.716622 5.485257 5.324350 47 H 3.995952 4.611067 5.522613 5.912994 5.448141 48 H 2.664145 3.038880 3.795290 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388308 5.246266 0.000000 35 H 2.804265 7.004587 4.399253 3.488745 0.000000 36 H 7.763666 9.348788 8.016676 5.250525 5.199778 37 H 9.098714 9.414824 9.050766 5.696791 6.828831 38 H 10.984087 10.351012 10.832915 7.057629 8.936629 39 H 9.377332 8.350123 9.752878 4.963917 8.038062 40 H 7.067259 7.169757 7.724710 2.691011 5.585013 41 H 3.358322 5.064648 5.006796 3.154352 4.414026 42 H 3.376736 6.943190 5.222288 6.904329 5.947166 43 H 2.129381 6.933896 3.785074 6.532442 4.530475 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705193 2.395458 3.255561 46 H 4.353281 7.438494 6.391975 2.552895 3.054031 47 H 4.500951 8.579686 6.691640 3.837269 2.508572 48 H 3.199571 7.595267 5.774933 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844787 10.138239 7.348368 5.422650 42 H 10.993721 12.213757 13.900952 11.566667 9.466222 43 H 9.610340 11.099105 13.062646 11.485679 9.182409 44 H 5.522555 6.719469 8.685146 7.983121 5.777193 45 H 4.826452 5.503136 7.206598 6.318490 4.272252 46 H 5.800016 6.802144 8.358513 6.287313 3.970824 47 H 5.429688 6.936627 8.818337 7.499757 5.133093 48 H 6.718210 8.072404 9.857014 7.990506 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371504 6.436922 6.187930 4.651640 4.331918 47 H 4.720206 6.816435 6.074742 4.766716 4.906403 48 H 3.315798 5.104005 4.705291 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497141724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098620717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000001 0.000013 -0.000015 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000118 0.000005661 0.000002239 2 9 0.000002941 0.000004285 0.000001985 3 9 -0.000002733 -0.000002443 -0.000001284 4 8 -0.000000941 -0.000001281 -0.000000684 5 7 0.000004974 -0.000001177 0.000000097 6 7 0.000004610 -0.000003792 -0.000000896 7 7 0.000007432 -0.000003078 -0.000000278 8 7 -0.000001434 0.000001296 0.000000254 9 7 -0.000003653 -0.000007463 -0.000003328 10 6 0.000006145 -0.000004735 -0.000001066 11 6 0.000006355 -0.000001004 0.000000408 12 6 0.000003198 0.000000624 0.000000625 13 6 0.000000083 0.000000655 0.000000290 14 6 -0.000001075 0.000003305 0.000001101 15 6 -0.000004094 0.000003372 0.000000807 16 6 -0.000000926 0.000003147 0.000001170 17 6 -0.000000328 0.000004052 0.000001521 18 6 -0.000001082 0.000001732 0.000000522 19 6 -0.000003236 -0.000005871 -0.000002708 20 6 -0.000001613 -0.000000262 -0.000000280 21 6 -0.000000915 -0.000000016 -0.000000107 22 6 -0.000001404 -0.000001896 -0.000000885 23 6 -0.000002609 -0.000004036 -0.000001864 24 6 -0.000003405 -0.000004231 -0.000002001 25 6 -0.000002936 -0.000002329 -0.000001298 26 6 0.000000208 0.000000854 0.000000356 27 6 -0.000001251 -0.000000881 -0.000000485 28 6 -0.000001369 -0.000000753 -0.000000439 29 6 -0.000000064 0.000001025 0.000000382 30 6 0.000001338 0.000002768 0.000001242 31 6 0.000001336 0.000002706 0.000001177 32 1 0.000006609 -0.000006732 -0.000001788 33 1 0.000006859 0.000000936 0.000001181 34 1 -0.000001364 -0.000001255 -0.000000547 35 1 -0.000000110 0.000004756 0.000001829 36 1 0.000000117 0.000004894 0.000001897 37 1 0.000000170 0.000001535 0.000000624 38 1 -0.000000804 -0.000001715 -0.000000739 39 1 -0.000004446 -0.000005838 -0.000002808 40 1 -0.000003509 -0.000002520 -0.000001408 41 1 -0.000002318 -0.000002275 -0.000001165 42 1 -0.000000192 0.000001057 0.000000369 43 1 0.000002443 0.000004157 0.000001903 44 1 0.000004060 0.000002353 0.000001405 45 1 0.000003135 0.000000074 0.000000426 46 1 -0.000005056 0.000001763 0.000000074 47 1 -0.000005008 0.000005062 0.000001345 48 1 -0.000004260 0.000003512 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007463 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 1.00D-11 DEPred=-1.19D-11 R=-8.38D-01 Trust test=-8.38D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00233 0.00311 0.00353 0.00697 Eigenvalues --- 0.00844 0.01138 0.01376 0.01692 0.01749 Eigenvalues --- 0.01827 0.01894 0.01966 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02302 0.02312 0.02318 0.02328 0.02560 Eigenvalues --- 0.02612 0.02695 0.03853 0.04545 0.04741 Eigenvalues --- 0.04858 0.04988 0.05381 0.05459 0.05601 Eigenvalues --- 0.05697 0.05958 0.05986 0.06561 0.07043 Eigenvalues --- 0.07586 0.08329 0.08512 0.09614 0.12767 Eigenvalues --- 0.14907 0.15543 0.15835 0.15896 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16087 0.16164 0.16521 0.17159 Eigenvalues --- 0.19202 0.19517 0.20700 0.22056 0.22241 Eigenvalues --- 0.22844 0.22908 0.23111 0.23673 0.24051 Eigenvalues --- 0.24265 0.24663 0.24962 0.25003 0.25138 Eigenvalues --- 0.25253 0.25763 0.26000 0.26432 0.26483 Eigenvalues --- 0.29584 0.30006 0.30529 0.31306 0.32553 Eigenvalues --- 0.33746 0.34187 0.34830 0.34950 0.35001 Eigenvalues --- 0.35064 0.35126 0.35363 0.35845 0.35950 Eigenvalues --- 0.35989 0.36001 0.36038 0.36083 0.36195 Eigenvalues --- 0.36429 0.36491 0.36646 0.37227 0.38533 Eigenvalues --- 0.39167 0.40331 0.41419 0.42411 0.42931 Eigenvalues --- 0.43186 0.43784 0.46093 0.46234 0.46872 Eigenvalues --- 0.47107 0.47372 0.47627 0.48016 0.48321 Eigenvalues --- 0.48841 0.49538 0.50642 0.52236 0.52838 Eigenvalues --- 0.53571 0.53844 0.54586 0.55817 0.60194 Eigenvalues --- 0.63705 0.67455 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.67908865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76341809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85098 -0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93425 0.00000 0.00000 -0.00001 -0.00001 -2.93426 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00002 0.00002 -1.34735 D15 2.79722 0.00000 0.00000 0.00002 0.00002 2.79724 D16 0.75025 0.00000 0.00000 0.00002 0.00002 0.75027 D17 1.70800 0.00000 0.00000 0.00002 0.00002 1.70802 D18 -0.43059 0.00000 0.00000 0.00002 0.00002 -0.43057 D19 -2.47756 0.00000 0.00000 0.00002 0.00002 -2.47754 D20 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 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D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000042 0.000004 NO Predicted change in Energy=-1.804995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103187 6.706985 2 9 0 -1.697886 11.030903 3.033330 3 9 0 2.321170 9.169570 -0.074207 4 8 0 1.177290 8.315272 4.492399 5 7 0 1.079650 11.286677 4.980743 6 7 0 2.365493 11.070299 5.325312 7 7 0 2.158509 13.025110 4.211843 8 7 0 -0.480523 7.326307 6.511778 9 7 0 3.577085 4.015066 12.028581 10 6 0 2.968306 12.140095 4.843923 11 6 0 0.977189 12.448411 4.315637 12 6 0 0.046931 10.313802 5.240876 13 6 0 0.063481 9.133602 4.239531 14 6 0 -1.258149 8.319287 4.395901 15 6 0 -1.262562 7.089619 3.487102 16 6 0 -1.427922 7.895398 5.824341 17 6 0 -2.170539 7.374845 8.072301 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820747 4.525191 11.313062 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209417 6.270635 10.078575 22 6 0 0.686326 5.659743 10.934054 23 6 0 1.889813 5.153217 10.432552 24 6 0 2.181410 5.264934 9.070390 25 6 0 1.275738 5.875568 8.223225 26 6 0 0.192784 9.629637 2.811921 27 6 0 1.221345 9.171544 1.995038 28 6 0 1.317737 9.627876 0.693658 29 6 0 0.424139 10.533362 0.153403 30 6 0 -0.604210 11.000371 0.960201 31 6 0 -0.697876 10.542429 2.259062 32 1 0 4.029016 12.289431 4.959978 33 1 0 0.037383 12.824352 3.947011 34 1 0 0.991749 7.853977 5.328303 35 1 0 -2.085138 8.975129 4.125336 36 1 0 -2.727369 7.232215 8.982029 37 1 0 -1.127661 6.672335 10.482487 38 1 0 0.464414 5.577779 11.987980 39 1 0 3.110749 4.872473 8.683992 40 1 0 1.494964 5.956830 7.169194 41 1 0 1.937648 8.464618 2.381722 42 1 0 0.534639 10.864797 -0.868130 43 1 0 -1.328726 11.713614 0.596348 44 1 0 -0.907536 10.831522 5.209494 45 1 0 0.199182 9.921044 6.243319 46 1 0 -0.412165 6.452172 3.721666 47 1 0 -2.178111 6.518186 3.627619 48 1 0 -1.197728 7.387450 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849598 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647029 4.215468 4.784576 0.000000 5 N 5.382643 3.401843 5.619255 3.012849 0.000000 6 N 6.202063 4.665381 5.724468 3.113799 1.348681 7 N 7.487717 4.498615 5.767310 4.819137 2.185702 8 N 2.551100 5.225476 7.390689 2.793615 4.523576 9 N 9.328367 12.568286 13.214526 9.002490 10.430030 10 C 7.364453 5.126587 5.781937 4.237992 2.077032 11 C 6.297006 3.287805 5.641615 4.141754 1.342568 12 C 3.966867 2.903770 5.893347 2.414964 1.442451 13 C 3.993460 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752957 3.991133 5.463721 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301203 17 C 1.711866 6.243508 9.474285 4.990798 5.951798 18 C 2.538383 6.275040 8.760630 4.097417 5.467158 19 C 8.171580 11.458460 12.308116 7.974153 9.425889 20 C 3.975438 7.546961 9.488412 4.770956 6.242646 21 C 4.688188 8.631985 10.857563 6.108098 7.267067 22 C 6.059615 9.846586 11.669336 6.984827 8.201159 23 C 6.749030 10.107782 11.256515 6.766956 8.246085 24 C 6.283990 9.205510 9.944313 5.592032 7.362097 25 C 4.971900 7.896514 8.988367 4.458801 6.311279 26 C 5.204131 2.363726 3.615442 2.349641 2.869861 27 C 6.352225 3.613472 2.343372 2.640446 3.661735 28 C 7.503068 4.066513 1.344076 4.021577 4.602977 29 C 7.740955 3.611719 2.347437 4.930927 4.929542 30 C 6.833872 2.344126 3.602732 4.781205 4.368308 31 C 5.531250 1.355772 4.055061 3.669369 3.334824 32 H 8.283960 6.171974 6.163869 4.913747 3.115238 33 H 6.208894 2.657523 5.894345 4.682802 2.125880 34 H 4.138699 4.753304 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132804 10.547819 6.047823 6.851449 37 H 4.410461 8.649406 11.383076 6.625195 7.512228 38 H 6.753028 10.705039 12.721826 8.011604 9.059327 39 H 7.106789 9.642573 9.787468 5.758523 7.679938 40 H 4.915187 7.283260 7.966880 3.581676 5.776598 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889341 43 H 7.269948 2.557588 4.499282 5.745263 5.020504 44 H 3.696833 2.323810 6.411250 3.345481 2.051439 45 H 3.625003 3.890331 6.706614 2.569225 2.057736 46 H 4.223772 4.805379 5.409622 2.567399 5.213754 47 H 3.538306 4.576943 6.401318 3.903342 5.931480 48 H 4.648424 3.724839 4.678733 3.271875 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688090 0.000000 9 N 9.807042 12.012270 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863057 0.000000 11 C 2.201369 1.318663 5.760548 11.720506 2.082952 12 C 2.440317 3.587320 3.289152 9.910044 3.468047 13 C 3.198277 4.419700 2.953872 9.960628 4.224014 14 C 4.643561 5.818265 2.463259 10.008177 5.715087 15 C 5.691012 6.889052 3.133093 10.287464 6.726702 16 C 4.971823 6.463481 1.301537 8.865644 6.189143 17 C 6.463584 8.097487 2.300814 7.744381 7.716072 18 C 5.740942 7.617441 1.376349 6.843735 7.045207 19 C 8.882502 11.095697 6.465057 1.159414 9.992913 20 C 6.220580 8.289061 2.455744 5.377781 7.515909 21 C 7.229139 9.254651 3.729609 4.819514 8.482339 22 C 7.971932 10.079885 4.867802 3.501348 9.181073 23 C 7.830838 10.036739 5.070827 2.586422 9.011792 24 C 6.910988 9.155672 4.228669 3.501567 8.108641 25 C 6.047371 8.245388 2.849236 4.820622 7.316336 26 C 3.621230 4.165705 4.409945 11.310337 4.258515 27 C 4.000634 4.543399 5.167416 11.524355 4.469934 28 C 4.962922 4.962431 6.510105 12.848687 5.124482 29 C 5.550297 5.068311 7.178617 13.908597 5.572732 30 C 5.279983 4.722856 6.658382 13.739969 5.398623 31 C 4.366322 4.258638 5.336316 12.503010 4.761820 32 H 2.094531 2.144697 6.883068 10.891947 1.077440 33 H 3.224363 2.147002 6.088904 12.467750 3.140536 34 H 3.497415 5.417420 1.961283 8.143397 4.744703 35 H 5.063378 5.866717 3.314892 10.914406 6.005886 36 H 7.351171 8.954559 3.340556 7.705690 8.582070 37 H 7.625004 9.511974 4.075905 5.620153 8.858147 38 H 8.841551 10.899588 5.825723 3.483165 10.018534 39 H 7.088666 9.347319 4.861795 3.484090 8.220995 40 H 5.505024 7.690696 2.492030 5.631990 6.768338 41 H 3.954408 4.918964 4.919417 10.749333 4.542446 42 H 6.461655 5.754132 8.247091 14.916449 6.338507 43 H 6.035247 5.191593 7.413516 14.629783 6.057083 44 H 3.283771 3.899714 3.763618 10.633713 4.107086 45 H 2.618478 4.195365 2.695687 8.930849 3.814518 46 H 5.622647 7.074755 2.924638 9.531969 6.711148 47 H 6.651934 7.841407 3.442853 10.486375 7.718216 48 H 5.879851 6.795544 4.132813 11.228171 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503808 1.499649 2.477763 17 C 7.054204 4.644525 4.772232 3.903888 4.682929 18 C 6.703043 4.263523 4.238388 3.656513 4.326015 19 C 10.730335 8.835922 8.881149 8.881423 9.192135 20 C 7.544417 5.242679 5.249810 4.912714 5.438196 21 C 8.531378 6.310011 6.508878 6.131036 6.725129 22 C 9.485465 7.381149 7.567845 7.321312 7.829419 23 C 9.563963 7.548599 7.585016 7.508317 7.869332 24 C 8.698285 6.686721 6.541362 6.558238 6.809076 25 C 7.652492 5.486555 5.287170 5.200073 5.508879 26 C 3.289672 2.527683 1.516852 2.516191 3.004263 27 C 4.022767 3.635859 2.525835 3.555050 3.567977 28 C 4.603273 4.771020 3.793505 4.696190 4.572092 29 C 4.614918 5.106161 4.334264 5.072574 5.081129 30 C 3.982034 4.384010 3.832055 4.406800 4.702408 31 C 3.266208 3.081919 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702416 4.709089 5.898181 34 H 4.704735 2.636487 1.919518 2.479502 3.009349 35 H 4.634409 2.753578 2.157479 1.089607 2.153862 36 H 7.918817 5.584724 5.821976 4.936892 5.688604 37 H 8.707669 6.489564 6.815509 6.306823 7.009118 38 H 10.311807 8.253945 8.534816 8.253651 8.805284 39 H 9.001636 7.130925 6.869957 7.025349 7.144876 40 H 7.109958 4.979801 4.552357 4.566398 4.737612 41 H 4.531348 3.894747 2.722407 3.780365 3.654289 42 H 5.438302 6.153163 5.413616 6.115860 6.037380 43 H 4.437374 5.042177 4.676268 5.095393 5.453638 44 H 2.639223 1.086291 2.183262 2.663867 4.134552 45 H 3.272436 1.087350 2.157230 2.846470 4.213121 46 H 6.183688 4.175040 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496365 3.708427 1.398899 22 C 5.964676 4.392366 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140547 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258215 6.734810 27 C 4.828119 7.187916 6.530280 10.534337 7.363079 28 C 6.071576 8.466911 7.874889 11.877213 8.739278 29 C 6.522923 8.911651 8.507853 12.898831 9.517896 30 C 5.829170 8.135096 7.910538 12.682272 9.047105 31 C 4.500106 6.782040 6.560217 11.426407 7.714701 32 H 7.059237 8.501423 7.732761 10.104703 8.038724 33 H 5.474128 7.182623 7.017609 11.440363 8.010751 34 H 2.470340 4.214161 3.203512 7.088257 3.802761 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718476 2.721971 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032652 2.677034 4.580276 2.144399 41 H 4.847958 7.102640 6.268697 9.801418 6.920522 42 H 7.580116 9.971413 9.579861 13.921148 10.586350 43 H 6.474606 8.684667 8.601620 13.555055 9.809000 44 H 3.044612 4.662559 4.599597 9.535379 5.744008 45 H 2.631777 3.929871 3.455214 7.854307 4.314532 46 H 2.745161 4.782388 4.140483 8.473150 5.014414 47 H 2.699090 4.526491 4.395807 9.382252 5.560884 48 H 3.427878 5.713610 5.374976 10.150571 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015543 9.053877 8.999570 7.885030 6.674432 27 C 8.706660 9.618992 9.369388 8.139037 7.046753 28 C 10.083647 11.000476 10.732935 9.484241 8.412844 29 C 10.820410 11.833991 11.694232 10.505093 9.356403 30 C 10.279641 11.387078 11.407664 10.316495 9.085666 31 C 8.923654 10.050479 10.126484 9.084956 7.825981 32 H 8.966062 9.529739 9.243961 8.345819 7.704996 33 H 8.978207 10.028535 10.214698 9.380334 8.252583 34 H 5.149258 6.027635 5.844140 4.703365 3.517857 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235137 5.267316 5.289056 4.294316 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286435 9.087107 8.705373 7.418603 6.423742 42 H 11.894970 12.899890 12.734365 11.525819 10.396845 43 H 10.990518 12.148166 12.253518 11.212310 9.951646 44 H 6.707981 7.877708 8.206622 7.445469 6.197640 45 H 5.310521 6.356020 6.568111 5.796630 4.630862 46 H 6.362732 7.338472 7.212654 6.061766 4.842058 47 H 6.749213 7.894677 8.044766 7.085183 5.784603 48 H 7.780701 8.868336 8.852770 7.736760 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137617 5.712827 6.259559 6.255132 33 H 3.393933 4.307548 4.737200 4.448558 3.558030 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234996 8.256597 9.528860 9.938521 9.113536 37 H 8.326272 9.154271 10.513628 11.135780 10.472814 38 H 10.034511 10.646454 12.028847 12.830301 12.335249 39 H 8.101010 8.172758 9.469646 10.584635 10.536081 40 H 5.845598 6.097635 7.445842 8.444681 8.270153 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668848 6.124754 5.451763 46 H 3.360042 3.611728 4.716618 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912996 5.448143 48 H 2.664145 3.038881 3.795290 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717558 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388312 5.246276 0.000000 35 H 2.804265 7.004577 4.399251 3.488746 0.000000 36 H 7.763675 9.348854 8.016687 5.250537 5.199776 37 H 9.098740 9.414946 9.050807 5.696823 6.828835 38 H 10.984103 10.351110 10.832930 7.057652 8.936631 39 H 9.377300 8.350016 9.752792 4.963887 8.038058 40 H 7.067225 7.169651 7.724628 2.690961 5.585010 41 H 3.358322 5.064625 5.006837 3.154354 4.414025 42 H 3.376736 6.943133 5.222327 6.904331 5.947166 43 H 2.129381 6.933847 3.785093 6.532442 4.530476 44 H 2.971966 5.153378 2.541281 3.533720 2.451191 45 H 4.130996 4.682291 3.705186 2.395451 3.255567 46 H 4.353279 7.438488 6.391991 2.552903 3.054030 47 H 4.500952 8.579678 6.691648 3.837275 2.508572 48 H 3.199571 7.595250 5.774951 3.652595 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263605 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844818 10.138267 7.348353 5.422625 42 H 10.993725 12.213784 13.900974 11.566648 9.466201 43 H 9.610347 11.099129 13.062660 11.485649 9.182379 44 H 5.522574 6.719506 8.685156 7.983046 5.777115 45 H 4.826493 5.503197 7.206625 6.318400 4.272153 46 H 5.800005 6.802141 8.358523 6.287373 3.970889 47 H 5.429662 6.936601 8.818330 7.499822 5.133163 48 H 6.718197 8.072399 9.857021 7.990552 5.625157 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371499 6.436919 6.187929 4.651638 4.331922 47 H 4.720204 6.816436 6.074744 4.766714 4.906409 48 H 3.315798 5.104005 4.705291 4.427656 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497223838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098702818 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000001 -0.000017 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000109 0.000005738 0.000002206 2 9 0.000002869 0.000004329 0.000002032 3 9 -0.000002785 -0.000002415 -0.000001262 4 8 -0.000001112 -0.000001392 -0.000000564 5 7 0.000004525 -0.000001383 0.000000155 6 7 0.000004634 -0.000003702 -0.000000848 7 7 0.000007427 -0.000003126 -0.000000272 8 7 -0.000001488 0.000001256 0.000000368 9 7 -0.000003622 -0.000007492 -0.000003332 10 6 0.000006288 -0.000004645 -0.000001104 11 6 0.000006537 -0.000000926 0.000000307 12 6 0.000003125 0.000000567 0.000000602 13 6 0.000000306 0.000000932 0.000000363 14 6 -0.000001080 0.000003185 0.000001102 15 6 -0.000004065 0.000003372 0.000000818 16 6 -0.000000957 0.000003146 0.000001085 17 6 -0.000000153 0.000004050 0.000001555 18 6 -0.000001134 0.000001662 0.000000544 19 6 -0.000003241 -0.000005899 -0.000002644 20 6 -0.000001661 -0.000000197 -0.000000315 21 6 -0.000000810 -0.000000065 -0.000000113 22 6 -0.000001392 -0.000001833 -0.000000912 23 6 -0.000002715 -0.000003970 -0.000001862 24 6 -0.000003522 -0.000004212 -0.000002114 25 6 -0.000002884 -0.000002390 -0.000001234 26 6 0.000000131 0.000000852 0.000000312 27 6 -0.000001300 -0.000000861 -0.000000457 28 6 -0.000001382 -0.000000713 -0.000000533 29 6 -0.000000055 0.000001011 0.000000405 30 6 0.000001376 0.000002717 0.000001259 31 6 0.000001536 0.000002550 0.000001130 32 1 0.000006595 -0.000006710 -0.000001779 33 1 0.000006904 0.000000881 0.000001194 34 1 -0.000001328 -0.000001121 -0.000000712 35 1 -0.000000121 0.000004772 0.000001834 36 1 0.000000140 0.000004854 0.000001907 37 1 0.000000157 0.000001614 0.000000639 38 1 -0.000000771 -0.000001695 -0.000000770 39 1 -0.000004443 -0.000005875 -0.000002803 40 1 -0.000003533 -0.000002550 -0.000001399 41 1 -0.000002300 -0.000002261 -0.000001136 42 1 -0.000000183 0.000001043 0.000000398 43 1 0.000002406 0.000004178 0.000001900 44 1 0.000004134 0.000002343 0.000001428 45 1 0.000003166 0.000000047 0.000000376 46 1 -0.000005080 0.000001781 0.000000064 47 1 -0.000005012 0.000005061 0.000001346 48 1 -0.000004239 0.000003493 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007492 RMS 0.000002803 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 0.000000037 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= 1.82D-12 DEPred=-1.80D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00231 0.00285 0.00349 0.00698 Eigenvalues --- 0.00841 0.01134 0.01370 0.01692 0.01748 Eigenvalues --- 0.01825 0.01891 0.01966 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02302 0.02312 0.02318 0.02328 0.02548 Eigenvalues --- 0.02609 0.02690 0.03838 0.04544 0.04740 Eigenvalues --- 0.04857 0.04989 0.05380 0.05455 0.05600 Eigenvalues --- 0.05697 0.05943 0.05987 0.06550 0.06988 Eigenvalues --- 0.07583 0.08301 0.08508 0.09614 0.12753 Eigenvalues --- 0.14842 0.15526 0.15810 0.15897 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16085 0.16164 0.16504 0.17160 Eigenvalues --- 0.19200 0.19514 0.20697 0.22056 0.22245 Eigenvalues --- 0.22820 0.22912 0.23105 0.23670 0.24058 Eigenvalues --- 0.24277 0.24664 0.24963 0.25001 0.25137 Eigenvalues --- 0.25260 0.25764 0.25997 0.26403 0.26488 Eigenvalues --- 0.29550 0.30007 0.30518 0.31274 0.32541 Eigenvalues --- 0.33736 0.34201 0.34819 0.34945 0.34998 Eigenvalues --- 0.35059 0.35123 0.35357 0.35844 0.35949 Eigenvalues --- 0.35990 0.36001 0.36039 0.36080 0.36188 Eigenvalues --- 0.36427 0.36491 0.36646 0.37230 0.38537 Eigenvalues --- 0.39153 0.40329 0.41408 0.42414 0.42928 Eigenvalues --- 0.43150 0.43768 0.46091 0.46233 0.46865 Eigenvalues --- 0.47071 0.47365 0.47625 0.48017 0.48315 Eigenvalues --- 0.48843 0.49506 0.50632 0.52233 0.52820 Eigenvalues --- 0.53528 0.53838 0.54587 0.55828 0.60191 Eigenvalues --- 0.63691 0.67533 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.69169116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17095568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.434606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103224 6.706997 2 9 0 -1.697905 11.030883 3.033308 3 9 0 2.321195 9.169583 -0.074191 4 8 0 1.177296 8.315297 4.492412 5 7 0 1.079625 11.286694 4.980750 6 7 0 2.365459 11.070334 5.325364 7 7 0 2.158493 13.025121 4.211849 8 7 0 -0.480521 7.326299 6.511773 9 7 0 3.577074 4.015011 12.028554 10 6 0 2.968277 12.140126 4.843972 11 6 0 0.977174 12.448414 4.315618 12 6 0 0.046907 10.313815 5.240872 13 6 0 0.063478 9.133611 4.239532 14 6 0 -1.258144 8.319280 4.395898 15 6 0 -1.262536 7.089607 3.487107 16 6 0 -1.427917 7.895400 5.824341 17 6 0 -2.170521 7.374882 8.072313 18 6 0 -0.877207 7.027844 7.795480 19 6 0 2.820740 4.525149 11.313041 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209379 6.270693 10.078584 22 6 0 0.686361 5.659788 10.934057 23 6 0 1.889810 5.153190 10.432537 24 6 0 2.181375 5.264851 9.070363 25 6 0 1.275708 5.875500 8.223204 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221357 9.171555 1.995047 28 6 0 1.317751 9.627881 0.693665 29 6 0 0.424145 10.533351 0.153398 30 6 0 -0.604216 11.000351 0.960186 31 6 0 -0.697884 10.542416 2.259050 32 1 0 4.028982 12.289475 4.960059 33 1 0 0.037377 12.824337 3.946954 34 1 0 0.991753 7.853996 5.328313 35 1 0 -2.085139 8.975111 4.125325 36 1 0 -2.727344 7.232267 8.982048 37 1 0 -1.127593 6.672451 10.482508 38 1 0 0.464475 5.577868 11.987992 39 1 0 3.110685 4.872335 8.683953 40 1 0 1.494906 5.956719 7.169165 41 1 0 1.937667 8.464642 2.381740 42 1 0 0.534647 10.864781 -0.868137 43 1 0 -1.328739 11.713582 0.596325 44 1 0 -0.907564 10.831529 5.209474 45 1 0 0.199146 9.921062 6.243318 46 1 0 -0.412134 6.452170 3.721682 47 1 0 -2.178080 6.518166 3.627619 48 1 0 -1.197695 7.387432 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849580 0.000000 3 F 8.626094 5.410559 0.000000 4 O 4.647018 4.215468 4.784577 0.000000 5 N 5.382601 3.401858 5.619260 3.012842 0.000000 6 N 6.202010 4.665405 5.724510 3.113804 1.348681 7 N 7.487679 4.498638 5.767303 4.819119 2.185702 8 N 2.551100 5.225484 7.390686 2.793617 4.523584 9 N 9.328366 12.568306 13.214510 9.002490 10.430060 10 C 7.364404 5.126615 5.781969 4.237986 2.077032 11 C 6.296975 3.287820 5.641590 4.141734 1.342568 12 C 3.966829 2.903772 5.893347 2.414963 1.442450 13 C 3.993445 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752981 3.991132 5.463723 2.909593 5.033113 16 C 1.731160 4.206425 7.104369 2.955923 4.301196 17 C 1.711866 6.243499 9.474280 4.990786 5.951763 18 C 2.538383 6.275042 8.760624 4.097410 5.467147 19 C 8.171579 11.458477 12.308101 7.974152 9.425916 20 C 3.975438 7.546969 9.488402 4.770951 6.242647 21 C 4.688189 8.631977 10.857541 6.108075 7.267028 22 C 6.059615 9.846584 11.669313 6.984807 8.201134 23 C 6.749029 10.107797 11.256501 6.766955 8.246105 24 C 6.283987 9.205540 9.944312 5.592050 7.362158 25 C 4.971897 7.896542 8.988370 4.458823 6.311338 26 C 5.204121 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021578 4.602985 29 C 7.740949 3.611719 2.347437 4.930927 4.929554 30 C 6.833862 2.344125 3.602732 4.781205 4.368323 31 C 5.531238 1.355772 4.055061 3.669369 3.334838 32 H 8.283906 6.172006 6.163922 4.913746 3.115238 33 H 6.208874 2.657523 5.894290 4.682776 2.125879 34 H 4.138688 4.753306 5.717100 0.972602 3.451367 35 H 2.844896 2.359798 6.090117 3.348669 4.011345 36 H 2.442362 7.132793 10.547815 6.047809 6.851407 37 H 4.410464 8.649380 11.383044 6.625157 7.512149 38 H 6.753030 10.705028 12.721795 8.011576 9.059279 39 H 7.106785 9.642616 9.787477 5.758558 7.680034 40 H 4.915181 7.283303 7.966897 3.581727 5.776699 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498128 2.587625 5.970624 5.889354 43 H 7.269937 2.557587 4.499282 5.745263 5.020522 44 H 3.696800 2.323807 6.411245 3.345481 2.051440 45 H 3.624950 3.890330 6.706618 2.569227 2.057734 46 H 4.223792 4.805380 5.409628 2.567402 5.213752 47 H 3.538344 4.576941 6.401319 3.903344 5.931481 48 H 4.648446 3.724840 4.678733 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688096 0.000000 9 N 9.807056 12.012299 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863072 0.000000 11 C 2.201369 1.318663 5.760559 11.720543 2.082952 12 C 2.440317 3.587320 3.289167 9.910077 3.468047 13 C 3.198288 4.419695 2.953878 9.960637 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691022 6.889050 3.133077 10.287433 6.726708 16 C 4.971810 6.463475 1.301537 8.865642 6.189132 17 C 6.463529 8.097453 2.300814 7.744380 7.716021 18 C 5.740913 7.617429 1.376349 6.843734 7.045181 19 C 8.882511 11.095721 6.465055 1.159414 9.992923 20 C 6.220562 8.289058 2.455743 5.377780 7.515892 21 C 7.229069 9.254603 3.729605 4.819514 8.482269 22 C 7.971877 10.079851 4.867799 3.501348 9.181016 23 C 7.830840 10.036755 5.070824 2.586423 9.011793 24 C 6.911045 9.155734 4.228669 3.501567 8.108699 25 C 6.047424 8.245445 2.849237 4.820622 7.316389 26 C 3.621259 4.165706 4.409947 11.310341 4.258537 27 C 4.000669 4.543392 5.167415 11.524349 4.469958 28 C 4.962964 4.962430 6.510104 12.848679 5.124517 29 C 5.550341 5.068323 7.178617 13.908596 5.572775 30 C 5.280023 4.722876 6.658384 13.739975 5.398666 31 C 4.366355 4.258655 5.336320 12.503019 4.761853 32 H 2.094531 2.144697 6.883063 10.891951 1.077440 33 H 3.224362 2.147002 6.088920 12.467797 3.140536 34 H 3.497415 5.417408 1.961283 8.143397 4.744697 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351105 8.954516 3.340556 7.705688 8.582008 37 H 7.624888 9.511884 4.075899 5.620154 8.858031 38 H 8.841467 10.899526 5.825719 3.483165 10.018447 39 H 7.088771 9.347423 4.861797 3.484089 8.221103 40 H 5.505137 7.690798 2.492033 5.631990 6.768447 41 H 3.954436 4.918946 4.919414 10.749320 4.542459 42 H 6.461701 5.754146 8.247090 14.916445 6.338553 43 H 6.035287 5.191622 7.413519 14.629794 6.057128 44 H 3.283769 3.899718 3.763640 10.633755 4.107086 45 H 2.618469 4.195365 2.695702 8.930890 3.814512 46 H 5.622656 7.074748 2.924617 9.531927 6.711152 47 H 6.651942 7.841406 3.442837 10.486338 7.718222 48 H 5.879868 6.795544 4.132800 11.228137 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892105 2.503806 1.499649 2.477764 17 C 7.054181 4.644499 4.772220 3.903889 4.682941 18 C 6.703040 4.263521 4.238385 3.656511 4.326010 19 C 10.730368 8.835952 8.881157 8.881418 9.192106 20 C 7.544425 5.242689 5.249811 4.912711 5.438182 21 C 8.531349 6.309989 6.508861 6.131030 6.725126 22 C 9.485449 7.381140 7.567833 7.321306 7.829409 23 C 9.563989 7.548624 7.585021 7.508312 7.869306 24 C 8.698349 6.686777 6.541385 6.558235 6.809038 25 C 7.652552 5.486611 5.287195 5.200071 5.508843 26 C 3.289660 2.527683 1.516853 2.516192 3.004264 27 C 4.022745 3.635859 2.525835 3.555051 3.567979 28 C 4.603254 4.771021 3.793505 4.696190 4.572093 29 C 4.614908 5.106162 4.334264 5.072574 5.081130 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704725 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753578 2.157480 1.089607 2.153863 36 H 7.918789 5.584694 5.821963 4.936893 5.688619 37 H 8.707602 6.489509 6.815475 6.306815 7.009127 38 H 10.311769 8.253919 8.534796 8.253645 8.805280 39 H 9.001733 7.131006 6.869994 7.025348 7.144827 40 H 7.110055 4.979890 4.552404 4.566398 4.737559 41 H 4.531321 3.894746 2.722406 3.780366 3.654292 42 H 5.438293 6.153165 5.413616 6.115860 6.037380 43 H 4.437382 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087350 2.157230 2.846464 4.213116 46 H 6.183678 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498511 2.163458 1.088352 48 H 5.818378 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257321 1.427009 2.791359 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734809 27 C 4.828118 7.187909 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874884 11.877205 8.739272 29 C 6.522922 8.911646 8.507849 12.898829 9.517893 30 C 5.829169 8.135090 7.910536 12.682278 9.047106 31 C 4.500105 6.782032 6.560216 11.426416 7.714703 32 H 7.059223 8.501364 7.732727 10.104702 8.038697 33 H 5.474130 7.182615 7.017617 11.440406 8.010771 34 H 2.470336 4.214150 3.203505 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718483 2.721970 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876051 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144398 41 H 4.847958 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971408 9.579857 13.921144 10.586346 43 H 6.474605 8.684660 8.601619 13.555064 9.809002 44 H 3.044616 4.662544 4.599605 9.535419 5.744029 45 H 2.631765 3.929832 3.455207 7.854345 4.314544 46 H 2.745159 4.782396 4.140473 8.473111 5.014392 47 H 2.699093 4.526514 4.395805 9.382219 5.560870 48 H 3.427878 5.713621 5.374971 10.150540 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999572 7.885048 6.674450 27 C 8.706640 9.618973 9.369382 8.139046 7.046764 28 C 10.083627 11.000457 10.732928 9.484247 8.412853 29 C 10.820393 11.833976 11.694229 10.505104 9.356415 30 C 10.279627 11.387067 11.407668 10.316513 9.085683 31 C 8.923641 10.050470 10.126490 9.084977 7.826002 32 H 8.965976 9.529666 9.243951 8.345873 7.705045 33 H 8.978197 10.028537 10.214734 9.380399 8.252644 34 H 5.149236 6.027618 5.844139 4.703383 3.517879 35 H 6.802473 8.064206 8.377841 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080593 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286411 9.087084 8.705362 7.418607 6.423749 42 H 11.894953 12.899874 12.734362 11.525828 10.396854 43 H 10.990507 12.148159 12.253525 11.212330 9.951665 44 H 6.707974 7.877712 8.206657 7.445529 6.197699 45 H 5.310494 6.356011 6.568143 5.796698 4.630930 46 H 6.362722 7.338454 7.212618 6.061716 4.842009 47 H 6.749220 7.894673 8.044737 7.085133 5.784554 48 H 7.780696 8.868324 8.852742 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138642 5.137654 5.712878 6.259618 6.255186 33 H 3.393898 4.307502 4.737149 4.448513 3.557997 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938222 4.876685 4.949830 4.038915 36 H 7.234986 8.256589 9.528854 9.938516 9.113528 37 H 8.326241 9.154239 10.513597 11.135751 10.472787 38 H 10.034489 10.646427 12.028820 12.830279 12.335231 39 H 8.101041 8.172779 9.469664 10.584657 10.536111 40 H 5.845635 6.097663 7.445866 8.444707 8.270185 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360045 3.611733 4.716622 5.485257 5.324350 47 H 3.995952 4.611067 5.522612 5.912994 5.448140 48 H 2.664145 3.038880 3.795289 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717599 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388307 5.246263 0.000000 35 H 2.804265 7.004588 4.399253 3.488745 0.000000 36 H 7.763665 9.348781 8.016677 5.250524 5.199778 37 H 9.098711 9.414811 9.050764 5.696788 6.828830 38 H 10.984086 10.351001 10.832914 7.057627 8.936628 39 H 9.377334 8.350128 9.752883 4.963919 8.038062 40 H 7.067261 7.169762 7.724715 2.691015 5.585014 41 H 3.358322 5.064650 5.006790 3.154352 4.414026 42 H 3.376736 6.943198 5.222282 6.904330 5.947166 43 H 2.129381 6.933903 3.785071 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533727 2.451193 45 H 4.130997 4.682283 3.705194 2.395458 3.255560 46 H 4.353281 7.438495 6.391973 2.552895 3.054031 47 H 4.500950 8.579687 6.691638 3.837270 2.508572 48 H 3.199571 7.595269 5.774930 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844784 10.138236 7.348369 5.422652 42 H 10.993720 12.213755 13.900951 11.566668 9.466224 43 H 9.610340 11.099103 13.062645 11.485681 9.182411 44 H 5.522554 6.719467 8.685145 7.983127 5.777199 45 H 4.826449 5.503131 7.206595 6.318497 4.272260 46 H 5.800017 6.802144 8.358512 6.287309 3.970820 47 H 5.429690 6.936630 8.818339 7.499753 5.133088 48 H 6.718212 8.072405 9.857014 7.990503 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371505 6.436922 6.187930 4.651640 4.331918 47 H 4.720207 6.816434 6.074741 4.766716 4.906403 48 H 3.315798 5.104004 4.705290 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497184115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098663111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000001 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3162 2650. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000124 0.000005650 0.000002239 2 9 0.000002934 0.000004291 0.000001991 3 9 -0.000002723 -0.000002450 -0.000001293 4 8 -0.000000909 -0.000001277 -0.000000728 5 7 0.000004990 -0.000001126 0.000000083 6 7 0.000004641 -0.000003816 -0.000000916 7 7 0.000007398 -0.000003067 -0.000000285 8 7 -0.000001454 0.000001287 0.000000235 9 7 -0.000003660 -0.000007456 -0.000003332 10 6 0.000006141 -0.000004746 -0.000001029 11 6 0.000006345 -0.000001026 0.000000414 12 6 0.000003169 0.000000605 0.000000630 13 6 0.000000049 0.000000621 0.000000295 14 6 -0.000001061 0.000003294 0.000001089 15 6 -0.000004105 0.000003404 0.000000816 16 6 -0.000000901 0.000003173 0.000001202 17 6 -0.000000370 0.000004050 0.000001514 18 6 -0.000001061 0.000001761 0.000000514 19 6 -0.000003227 -0.000005874 -0.000002703 20 6 -0.000001610 -0.000000277 -0.000000286 21 6 -0.000000927 -0.000000016 -0.000000084 22 6 -0.000001406 -0.000001909 -0.000000886 23 6 -0.000002603 -0.000004042 -0.000001866 24 6 -0.000003397 -0.000004224 -0.000001994 25 6 -0.000002918 -0.000002333 -0.000001306 26 6 0.000000226 0.000000819 0.000000375 27 6 -0.000001233 -0.000000897 -0.000000492 28 6 -0.000001387 -0.000000743 -0.000000406 29 6 -0.000000036 0.000001012 0.000000361 30 6 0.000001332 0.000002781 0.000001231 31 6 0.000001308 0.000002734 0.000001185 32 1 0.000006619 -0.000006732 -0.000001800 33 1 0.000006869 0.000000944 0.000001193 34 1 -0.000001387 -0.000001268 -0.000000529 35 1 -0.000000107 0.000004767 0.000001820 36 1 0.000000114 0.000004897 0.000001893 37 1 0.000000174 0.000001525 0.000000623 38 1 -0.000000806 -0.000001713 -0.000000735 39 1 -0.000004448 -0.000005833 -0.000002808 40 1 -0.000003505 -0.000002516 -0.000001404 41 1 -0.000002328 -0.000002270 -0.000001169 42 1 -0.000000195 0.000001059 0.000000369 43 1 0.000002441 0.000004156 0.000001907 44 1 0.000004050 0.000002369 0.000001397 45 1 0.000003141 0.000000079 0.000000426 46 1 -0.000005039 0.000001760 0.000000079 47 1 -0.000005001 0.000005062 0.000001346 48 1 -0.000004260 0.000003509 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002802 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 0.000000043 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 1.41D-11 DEPred=-2.43D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00233 0.00315 0.00358 0.00697 Eigenvalues --- 0.00845 0.01141 0.01380 0.01692 0.01750 Eigenvalues --- 0.01827 0.01896 0.01967 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02295 Eigenvalues --- 0.02304 0.02312 0.02319 0.02328 0.02561 Eigenvalues --- 0.02611 0.02694 0.03858 0.04545 0.04742 Eigenvalues --- 0.04859 0.04986 0.05382 0.05459 0.05600 Eigenvalues --- 0.05697 0.05962 0.05989 0.06559 0.07049 Eigenvalues --- 0.07588 0.08331 0.08516 0.09616 0.12768 Eigenvalues --- 0.14887 0.15547 0.15839 0.15896 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16087 0.16164 0.16528 0.17160 Eigenvalues --- 0.19203 0.19525 0.20722 0.22056 0.22242 Eigenvalues --- 0.22847 0.22911 0.23113 0.23674 0.24053 Eigenvalues --- 0.24275 0.24666 0.24964 0.25003 0.25131 Eigenvalues --- 0.25257 0.25766 0.26009 0.26437 0.26498 Eigenvalues --- 0.29593 0.30007 0.30534 0.31305 0.32557 Eigenvalues --- 0.33754 0.34198 0.34832 0.34950 0.35001 Eigenvalues --- 0.35064 0.35126 0.35365 0.35845 0.35950 Eigenvalues --- 0.35989 0.36001 0.36038 0.36083 0.36194 Eigenvalues --- 0.36428 0.36491 0.36648 0.37226 0.38534 Eigenvalues --- 0.39170 0.40335 0.41428 0.42412 0.42931 Eigenvalues --- 0.43192 0.43783 0.46091 0.46232 0.46874 Eigenvalues --- 0.47108 0.47369 0.47629 0.48017 0.48321 Eigenvalues --- 0.48841 0.49533 0.50655 0.52242 0.52833 Eigenvalues --- 0.53575 0.53852 0.54591 0.55820 0.60197 Eigenvalues --- 0.63703 0.67475 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.60668633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49682 0.50318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 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0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 -0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 -0.00000 0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.156235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103206 6.706991 2 9 0 -1.697895 11.030894 3.033319 3 9 0 2.321182 9.169574 -0.074199 4 8 0 1.177293 8.315285 4.492406 5 7 0 1.079638 11.286686 4.980746 6 7 0 2.365476 11.070317 5.325339 7 7 0 2.158502 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015038 12.028566 10 6 0 2.968292 12.140111 4.843948 11 6 0 0.977183 12.448412 4.315626 12 6 0 0.046919 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262549 7.089613 3.487106 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170530 7.374864 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525169 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209400 6.270661 10.078579 22 6 0 0.686342 5.659762 10.934055 23 6 0 1.889812 5.153203 10.432544 24 6 0 2.181394 5.264896 9.070377 25 6 0 1.275724 5.875537 8.223215 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221350 9.171548 1.995042 28 6 0 1.317743 9.627877 0.693661 29 6 0 0.424142 10.533355 0.153400 30 6 0 -0.604213 11.000361 0.960193 31 6 0 -0.697880 10.542422 2.259055 32 1 0 4.029000 12.289453 4.960020 33 1 0 0.037381 12.824344 3.946980 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727357 7.232242 8.982039 37 1 0 -1.127630 6.672386 10.482497 38 1 0 0.464442 5.577817 11.987985 39 1 0 3.110719 4.872409 8.683973 40 1 0 1.494938 5.956780 7.169180 41 1 0 1.937656 8.464629 2.381731 42 1 0 0.534642 10.864788 -0.868134 43 1 0 -1.328733 11.713597 0.596336 44 1 0 -0.907550 10.831527 5.209484 45 1 0 0.199164 9.921054 6.243318 46 1 0 -0.412149 6.452172 3.721675 47 1 0 -2.178096 6.518176 3.627620 48 1 0 -1.197712 7.387441 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382622 3.401851 5.619258 3.012845 0.000000 6 N 6.202037 4.665394 5.724491 3.113801 1.348681 7 N 7.487698 4.498626 5.767307 4.819127 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523581 9 N 9.328367 12.568296 13.214517 9.002489 10.430045 10 C 7.364429 5.126601 5.781956 4.237989 2.077032 11 C 6.296991 3.287812 5.641602 4.141743 1.342568 12 C 3.966848 2.903771 5.893347 2.414963 1.442451 13 C 3.993453 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752969 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474282 4.990792 5.951780 18 C 2.538383 6.275041 8.760627 4.097414 5.467153 19 C 8.171579 11.458469 12.308108 7.974153 9.425903 20 C 3.975438 7.546966 9.488407 4.770954 6.242647 21 C 4.688188 8.631983 10.857552 6.108087 7.267050 22 C 6.059615 9.846587 11.669325 6.984818 8.201149 23 C 6.749029 10.107790 11.256508 6.766955 8.246096 24 C 6.283988 9.205525 9.944311 5.592040 7.362126 25 C 4.971899 7.896527 8.988367 4.458811 6.311306 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368316 31 C 5.531245 1.355772 4.055061 3.669369 3.334831 32 H 8.283933 6.171991 6.163899 4.913747 3.115238 33 H 6.208885 2.657522 5.894316 4.682788 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132799 10.547817 6.047816 6.851428 37 H 4.410463 8.649396 11.383061 6.625178 7.512194 38 H 6.753029 10.705036 12.721811 8.011591 9.059307 39 H 7.106787 9.642593 9.787471 5.758539 7.679983 40 H 4.915184 7.283280 7.966886 3.581699 5.776644 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889348 43 H 7.269943 2.557587 4.499282 5.745263 5.020514 44 H 3.696817 2.323809 6.411248 3.345481 2.051440 45 H 3.624977 3.890331 6.706616 2.569226 2.057735 46 H 4.223782 4.805380 5.409624 2.567400 5.213753 47 H 3.538325 4.576943 6.401318 3.903343 5.931481 48 H 4.648435 3.724840 4.678732 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807049 12.012285 7.606812 0.000000 10 C 1.318932 1.355930 6.152131 10.863064 0.000000 11 C 2.201369 1.318663 5.760553 11.720525 2.082952 12 C 2.440317 3.587320 3.289160 9.910061 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691017 6.889051 3.133084 10.287448 6.726705 16 C 4.971816 6.463478 1.301537 8.865643 6.189137 17 C 6.463556 8.097471 2.300814 7.744381 7.716046 18 C 5.740928 7.617435 1.376349 6.843735 7.045194 19 C 8.882507 11.095710 6.465056 1.159414 9.992917 20 C 6.220571 8.289060 2.455743 5.377781 7.515901 21 C 7.229106 9.254630 3.729608 4.819514 8.482307 22 C 7.971906 10.079871 4.867801 3.501348 9.181047 23 C 7.830839 10.036747 5.070825 2.586422 9.011792 24 C 6.911014 9.155701 4.228669 3.501567 8.108668 25 C 6.047395 8.245414 2.849237 4.820622 7.316360 26 C 3.621246 4.165705 4.409946 11.310339 4.258527 27 C 4.000653 4.543396 5.167416 11.524351 4.469948 28 C 4.962945 4.962431 6.510104 12.848683 5.124501 29 C 5.550321 5.068318 7.178617 13.908596 5.572756 30 C 5.280005 4.722866 6.658383 13.739972 5.398646 31 C 4.366340 4.258647 5.336319 12.503015 4.761838 32 H 2.094531 2.144697 6.883066 10.891948 1.077440 33 H 3.224362 2.147002 6.088913 12.467774 3.140536 34 H 3.497415 5.417414 1.961283 8.143397 4.744701 35 H 5.063382 5.866721 3.314892 10.914406 6.005891 36 H 7.351138 8.954538 3.340556 7.705690 8.582039 37 H 7.624950 9.511935 4.075903 5.620153 8.858093 38 H 8.841512 10.899562 5.825721 3.483165 10.018494 39 H 7.088715 9.347367 4.861796 3.484090 8.221044 40 H 5.505075 7.690742 2.492031 5.631990 6.768387 41 H 3.954424 4.918955 4.919415 10.749326 4.542454 42 H 6.461680 5.754140 8.247091 14.916447 6.338532 43 H 6.035268 5.191608 7.413517 14.629788 6.057107 44 H 3.283770 3.899717 3.763629 10.633734 4.107086 45 H 2.618473 4.195365 2.695695 8.930870 3.814514 46 H 5.622652 7.074751 2.924627 9.531947 6.711150 47 H 6.651938 7.841406 3.442845 10.486355 7.718219 48 H 5.879861 6.795544 4.132806 11.228154 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644512 4.772226 3.903888 4.682934 18 C 6.703042 4.263523 4.238387 3.656512 4.326012 19 C 10.730352 8.835937 8.881153 8.881421 9.192120 20 C 7.544422 5.242684 5.249811 4.912713 5.438188 21 C 8.531367 6.310003 6.508870 6.131033 6.725126 22 C 9.485460 7.381146 7.567840 7.321309 7.829413 23 C 9.563977 7.548612 7.585019 7.508314 7.869319 24 C 8.698315 6.686748 6.541373 6.558236 6.809057 25 C 7.652520 5.486582 5.287182 5.200072 5.508861 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022756 3.635859 2.525835 3.555050 3.567978 28 C 4.603263 4.771021 3.793505 4.696190 4.572092 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118966 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709086 5.898173 34 H 4.704730 2.636490 1.919518 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918804 5.584709 5.821970 4.936893 5.688611 37 H 8.707641 6.489540 6.815494 6.306819 7.009121 38 H 10.311793 8.253935 8.534808 8.253648 8.805281 39 H 9.001681 7.130963 6.869974 7.025348 7.144852 40 H 7.110002 4.979842 4.552378 4.566398 4.737586 41 H 4.531334 3.894747 2.722406 3.780365 3.654290 42 H 5.438298 6.153165 5.413616 6.115859 6.037380 43 H 4.437377 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213118 46 H 6.183682 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258216 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877208 8.739275 29 C 6.522922 8.911649 8.507851 12.898830 9.517894 30 C 5.829169 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059230 8.501393 7.732744 10.104702 8.038710 33 H 5.474129 7.182620 7.017614 11.440385 8.010762 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667716 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102636 6.268693 9.801411 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474606 8.684664 8.601620 13.555059 9.809001 44 H 3.044614 4.662552 4.599602 9.535400 5.744020 45 H 2.631771 3.929852 3.455211 7.854326 4.314539 46 H 2.745160 4.782392 4.140477 8.473130 5.014402 47 H 2.699091 4.526502 4.395805 9.382234 5.560876 48 H 3.427878 5.713615 5.374974 10.150555 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053872 8.999571 7.885038 6.674440 27 C 8.706650 9.618983 9.369385 8.139040 7.046757 28 C 10.083638 11.000467 10.732931 9.484243 8.412847 29 C 10.820402 11.833984 11.694230 10.505097 9.356408 30 C 10.279635 11.387074 11.407666 10.316503 9.085674 31 C 8.923649 10.050476 10.126487 9.084966 7.825991 32 H 8.966021 9.529704 9.243955 8.345843 7.705017 33 H 8.978206 10.028540 10.214717 9.380365 8.252612 34 H 5.149248 6.027627 5.844140 4.703373 3.517867 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418604 6.423744 42 H 11.894962 12.899883 12.734363 11.525822 10.396848 43 H 10.990514 12.148164 12.253522 11.212320 9.951655 44 H 6.707980 7.877712 8.206640 7.445498 6.197669 45 H 5.310510 6.356018 6.568128 5.796663 4.630894 46 H 6.362726 7.338462 7.212635 6.061741 4.842033 47 H 6.749214 7.894673 8.044751 7.085158 5.784579 48 H 7.780698 8.868329 8.852755 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138628 5.137637 5.712856 6.259591 6.255161 33 H 3.393914 4.307524 4.737173 4.448534 3.558013 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234991 8.256593 9.528857 9.938519 9.113532 37 H 8.326259 9.154256 10.513614 11.135767 10.472803 38 H 10.034501 10.646442 12.028834 12.830291 12.335242 39 H 8.101024 8.172767 9.469653 10.584644 10.536095 40 H 5.845615 6.097647 7.445851 8.444692 8.270167 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611730 4.716619 5.485255 5.324349 47 H 3.995952 4.611066 5.522612 5.912995 5.448142 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717580 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388310 5.246270 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763670 9.348817 8.016683 5.250531 5.199777 37 H 9.098728 9.414883 9.050791 5.696807 6.828834 38 H 10.984096 10.351059 10.832927 7.057641 8.936630 39 H 9.377316 8.350067 9.752835 4.963902 8.038059 40 H 7.067241 7.169701 7.724668 2.690985 5.585011 41 H 3.358322 5.064639 5.006812 3.154353 4.414025 42 H 3.376736 6.943168 5.222303 6.904330 5.947166 43 H 2.129381 6.933876 3.785081 6.532442 4.530476 44 H 2.971964 5.153378 2.541286 3.533724 2.451192 45 H 4.130997 4.682287 3.705191 2.395455 3.255564 46 H 4.353280 7.438492 6.391981 2.552898 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774940 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844802 10.138252 7.348359 5.422636 42 H 10.993723 12.213771 13.900964 11.566656 9.466210 43 H 9.610344 11.099119 13.062655 11.485664 9.182394 44 H 5.522565 6.719490 8.685154 7.983085 5.777155 45 H 4.826471 5.503168 7.206613 6.318446 4.272203 46 H 5.800011 6.802141 8.358516 6.287341 3.970855 47 H 5.429676 6.936613 8.818332 7.499788 5.133127 48 H 6.718204 8.072401 9.857017 7.990527 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436920 6.187929 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906405 48 H 3.315798 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496849476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098328469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000003 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3091 1659. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000113 0.000005712 0.000002202 2 9 0.000002902 0.000004300 0.000002010 3 9 -0.000002739 -0.000002437 -0.000001284 4 8 -0.000001082 -0.000001353 -0.000000637 5 7 0.000004696 -0.000001297 0.000000092 6 7 0.000004608 -0.000003722 -0.000000861 7 7 0.000007457 -0.000003096 -0.000000292 8 7 -0.000001468 0.000001252 0.000000349 9 7 -0.000003629 -0.000007484 -0.000003313 10 6 0.000006259 -0.000004686 -0.000001087 11 6 0.000006447 -0.000000954 0.000000424 12 6 0.000003142 0.000000577 0.000000602 13 6 0.000000275 0.000000837 0.000000324 14 6 -0.000001128 0.000003183 0.000001087 15 6 -0.000004062 0.000003378 0.000000806 16 6 -0.000000935 0.000003191 0.000001092 17 6 -0.000000192 0.000004031 0.000001531 18 6 -0.000001104 0.000001699 0.000000574 19 6 -0.000003196 -0.000005916 -0.000002658 20 6 -0.000001655 -0.000000219 -0.000000322 21 6 -0.000000839 -0.000000033 -0.000000133 22 6 -0.000001408 -0.000001861 -0.000000883 23 6 -0.000002719 -0.000003972 -0.000001869 24 6 -0.000003447 -0.000004227 -0.000002092 25 6 -0.000002946 -0.000002359 -0.000001248 26 6 0.000000117 0.000000879 0.000000338 27 6 -0.000001302 -0.000000850 -0.000000462 28 6 -0.000001387 -0.000000723 -0.000000467 29 6 -0.000000070 0.000001021 0.000000390 30 6 0.000001363 0.000002733 0.000001254 31 6 0.000001505 0.000002580 0.000001182 32 1 0.000006598 -0.000006719 -0.000001788 33 1 0.000006876 0.000000889 0.000001177 34 1 -0.000001321 -0.000001182 -0.000000629 35 1 -0.000000120 0.000004766 0.000001834 36 1 0.000000125 0.000004871 0.000001894 37 1 0.000000164 0.000001586 0.000000633 38 1 -0.000000776 -0.000001698 -0.000000762 39 1 -0.000004447 -0.000005867 -0.000002801 40 1 -0.000003523 -0.000002538 -0.000001407 41 1 -0.000002298 -0.000002276 -0.000001156 42 1 -0.000000190 0.000001049 0.000000386 43 1 0.000002420 0.000004169 0.000001897 44 1 0.000004113 0.000002344 0.000001411 45 1 0.000003144 0.000000081 0.000000398 46 1 -0.000005073 0.000001774 0.000000068 47 1 -0.000005014 0.000005058 0.000001345 48 1 -0.000004254 0.000003508 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007484 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= -1.68D-11 DEPred=-2.16D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00231 0.00288 0.00347 0.00698 Eigenvalues --- 0.00843 0.01135 0.01372 0.01692 0.01747 Eigenvalues --- 0.01825 0.01892 0.01966 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02303 0.02312 0.02319 0.02328 0.02550 Eigenvalues --- 0.02610 0.02690 0.03835 0.04544 0.04741 Eigenvalues --- 0.04855 0.04991 0.05383 0.05455 0.05600 Eigenvalues --- 0.05697 0.05950 0.05990 0.06551 0.06987 Eigenvalues --- 0.07578 0.08294 0.08504 0.09613 0.12755 Eigenvalues --- 0.14849 0.15524 0.15819 0.15898 0.15984 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16020 0.16086 0.16163 0.16509 0.17162 Eigenvalues --- 0.19203 0.19517 0.20739 0.22056 0.22244 Eigenvalues --- 0.22818 0.22913 0.23105 0.23668 0.24060 Eigenvalues --- 0.24286 0.24668 0.24964 0.25002 0.25133 Eigenvalues --- 0.25266 0.25766 0.26004 0.26398 0.26500 Eigenvalues --- 0.29548 0.30004 0.30518 0.31275 0.32537 Eigenvalues --- 0.33741 0.34203 0.34819 0.34944 0.34998 Eigenvalues --- 0.35058 0.35122 0.35358 0.35844 0.35949 Eigenvalues --- 0.35990 0.36002 0.36039 0.36080 0.36188 Eigenvalues --- 0.36428 0.36491 0.36651 0.37237 0.38538 Eigenvalues --- 0.39176 0.40333 0.41410 0.42417 0.42931 Eigenvalues --- 0.43166 0.43773 0.46090 0.46232 0.46864 Eigenvalues --- 0.47072 0.47364 0.47626 0.48017 0.48319 Eigenvalues --- 0.48843 0.49501 0.50644 0.52236 0.52817 Eigenvalues --- 0.53543 0.53842 0.54589 0.55835 0.60189 Eigenvalues --- 0.63679 0.67549 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.62400712D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10506686D-03 Skip linear search -- no minimum in search direction. 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 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 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0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.084494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103221 6.706996 2 9 0 -1.697902 11.030886 3.033310 3 9 0 2.321193 9.169580 -0.074192 4 8 0 1.177296 8.315294 4.492411 5 7 0 1.079627 11.286693 4.980749 6 7 0 2.365463 11.070331 5.325358 7 7 0 2.158493 13.025121 4.211848 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577076 4.015016 12.028556 10 6 0 2.968279 12.140124 4.843966 11 6 0 0.977175 12.448414 4.315620 12 6 0 0.046910 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262538 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170523 7.374879 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820741 4.525152 11.313043 20 6 0 0.069095 6.385300 8.712481 21 6 0 -0.209383 6.270687 10.078583 22 6 0 0.686357 5.659783 10.934057 23 6 0 1.889811 5.153192 10.432538 24 6 0 2.181378 5.264860 9.070366 25 6 0 1.275711 5.875507 8.223206 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171553 1.995046 28 6 0 1.317750 9.627879 0.693664 29 6 0 0.424145 10.533352 0.153399 30 6 0 -0.604215 11.000353 0.960188 31 6 0 -0.697883 10.542417 2.259051 32 1 0 4.028985 12.289472 4.960049 33 1 0 0.037376 12.824340 3.946961 34 1 0 0.991752 7.853993 5.328312 35 1 0 -2.085138 8.975114 4.125326 36 1 0 -2.727347 7.232263 8.982046 37 1 0 -1.127600 6.672438 10.482506 38 1 0 0.464469 5.577858 11.987991 39 1 0 3.110691 4.872349 8.683956 40 1 0 1.494912 5.956730 7.169167 41 1 0 1.937665 8.464639 2.381738 42 1 0 0.534647 10.864782 -0.868136 43 1 0 -1.328737 11.713585 0.596327 44 1 0 -0.907561 10.831528 5.209477 45 1 0 0.199150 9.921060 6.243318 46 1 0 -0.412137 6.452171 3.721681 47 1 0 -2.178083 6.518168 3.627620 48 1 0 -1.197698 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382605 3.401856 5.619260 3.012843 0.000000 6 N 6.202016 4.665402 5.724504 3.113803 1.348681 7 N 7.487682 4.498634 5.767305 4.819122 2.185702 8 N 2.551100 5.225484 7.390686 2.793617 4.523584 9 N 9.328367 12.568304 13.214510 9.002489 10.430058 10 C 7.364409 5.126611 5.781966 4.237987 2.077032 11 C 6.296977 3.287817 5.641594 4.141737 1.342568 12 C 3.966832 2.903772 5.893348 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752979 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206425 7.104369 2.955924 4.301197 17 C 1.711866 6.243500 9.474281 4.990787 5.951766 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458476 12.308102 7.974152 9.425913 20 C 3.975438 7.546968 9.488403 4.770951 6.242647 21 C 4.688189 8.631978 10.857543 6.108077 7.267033 22 C 6.059615 9.846585 11.669315 6.984809 8.201137 23 C 6.749029 10.107795 11.256502 6.766954 8.246103 24 C 6.283987 9.205537 9.944311 5.592048 7.362153 25 C 4.971897 7.896539 8.988368 4.458820 6.311332 26 C 5.204122 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503064 4.066513 1.344076 4.021578 4.602984 29 C 7.740950 3.611719 2.347437 4.930927 4.929553 30 C 6.833863 2.344125 3.602732 4.781205 4.368321 31 C 5.531239 1.355772 4.055061 3.669369 3.334836 32 H 8.283912 6.172001 6.163916 4.913747 3.115238 33 H 6.208875 2.657522 5.894299 4.682779 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451369 35 H 2.844896 2.359798 6.090117 3.348669 4.011345 36 H 2.442362 7.132794 10.547815 6.047810 6.851411 37 H 4.410464 8.649383 11.383047 6.625161 7.512159 38 H 6.753030 10.705030 12.721798 8.011578 9.059285 39 H 7.106786 9.642611 9.787475 5.758554 7.680024 40 H 4.915182 7.283298 7.966894 3.581721 5.776689 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889353 43 H 7.269938 2.557587 4.499282 5.745263 5.020519 44 H 3.696803 2.323808 6.411246 3.345481 2.051440 45 H 3.624955 3.890330 6.706617 2.569226 2.057734 46 H 4.223790 4.805380 5.409627 2.567401 5.213753 47 H 3.538341 4.576942 6.401319 3.903344 5.931481 48 H 4.648444 3.724840 4.678733 3.271873 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688096 0.000000 9 N 9.807056 12.012297 7.606811 0.000000 10 C 1.318932 1.355930 6.152131 10.863072 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198286 4.419695 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889051 3.133078 10.287435 6.726708 16 C 4.971812 6.463476 1.301537 8.865643 6.189133 17 C 6.463535 8.097456 2.300814 7.744380 7.716026 18 C 5.740917 7.617430 1.376349 6.843734 7.045185 19 C 8.882512 11.095720 6.465055 1.159414 9.992923 20 C 6.220565 8.289059 2.455743 5.377780 7.515895 21 C 7.229078 9.254609 3.729606 4.819514 8.482278 22 C 7.971884 10.079855 4.867799 3.501348 9.181024 23 C 7.830841 10.036754 5.070824 2.586423 9.011795 24 C 6.911040 9.155729 4.228669 3.501567 8.108695 25 C 6.047420 8.245440 2.849237 4.820622 7.316385 26 C 3.621255 4.165706 4.409947 11.310340 4.258535 27 C 4.000664 4.543394 5.167415 11.524349 4.469956 28 C 4.962958 4.962431 6.510104 12.848679 5.124513 29 C 5.550335 5.068322 7.178617 13.908595 5.572770 30 C 5.280018 4.722874 6.658384 13.739974 5.398660 31 C 4.366351 4.258652 5.336320 12.503018 4.761849 32 H 2.094531 2.144697 6.883065 10.891953 1.077440 33 H 3.224362 2.147002 6.088918 12.467792 3.140536 34 H 3.497416 5.417411 1.961283 8.143397 4.744699 35 H 5.063384 5.866724 3.314893 10.914407 6.005894 36 H 7.351112 8.954520 3.340556 7.705689 8.582014 37 H 7.624902 9.511895 4.075900 5.620154 8.858045 38 H 8.841477 10.899534 5.825719 3.483165 10.018458 39 H 7.088762 9.347413 4.861796 3.484089 8.221093 40 H 5.505126 7.690788 2.492033 5.631990 6.768437 41 H 3.954433 4.918950 4.919414 10.749321 4.542458 42 H 6.461695 5.754145 8.247090 14.916445 6.338547 43 H 6.035281 5.191618 7.413518 14.629792 6.057122 44 H 3.283769 3.899718 3.763638 10.633750 4.107086 45 H 2.618470 4.195365 2.695701 8.930885 3.814512 46 H 5.622655 7.074749 2.924619 9.531931 6.711151 47 H 6.651941 7.841407 3.442838 10.486341 7.718221 48 H 5.879866 6.795545 4.132801 11.228140 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054182 4.644501 4.772222 3.903889 4.682939 18 C 6.703040 4.263521 4.238385 3.656512 4.326010 19 C 10.730365 8.835948 8.881156 8.881419 9.192109 20 C 7.544425 5.242688 5.249811 4.912711 5.438183 21 C 8.531352 6.309992 6.508863 6.131031 6.725126 22 C 9.485452 7.381141 7.567834 7.321306 7.829409 23 C 9.563987 7.548621 7.585020 7.508312 7.869308 24 C 8.698342 6.686771 6.541382 6.558235 6.809041 25 C 7.652546 5.486605 5.287192 5.200071 5.508846 26 C 3.289662 2.527683 1.516853 2.516192 3.004264 27 C 4.022749 3.635859 2.525835 3.555050 3.567979 28 C 4.603257 4.771021 3.793505 4.696190 4.572093 29 C 4.614910 5.106162 4.334264 5.072574 5.081130 30 C 3.982035 4.384012 3.832055 4.406799 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702399 4.709084 5.898168 34 H 4.704727 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753578 2.157480 1.089607 2.153863 36 H 7.918791 5.584696 5.821964 4.936893 5.688618 37 H 8.707609 6.489515 6.815479 6.306816 7.009126 38 H 10.311774 8.253922 8.534798 8.253645 8.805280 39 H 9.001723 7.130997 6.869990 7.025348 7.144831 40 H 7.110045 4.979880 4.552399 4.566398 4.737564 41 H 4.531325 3.894747 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437381 5.042179 4.676268 5.095393 5.453637 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818380 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874885 11.877205 8.739273 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047105 31 C 4.500105 6.782033 6.560216 11.426415 7.714703 32 H 7.059225 8.501371 7.732732 10.104704 8.038702 33 H 5.474129 7.182615 7.017616 11.440402 8.010769 34 H 2.470336 4.214151 3.203506 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801406 6.920513 42 H 7.580115 9.971408 9.579858 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555063 9.809002 44 H 3.044615 4.662545 4.599604 9.535414 5.744027 45 H 2.631766 3.929836 3.455208 7.854341 4.314543 46 H 2.745160 4.782395 4.140474 8.473114 5.014394 47 H 2.699092 4.526511 4.395805 9.382221 5.560870 48 H 3.427878 5.713619 5.374972 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885045 6.674448 27 C 8.706641 9.618974 9.369382 8.139044 7.046762 28 C 10.083629 11.000458 10.732928 9.484246 8.412851 29 C 10.820395 11.833977 11.694229 10.505102 9.356413 30 C 10.279628 11.387069 11.407667 10.316511 9.085681 31 C 8.923642 10.050471 10.126490 9.084975 7.826000 32 H 8.965987 9.529675 9.243954 8.345869 7.705042 33 H 8.978198 10.028537 10.214731 9.380392 8.252637 34 H 5.149238 6.027620 5.844139 4.703380 3.517876 35 H 6.802473 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705363 7.418606 6.423747 42 H 11.894955 12.899876 12.734361 11.525826 10.396853 43 H 10.990508 12.148160 12.253524 11.212328 9.951663 44 H 6.707974 7.877712 8.206653 7.445522 6.197692 45 H 5.310497 6.356012 6.568140 5.796691 4.630922 46 H 6.362723 7.338455 7.212621 6.061720 4.842014 47 H 6.749218 7.894673 8.044739 7.085137 5.784558 48 H 7.780696 8.868325 8.852745 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137649 5.712872 6.259610 6.255178 33 H 3.393903 4.307509 4.737157 4.448520 3.558003 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113529 37 H 8.326244 9.154242 10.513600 11.135754 10.472790 38 H 10.034491 10.646430 12.028823 12.830281 12.335233 39 H 8.101037 8.172776 9.469661 10.584654 10.536108 40 H 5.845631 6.097660 7.445862 8.444703 8.270181 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360045 3.611732 4.716622 5.485257 5.324350 47 H 3.995952 4.611067 5.522613 5.912994 5.448141 48 H 2.664145 3.038880 3.795290 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932033 4.152755 0.000000 34 H 4.416203 5.388309 5.246266 0.000000 35 H 2.804265 7.004587 4.399252 3.488745 0.000000 36 H 7.763666 9.348789 8.016676 5.250526 5.199778 37 H 9.098715 9.414828 9.050769 5.696792 6.828831 38 H 10.984088 10.351015 10.832916 7.057630 8.936629 39 H 9.377330 8.350118 9.752874 4.963915 8.038061 40 H 7.067257 7.169752 7.724706 2.691008 5.585013 41 H 3.358322 5.064648 5.006797 3.154352 4.414026 42 H 3.376736 6.943190 5.222289 6.904330 5.947166 43 H 2.129381 6.933895 3.785075 6.532442 4.530475 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705193 2.395458 3.255561 46 H 4.353281 7.438495 6.391975 2.552895 3.054031 47 H 4.500951 8.579686 6.691640 3.837270 2.508572 48 H 3.199571 7.595267 5.774933 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844787 10.138239 7.348366 5.422648 42 H 10.993721 12.213758 13.900953 11.566665 9.466221 43 H 9.610341 11.099106 13.062647 11.485677 9.182407 44 H 5.522555 6.719471 8.685146 7.983118 5.777190 45 H 4.826453 5.503138 7.206599 6.318487 4.272249 46 H 5.800016 6.802144 8.358513 6.287315 3.970826 47 H 5.429688 6.936626 8.818337 7.499759 5.133095 48 H 6.718210 8.072404 9.857014 7.990507 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371504 6.436922 6.187930 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766716 4.906403 48 H 3.315798 5.104005 4.705291 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497187470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098666467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000005688 0.000002231 2 9 0.000002907 0.000004304 0.000002020 3 9 -0.000002769 -0.000002432 -0.000001260 4 8 -0.000001000 -0.000001328 -0.000000697 5 7 0.000004884 -0.000001224 0.000000098 6 7 0.000004660 -0.000003757 -0.000000908 7 7 0.000007433 -0.000003067 -0.000000281 8 7 -0.000001488 0.000001294 0.000000323 9 7 -0.000003707 -0.000007420 -0.000003382 10 6 0.000006172 -0.000004771 -0.000001054 11 6 0.000006379 -0.000000937 0.000000407 12 6 0.000003131 0.000000580 0.000000616 13 6 0.000000167 0.000000707 0.000000371 14 6 -0.000001107 0.000003218 0.000001072 15 6 -0.000004063 0.000003393 0.000000817 16 6 -0.000000811 0.000003145 0.000001208 17 6 -0.000000284 0.000004026 0.000001533 18 6 -0.000001056 0.000001749 0.000000441 19 6 -0.000002996 -0.000006051 -0.000002473 20 6 -0.000001619 -0.000000259 -0.000000288 21 6 -0.000000907 -0.000000020 -0.000000152 22 6 -0.000001529 -0.000001847 -0.000000846 23 6 -0.000002714 -0.000003960 -0.000001946 24 6 -0.000003405 -0.000004186 -0.000002170 25 6 -0.000002959 -0.000002321 -0.000001279 26 6 0.000000209 0.000000813 0.000000394 27 6 -0.000001212 -0.000000894 -0.000000545 28 6 -0.000001381 -0.000000734 -0.000000453 29 6 -0.000000042 0.000000998 0.000000396 30 6 0.000001381 0.000002764 0.000001177 31 6 0.000001332 0.000002723 0.000001178 32 1 0.000006610 -0.000006726 -0.000001803 33 1 0.000006861 0.000000920 0.000001188 34 1 -0.000001367 -0.000001211 -0.000000579 35 1 -0.000000125 0.000004786 0.000001816 36 1 0.000000113 0.000004880 0.000001890 37 1 0.000000166 0.000001527 0.000000627 38 1 -0.000000792 -0.000001737 -0.000000722 39 1 -0.000004416 -0.000005839 -0.000002789 40 1 -0.000003505 -0.000002512 -0.000001380 41 1 -0.000002322 -0.000002275 -0.000001159 42 1 -0.000000196 0.000001053 0.000000388 43 1 0.000002433 0.000004163 0.000001913 44 1 0.000004070 0.000002358 0.000001399 45 1 0.000003141 0.000000074 0.000000419 46 1 -0.000005062 0.000001772 0.000000073 47 1 -0.000005014 0.000005060 0.000001347 48 1 -0.000004258 0.000003516 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002802 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 0.000000051 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -4.32D-11 DEPred=-4.08D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00233 0.00317 0.00378 0.00697 Eigenvalues --- 0.00844 0.01144 0.01382 0.01692 0.01751 Eigenvalues --- 0.01827 0.01896 0.01967 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02305 0.02312 0.02319 0.02328 0.02562 Eigenvalues --- 0.02613 0.02691 0.03858 0.04546 0.04742 Eigenvalues --- 0.04862 0.04988 0.05383 0.05460 0.05600 Eigenvalues --- 0.05697 0.05965 0.05989 0.06559 0.07044 Eigenvalues --- 0.07591 0.08330 0.08517 0.09615 0.12767 Eigenvalues --- 0.14879 0.15550 0.15841 0.15897 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16022 0.16087 0.16164 0.16530 0.17162 Eigenvalues --- 0.19198 0.19530 0.20751 0.22056 0.22239 Eigenvalues --- 0.22839 0.22912 0.23112 0.23672 0.24053 Eigenvalues --- 0.24275 0.24668 0.24964 0.25004 0.25126 Eigenvalues --- 0.25259 0.25766 0.26004 0.26447 0.26505 Eigenvalues --- 0.29596 0.30001 0.30544 0.31301 0.32561 Eigenvalues --- 0.33756 0.34185 0.34829 0.34949 0.34999 Eigenvalues --- 0.35063 0.35125 0.35361 0.35845 0.35950 Eigenvalues --- 0.35990 0.36002 0.36040 0.36082 0.36192 Eigenvalues --- 0.36428 0.36491 0.36649 0.37243 0.38535 Eigenvalues --- 0.39176 0.40355 0.41431 0.42431 0.42928 Eigenvalues --- 0.43180 0.43790 0.46085 0.46231 0.46875 Eigenvalues --- 0.47121 0.47371 0.47628 0.48021 0.48320 Eigenvalues --- 0.48842 0.49537 0.50662 0.52241 0.52836 Eigenvalues --- 0.53578 0.53845 0.54594 0.55818 0.60198 Eigenvalues --- 0.63696 0.67484 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.49479942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51298489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -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 0.000393 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.749202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902613 8.103156 6.706973 2 9 0 -1.697872 11.030917 3.033349 3 9 0 2.321152 9.169566 -0.074219 4 8 0 1.177287 8.315252 4.492387 5 7 0 1.079668 11.286665 4.980736 6 7 0 2.365520 11.070272 5.325265 7 7 0 2.158516 13.025106 4.211839 8 7 0 -0.480522 7.326312 6.511781 9 7 0 3.577089 4.015105 12.028605 10 6 0 2.968325 12.140074 4.843879 11 6 0 0.977195 12.448412 4.315656 12 6 0 0.046951 10.313790 5.240880 13 6 0 0.063484 9.133595 4.239530 14 6 0 -1.258152 8.319290 4.395902 15 6 0 -1.262579 7.089626 3.487097 16 6 0 -1.427923 7.895395 5.824341 17 6 0 -2.170552 7.374814 8.072290 18 6 0 -0.877221 7.027822 7.795475 19 6 0 2.820749 4.525220 11.313081 20 6 0 0.069086 6.385299 8.712486 21 6 0 -0.209442 6.270602 10.078570 22 6 0 0.686303 5.659720 10.934055 23 6 0 1.889813 5.153236 10.432565 24 6 0 2.181431 5.264985 9.070410 25 6 0 1.275757 5.875609 8.223240 26 6 0 0.192785 9.629636 2.811921 27 6 0 1.221338 9.171538 1.995031 28 6 0 1.317727 9.627877 0.693653 29 6 0 0.424135 10.533374 0.153408 30 6 0 -0.604206 11.000387 0.960214 31 6 0 -0.697870 10.542439 2.259073 32 1 0 4.029040 12.289401 4.959907 33 1 0 0.037382 12.824365 3.947062 34 1 0 0.991750 7.853963 5.328296 35 1 0 -2.085136 8.975140 4.125344 36 1 0 -2.727388 7.232171 8.982012 37 1 0 -1.127705 6.672268 10.482474 38 1 0 0.464374 5.577730 11.987975 39 1 0 3.110787 4.872557 8.684022 40 1 0 1.495000 5.956895 7.169215 41 1 0 1.937636 8.464603 2.381707 42 1 0 0.534632 10.864814 -0.868124 43 1 0 -1.328718 11.713638 0.596369 44 1 0 -0.907516 10.831514 5.209510 45 1 0 0.199210 9.921029 6.243319 46 1 0 -0.412186 6.452171 3.721652 47 1 0 -2.178133 6.518201 3.627615 48 1 0 -1.197748 7.387463 2.442127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849608 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647038 4.215467 4.784576 0.000000 5 N 5.382674 3.401831 5.619249 3.012857 0.000000 6 N 6.202106 4.665359 5.724428 3.113795 1.348681 7 N 7.487744 4.498595 5.767316 4.819154 2.185702 8 N 2.551100 5.225468 7.390694 2.793615 4.523570 9 N 9.328368 12.568271 13.214545 9.002493 10.430011 10 C 7.364492 5.126562 5.781906 4.237998 2.077032 11 C 6.297028 3.287794 5.641636 4.141773 1.342568 12 C 3.966895 2.903768 5.893345 2.414965 1.442451 13 C 3.993471 2.856060 4.868962 1.405054 2.493537 14 C 2.844647 3.066402 5.789332 2.437353 3.822662 15 C 3.752940 3.991132 5.463721 2.909590 5.033112 16 C 1.731160 4.206424 7.104371 2.955927 4.301208 17 C 1.711866 6.243512 9.474289 4.990807 5.951824 18 C 2.538384 6.275036 8.760636 4.097422 5.467166 19 C 8.171581 11.458446 12.308133 7.974157 9.425873 20 C 3.975438 7.546953 9.488421 4.770961 6.242645 21 C 4.688186 8.631985 10.857580 6.108114 7.267090 22 C 6.059613 9.846583 11.669355 6.984841 8.201173 23 C 6.749030 10.107770 11.256530 6.766960 8.246073 24 C 6.283991 9.205491 9.944321 5.592023 7.362060 25 C 4.971902 7.896495 8.988372 4.458791 6.311244 26 C 5.204138 2.363726 3.615442 2.349641 2.869855 27 C 6.352229 3.613472 2.343372 2.640446 3.661731 28 C 7.503070 4.066513 1.344076 4.021578 4.602970 29 C 7.740957 3.611720 2.347437 4.930927 4.929530 30 C 6.833877 2.344126 3.602732 4.781205 4.368294 31 C 5.531258 1.355772 4.055061 3.669369 3.334811 32 H 8.284002 6.171946 6.163820 4.913749 3.115238 33 H 6.208905 2.657524 5.894392 4.682827 2.125880 34 H 4.138709 4.753302 5.717105 0.972602 3.451372 35 H 2.844896 2.359797 6.090115 3.348668 4.011337 36 H 2.442360 7.132809 10.547824 6.047833 6.851482 37 H 4.410459 8.649415 11.383096 6.625219 7.512275 38 H 6.753026 10.705040 12.721849 8.011623 9.059355 39 H 7.106791 9.642547 9.787472 5.758505 7.679880 40 H 4.915191 7.283235 7.966876 3.581647 5.776538 41 H 6.501275 4.497501 2.583724 2.248423 3.931297 42 H 8.764902 4.498128 2.587626 5.970624 5.889329 43 H 7.269953 2.557588 4.499282 5.745263 5.020489 44 H 3.696856 2.323812 6.411253 3.345481 2.051438 45 H 3.625044 3.890332 6.706610 2.569225 2.057737 46 H 4.223756 4.805378 5.409622 2.567397 5.213756 47 H 3.538277 4.576943 6.401318 3.903341 5.931480 48 H 4.648408 3.724838 4.678734 3.271873 5.180245 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688087 0.000000 9 N 9.807040 12.012256 7.606816 0.000000 10 C 1.318932 1.355930 6.152133 10.863056 0.000000 11 C 2.201369 1.318663 5.760539 11.720482 2.082952 12 C 2.440317 3.587320 3.289140 9.910021 3.468047 13 C 3.198266 4.419704 2.953868 9.960624 4.224009 14 C 4.643556 5.818265 2.463261 10.008182 5.715083 15 C 5.691002 6.889054 3.133105 10.287489 6.726695 16 C 4.971834 6.463485 1.301537 8.865646 6.189152 17 C 6.463629 8.097513 2.300813 7.744381 7.716113 18 C 5.740967 7.617451 1.376349 6.843736 7.045229 19 C 8.882504 11.095686 6.465060 1.159414 9.992915 20 C 6.220599 8.289064 2.455744 5.377782 7.515926 21 C 7.229189 9.254679 3.729611 4.819514 8.482387 22 C 7.971974 10.079906 4.867804 3.501348 9.181114 23 C 7.830844 10.036731 5.070828 2.586423 9.011798 24 C 6.910959 9.155638 4.228669 3.501568 8.108613 25 C 6.047344 8.245357 2.849237 4.820623 7.316310 26 C 3.621202 4.165704 4.409943 11.310337 4.258494 27 C 4.000601 4.543405 5.167418 11.524364 4.469911 28 C 4.962882 4.962431 6.510108 12.848698 5.124449 29 C 5.550256 5.068300 7.178617 13.908603 5.572693 30 C 5.279946 4.722837 6.658380 13.739966 5.398585 31 C 4.366291 4.258624 5.336313 12.503004 4.761790 32 H 2.094531 2.144697 6.883074 10.891957 1.077440 33 H 3.224363 2.147002 6.088891 12.467715 3.140536 34 H 3.497413 5.417429 1.961284 8.143399 4.744708 35 H 5.063371 5.866710 3.314891 10.914406 6.005877 36 H 7.351226 8.954591 3.340556 7.705690 8.582121 37 H 7.625081 9.512027 4.075908 5.620153 8.858223 38 H 8.841610 10.899624 5.825725 3.483165 10.018594 39 H 7.088607 9.347262 4.861795 3.484091 8.220937 40 H 5.504960 7.690639 2.492030 5.631990 6.768277 41 H 3.954381 4.918979 4.919421 10.749348 4.542433 42 H 6.461612 5.754119 8.247092 14.916456 6.338464 43 H 6.035211 5.191567 7.413512 14.629777 6.057043 44 H 3.283773 3.899711 3.763598 10.633680 4.107086 45 H 2.618488 4.195365 2.695675 8.930819 3.814523 46 H 5.622640 7.074762 2.924655 9.532002 6.711146 47 H 6.651928 7.841407 3.442868 10.486405 7.718211 48 H 5.879834 6.795543 4.132824 11.228198 6.761057 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439285 1.547849 0.000000 14 C 4.696048 2.528896 1.560214 0.000000 15 C 5.866829 3.896904 2.549982 1.529058 0.000000 16 C 5.365696 2.892113 2.503809 1.499649 2.477763 17 C 7.054219 4.644543 4.772240 3.903888 4.682920 18 C 6.703044 4.263524 4.238390 3.656514 4.326020 19 C 10.730313 8.835900 8.881146 8.881428 9.192159 20 C 7.544410 5.242670 5.249809 4.912716 5.438208 21 C 8.531391 6.310020 6.508887 6.131039 6.725134 22 C 9.485471 7.381150 7.567851 7.321316 7.829429 23 C 9.563945 7.548580 7.585012 7.508321 7.869353 24 C 8.698246 6.686684 6.541348 6.558241 6.809105 25 C 7.652457 5.486519 5.287156 5.200076 5.508906 26 C 3.289684 2.527682 1.516852 2.516191 3.004263 27 C 4.022787 3.635858 2.525835 3.555049 3.567977 28 C 4.603290 4.771019 3.793505 4.696189 4.572092 29 C 4.614927 5.106158 4.334264 5.072574 5.081130 30 C 3.982035 4.384008 3.832054 4.406799 4.702408 31 C 3.266208 3.081917 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118954 6.635833 7.563601 33 H 1.077243 2.824366 3.702433 4.709094 5.898194 34 H 4.704744 2.636482 1.919517 2.479505 3.009356 35 H 4.634405 2.753579 2.157479 1.089607 2.153862 36 H 7.918837 5.584747 5.821986 4.936891 5.688592 37 H 8.707703 6.489592 6.815527 6.306826 7.009114 38 H 10.311825 8.253957 8.534828 8.253655 8.805290 39 H 9.001579 7.130873 6.869935 7.025352 7.144912 40 H 7.109903 4.979745 4.552330 4.566401 4.737649 41 H 4.531373 3.894747 2.722407 3.780364 3.654289 42 H 5.438311 6.153161 5.413615 6.115859 6.037380 43 H 4.437367 5.042175 4.676267 5.095393 5.453638 44 H 2.639218 1.086291 2.183262 2.663864 4.134550 45 H 3.272432 1.087349 2.157231 2.846476 4.213126 46 H 6.183698 4.175040 2.772091 2.157870 1.088363 47 H 6.752548 4.686163 3.498510 2.163458 1.088352 48 H 5.818393 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598182 5.684325 0.000000 20 C 3.586476 2.530804 1.466030 4.218369 0.000000 21 C 4.714140 3.015028 2.496364 3.708428 1.398899 22 C 5.964677 4.392364 3.763907 2.446756 2.417186 23 C 6.305755 5.195467 4.257322 1.427009 2.791361 24 C 5.521183 4.938357 3.753452 2.446539 2.417687 25 C 4.140548 3.761309 2.479091 3.709133 1.398285 26 C 3.835226 6.192016 5.722775 10.258215 6.734812 27 C 4.828120 7.187921 6.530285 10.534346 7.363085 28 C 6.071577 8.466916 7.874894 11.877223 8.739285 29 C 6.522923 8.911654 8.507855 12.898836 9.517899 30 C 5.829170 8.135100 7.910538 12.682270 9.047104 31 C 4.500106 6.782045 6.560217 11.426402 7.714699 32 H 7.059248 8.501472 7.732791 10.104716 8.038750 33 H 5.474125 7.182624 7.017599 11.440331 8.010734 34 H 2.470343 4.214171 3.203519 7.088259 3.802766 35 H 2.117633 4.259897 4.326774 9.774102 5.691206 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825389 2.718472 2.721971 4.570559 2.155810 38 H 6.851478 5.050241 4.634620 2.667539 3.396653 39 H 6.157534 5.876058 4.619404 2.667717 3.397226 40 H 3.756321 4.032655 2.677035 4.580276 2.144399 41 H 4.847960 7.102646 6.268704 9.801432 6.920531 42 H 7.580116 9.971415 9.579864 13.921155 10.586354 43 H 6.474605 8.684669 8.601619 13.555049 9.808997 44 H 3.044607 4.662568 4.599587 9.535349 5.743990 45 H 2.631786 3.929900 3.455219 7.854279 4.314523 46 H 2.745162 4.782381 4.140491 8.473181 5.014431 47 H 2.699090 4.526476 4.395810 9.382281 5.560897 48 H 3.427878 5.713602 5.374981 10.150595 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015552 9.053885 8.999570 7.885021 6.674422 27 C 8.706674 9.619006 9.369396 8.139037 7.046751 28 C 10.083660 11.000490 10.732944 9.484243 8.412844 29 C 10.820420 11.834001 11.694236 10.505090 9.356400 30 C 10.279647 11.387083 11.407662 10.316486 9.085657 31 C 8.923659 10.050482 10.126479 9.084944 7.825969 32 H 8.966124 9.529796 9.243978 8.345796 7.704975 33 H 8.978203 10.028525 10.214670 9.380292 8.252545 34 H 5.149272 6.027648 5.844143 4.703357 3.517847 35 H 6.802475 8.064207 8.377840 7.511493 6.139662 36 H 2.909829 4.235134 5.267316 5.289058 4.294318 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286452 9.087126 8.705387 7.418608 6.423744 42 H 11.894980 12.899901 12.734371 11.525818 10.396842 43 H 10.990522 12.148168 12.253513 11.212299 9.951635 44 H 6.707978 7.877698 8.206594 7.445427 6.197600 45 H 5.310533 6.356022 6.568087 5.796584 4.630817 46 H 6.362742 7.338488 7.212682 6.061804 4.842093 47 H 6.749213 7.894685 8.044791 7.085222 5.784639 48 H 7.780707 8.868348 8.852791 7.736789 6.467240 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138584 5.137583 5.712779 6.259505 6.255083 33 H 3.393964 4.307589 4.737244 4.448598 3.558060 34 H 3.181745 3.591569 4.973223 5.854989 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.235003 8.256603 9.528864 9.938525 9.113540 37 H 8.326289 9.154291 10.513647 11.135796 10.472827 38 H 10.034524 10.646473 12.028866 12.830316 12.335258 39 H 8.100994 8.172751 9.469643 10.584627 10.536067 40 H 5.845579 6.097623 7.445833 8.444670 8.270138 41 H 2.141703 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263453 45 H 3.443754 4.433333 5.668845 6.124751 5.451761 46 H 3.360042 3.611728 4.716618 5.485254 5.324348 47 H 3.995952 4.611066 5.522613 5.912996 5.448144 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717522 0.000000 33 H 2.932080 4.152755 0.000000 34 H 4.416203 5.388316 5.246287 0.000000 35 H 2.804264 7.004567 4.399250 3.488747 0.000000 36 H 7.763680 9.348915 8.016690 5.250548 5.199775 37 H 9.098753 9.415038 9.050820 5.696845 6.828836 38 H 10.984111 10.351189 10.832928 7.057669 8.936631 39 H 9.377281 8.349958 9.752737 4.963870 8.038057 40 H 7.067205 7.169591 7.724576 2.690931 5.585009 41 H 3.358322 5.064599 5.006878 3.154357 4.414024 42 H 3.376736 6.943074 5.222366 6.904332 5.947165 43 H 2.129381 6.933796 3.785113 6.532442 4.530475 44 H 2.971968 5.153379 2.541272 3.533713 2.451189 45 H 4.130996 4.682299 3.705179 2.395443 3.255574 46 H 4.353279 7.438482 6.392009 2.552912 3.054030 47 H 4.500953 8.579670 6.691656 3.837282 2.508572 48 H 3.199571 7.595230 5.774970 3.652601 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263595 0.000000 38 H 4.686185 2.449339 0.000000 39 H 6.304036 4.943501 4.291489 0.000000 40 H 4.768765 4.285793 4.942308 2.466009 0.000000 41 H 8.175902 8.844841 10.138290 7.348351 5.422616 42 H 10.993728 12.213799 13.900989 11.566643 9.466192 43 H 9.610351 11.099140 13.062666 11.485632 9.182363 44 H 5.522588 6.719521 8.685155 7.982992 5.777061 45 H 4.826528 5.503234 7.206638 6.318337 4.272085 46 H 5.799995 6.802141 8.358535 6.287419 3.970937 47 H 5.429642 6.936587 8.818331 7.499872 5.133215 48 H 6.718186 8.072397 9.857028 7.990588 5.625191 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657642 6.246482 4.715573 0.000000 45 H 4.478320 7.181634 6.118502 1.767084 0.000000 46 H 3.371498 6.436919 6.187929 4.651636 4.331926 47 H 4.720203 6.816436 6.074745 4.766711 4.906415 48 H 3.315798 5.104005 4.705292 4.427655 4.776978 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704140 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497298625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098777581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 -0.000029 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2000 89. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000141 0.000005724 0.000002267 2 9 0.000002853 0.000004375 0.000002044 3 9 -0.000002830 -0.000002391 -0.000001245 4 8 -0.000001015 -0.000001352 -0.000000469 5 7 0.000004495 -0.000001358 0.000000276 6 7 0.000004684 -0.000003707 -0.000000864 7 7 0.000007344 -0.000003200 -0.000000227 8 7 -0.000001465 0.000001294 0.000000250 9 7 -0.000003663 -0.000007476 -0.000003387 10 6 0.000006248 -0.000004648 -0.000001079 11 6 0.000006635 -0.000000941 0.000000109 12 6 0.000003198 0.000000587 0.000000592 13 6 0.000000171 0.000000911 0.000000330 14 6 -0.000001015 0.000003256 0.000001126 15 6 -0.000004123 0.000003415 0.000000870 16 6 -0.000001001 0.000003033 0.000001123 17 6 -0.000000315 0.000004136 0.000001611 18 6 -0.000001139 0.000001645 0.000000442 19 6 -0.000003347 -0.000005809 -0.000002713 20 6 -0.000001640 -0.000000218 -0.000000230 21 6 -0.000000845 -0.000000074 -0.000000060 22 6 -0.000001328 -0.000001854 -0.000000982 23 6 -0.000002598 -0.000004042 -0.000001826 24 6 -0.000003588 -0.000004212 -0.000002012 25 6 -0.000002778 -0.000002426 -0.000001264 26 6 0.000000231 0.000000789 0.000000282 27 6 -0.000001245 -0.000000919 -0.000000444 28 6 -0.000001339 -0.000000754 -0.000000578 29 6 -0.000000041 0.000001029 0.000000401 30 6 0.000001338 0.000002733 0.000001284 31 6 0.000001437 0.000002616 0.000001021 32 1 0.000006603 -0.000006701 -0.000001763 33 1 0.000006892 0.000000916 0.000001208 34 1 -0.000001350 -0.000001127 -0.000000754 35 1 -0.000000110 0.000004755 0.000001840 36 1 0.000000161 0.000004847 0.000001928 37 1 0.000000169 0.000001626 0.000000643 38 1 -0.000000782 -0.000001687 -0.000000746 39 1 -0.000004444 -0.000005874 -0.000002811 40 1 -0.000003537 -0.000002550 -0.000001411 41 1 -0.000002322 -0.000002225 -0.000001116 42 1 -0.000000168 0.000001042 0.000000385 43 1 0.000002409 0.000004170 0.000001914 44 1 0.000004079 0.000002364 0.000001446 45 1 0.000003209 -0.000000023 0.000000377 46 1 -0.000005054 0.000001769 0.000000065 47 1 -0.000004996 0.000005068 0.000001348 48 1 -0.000004218 0.000003470 0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002805 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 0.000000055 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= 5.78D-11 DEPred=-4.75D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00230 0.00286 0.00357 0.00698 Eigenvalues --- 0.00842 0.01137 0.01370 0.01692 0.01748 Eigenvalues --- 0.01825 0.01891 0.01967 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02242 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02319 0.02329 0.02541 Eigenvalues --- 0.02609 0.02688 0.03839 0.04544 0.04741 Eigenvalues --- 0.04857 0.04989 0.05380 0.05456 0.05599 Eigenvalues --- 0.05697 0.05942 0.05985 0.06549 0.06996 Eigenvalues --- 0.07574 0.08278 0.08497 0.09616 0.12750 Eigenvalues --- 0.14781 0.15510 0.15812 0.15899 0.15984 Eigenvalues --- 0.15995 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16021 0.16084 0.16163 0.16506 0.17162 Eigenvalues --- 0.19194 0.19529 0.20743 0.22056 0.22243 Eigenvalues --- 0.22808 0.22917 0.23102 0.23670 0.24064 Eigenvalues --- 0.24287 0.24664 0.24965 0.25001 0.25127 Eigenvalues --- 0.25274 0.25761 0.26010 0.26417 0.26506 Eigenvalues --- 0.29537 0.29998 0.30529 0.31269 0.32546 Eigenvalues --- 0.33743 0.34216 0.34821 0.34940 0.34997 Eigenvalues --- 0.35055 0.35123 0.35358 0.35843 0.35949 Eigenvalues --- 0.35990 0.36004 0.36039 0.36080 0.36183 Eigenvalues --- 0.36428 0.36491 0.36648 0.37237 0.38533 Eigenvalues --- 0.39180 0.40332 0.41378 0.42448 0.42930 Eigenvalues --- 0.43164 0.43769 0.46088 0.46228 0.46860 Eigenvalues --- 0.47068 0.47367 0.47627 0.48029 0.48308 Eigenvalues --- 0.48843 0.49492 0.50664 0.52233 0.52846 Eigenvalues --- 0.53531 0.53826 0.54589 0.55835 0.60194 Eigenvalues --- 0.63690 0.67547 1.28884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.40146369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46002 0.53998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 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-0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11944 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000036 0.000004 NO Predicted change in Energy=-4.188698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103192 6.706987 2 9 0 -1.697889 11.030902 3.033327 3 9 0 2.321170 9.169568 -0.074206 4 8 0 1.177291 8.315278 4.492401 5 7 0 1.079648 11.286680 4.980744 6 7 0 2.365488 11.070304 5.325326 7 7 0 2.158513 13.025108 4.211841 8 7 0 -0.480522 7.326307 6.511778 9 7 0 3.577084 4.015058 12.028577 10 6 0 2.968305 12.140098 4.843934 11 6 0 0.977192 12.448409 4.315629 12 6 0 0.046928 10.313806 5.240876 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258149 8.319288 4.395901 15 6 0 -1.262559 7.089619 3.487104 16 6 0 -1.427921 7.895400 5.824342 17 6 0 -2.170537 7.374849 8.072303 18 6 0 -0.877214 7.027834 7.795478 19 6 0 2.820747 4.525185 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209415 6.270637 10.078575 22 6 0 0.686328 5.659743 10.934054 23 6 0 1.889813 5.153213 10.432550 24 6 0 2.181409 5.264930 9.070387 25 6 0 1.275738 5.875565 8.223223 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221345 9.171545 1.995038 28 6 0 1.317736 9.627875 0.693658 29 6 0 0.424137 10.533358 0.153401 30 6 0 -0.604213 11.000367 0.960197 31 6 0 -0.697879 10.542427 2.259059 32 1 0 4.029014 12.289435 4.959998 33 1 0 0.037390 12.824347 3.946992 34 1 0 0.991749 7.853982 5.328305 35 1 0 -2.085138 8.975128 4.125336 36 1 0 -2.727366 7.232221 8.982032 37 1 0 -1.127658 6.672339 10.482488 38 1 0 0.464417 5.577779 11.987980 39 1 0 3.110746 4.872466 8.683989 40 1 0 1.494962 5.956826 7.169192 41 1 0 1.937648 8.464621 2.381724 42 1 0 0.534636 10.864792 -0.868133 43 1 0 -1.328730 11.713608 0.596343 44 1 0 -0.907540 10.831526 5.209490 45 1 0 0.199176 9.921048 6.243318 46 1 0 -0.412160 6.452173 3.721669 47 1 0 -2.178107 6.518185 3.627620 48 1 0 -1.197724 7.387449 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382639 3.401848 5.619258 3.012846 0.000000 6 N 6.202055 4.665388 5.724483 3.113800 1.348681 7 N 7.487715 4.498621 5.767308 4.819129 2.185702 8 N 2.551100 5.225478 7.390688 2.793616 4.523577 9 N 9.328368 12.568291 13.214524 9.002491 10.430034 10 C 7.364447 5.126595 5.781949 4.237989 2.077032 11 C 6.297006 3.287809 5.641607 4.141746 1.342568 12 C 3.966863 2.903771 5.893348 2.414963 1.442451 13 C 3.993459 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066404 5.789331 2.437354 3.822663 15 C 3.752960 3.991133 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301202 17 C 1.711866 6.243509 9.474284 4.990797 5.951794 18 C 2.538384 6.275042 8.760629 4.097416 5.467157 19 C 8.171580 11.458464 12.308115 7.974154 9.425893 20 C 3.975438 7.546964 9.488410 4.770956 6.242646 21 C 4.688188 8.631987 10.857561 6.108097 7.267067 22 C 6.059614 9.846589 11.669334 6.984826 8.201159 23 C 6.749030 10.107786 11.256513 6.766957 8.246088 24 C 6.283990 9.205514 9.944311 5.592033 7.362101 25 C 4.971900 7.896517 8.988366 4.458803 6.311282 26 C 5.204130 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661737 28 C 7.503067 4.066513 1.344076 4.021578 4.602981 29 C 7.740954 3.611719 2.347437 4.930927 4.929547 30 C 6.833871 2.344126 3.602732 4.781205 4.368313 31 C 5.531250 1.355772 4.055061 3.669369 3.334829 32 H 8.283952 6.171984 6.163888 4.913746 3.115238 33 H 6.208898 2.657521 5.894327 4.682793 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451368 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132804 10.547818 6.047821 6.851445 37 H 4.410461 8.649408 11.383074 6.625193 7.512226 38 H 6.753028 10.705042 12.721824 8.011603 9.059327 39 H 7.106789 9.642577 9.787467 5.758526 7.679943 40 H 4.915187 7.283264 7.966879 3.581679 5.776602 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889346 43 H 7.269947 2.557587 4.499282 5.745264 5.020510 44 H 3.696832 2.323809 6.411249 3.345481 2.051440 45 H 3.624996 3.890331 6.706616 2.569225 2.057735 46 H 4.223774 4.805379 5.409621 2.567400 5.213753 47 H 3.538310 4.576944 6.401316 3.903343 5.931480 48 H 4.648427 3.724840 4.678731 3.271875 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688090 0.000000 9 N 9.807040 12.012273 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863055 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289155 9.910051 3.468047 13 C 3.198280 4.419697 2.953873 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008177 5.715088 15 C 5.691014 6.889050 3.133090 10.287459 6.726703 16 C 4.971820 6.463480 1.301537 8.865644 6.189141 17 C 6.463575 8.097485 2.300814 7.744381 7.716064 18 C 5.740936 7.617440 1.376349 6.843735 7.045202 19 C 8.882500 11.095699 6.465058 1.159414 9.992910 20 C 6.220574 8.289060 2.455744 5.377781 7.515904 21 C 7.229130 9.254649 3.729609 4.819514 8.482331 22 C 7.971925 10.079885 4.867802 3.501349 9.181066 23 C 7.830835 10.036740 5.070826 2.586423 9.011788 24 C 6.910987 9.155674 4.228669 3.501567 8.108640 25 C 6.047370 8.245389 2.849236 4.820622 7.316334 26 C 3.621240 4.165704 4.409946 11.310339 4.258522 27 C 4.000646 4.543396 5.167416 11.524355 4.469942 28 C 4.962937 4.962430 6.510105 12.848687 5.124494 29 C 5.550312 5.068315 7.178617 13.908598 5.572747 30 C 5.279997 4.722861 6.658383 13.739971 5.398637 31 C 4.366333 4.258642 5.336318 12.503013 4.761830 32 H 2.094531 2.144697 6.883064 10.891940 1.077440 33 H 3.224363 2.147002 6.088908 12.467759 3.140536 34 H 3.497413 5.417414 1.961283 8.143398 4.744700 35 H 5.063380 5.866720 3.314892 10.914407 6.005889 36 H 7.351160 8.954556 3.340556 7.705690 8.582061 37 H 7.624992 9.511972 4.075905 5.620153 8.858137 38 H 8.841542 10.899587 5.825723 3.483165 10.018526 39 H 7.088669 9.347322 4.861795 3.484090 8.220997 40 H 5.505027 7.690698 2.492030 5.631990 6.768339 41 H 3.954419 4.918958 4.919416 10.749332 4.542451 42 H 6.461671 5.754136 8.247091 14.916450 6.338522 43 H 6.035260 5.191601 7.413516 14.629786 6.057097 44 H 3.283770 3.899716 3.763623 10.633721 4.107086 45 H 2.618475 4.195365 2.695689 8.930857 3.814516 46 H 5.622649 7.074751 2.924635 9.531963 6.711148 47 H 6.651936 7.841406 3.442851 10.486369 7.718217 48 H 5.879857 6.795543 4.132811 11.228166 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054205 4.644523 4.772231 3.903888 4.682930 18 C 6.703045 4.263525 4.238388 3.656513 4.326014 19 C 10.730340 8.835928 8.881152 8.881423 9.192131 20 C 7.544420 5.242682 5.249811 4.912714 5.438193 21 C 8.531381 6.310013 6.508878 6.131035 6.725127 22 C 9.485469 7.381152 7.567846 7.321311 7.829416 23 C 9.563968 7.548604 7.585018 7.508316 7.869328 24 C 8.698289 6.686727 6.541364 6.558237 6.809071 25 C 7.652496 5.486561 5.287173 5.200072 5.508874 26 C 3.289667 2.527683 1.516853 2.516191 3.004262 27 C 4.022760 3.635860 2.525835 3.555049 3.567976 28 C 4.603267 4.771021 3.793505 4.696189 4.572090 29 C 4.614914 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384011 3.832055 4.406799 4.702407 31 C 3.266207 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118964 6.635839 7.563614 33 H 1.077243 2.824366 3.702409 4.709087 5.898176 34 H 4.704730 2.636487 1.919518 2.479501 3.009348 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918819 5.584722 5.821975 4.936892 5.688605 37 H 8.707671 6.489564 6.815508 6.306823 7.009117 38 H 10.311811 8.253948 8.534817 8.253651 8.805282 39 H 9.001641 7.130932 6.869960 7.025348 7.144871 40 H 7.109962 4.979807 4.552360 4.566398 4.737607 41 H 4.531339 3.894747 2.722406 3.780364 3.654288 42 H 5.438299 6.153165 5.413616 6.115859 6.037378 43 H 4.437375 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087349 2.157230 2.846468 4.213120 46 H 6.183683 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761308 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722773 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534337 7.363078 28 C 6.071575 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911651 8.507853 12.898832 9.517896 30 C 5.829170 8.135096 7.910538 12.682274 9.047106 31 C 4.500107 6.782041 6.560218 11.426410 7.714703 32 H 7.059233 8.501413 7.732753 10.104696 8.038716 33 H 5.474130 7.182629 7.017614 11.440372 8.010758 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718476 2.721971 4.570560 2.155810 38 H 6.851477 5.050244 4.634620 2.667539 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032652 2.677034 4.580277 2.144399 41 H 4.847958 7.102639 6.268695 9.801417 6.920520 42 H 7.580115 9.971412 9.579861 13.921148 10.586350 43 H 6.474606 8.684667 8.601621 13.555058 9.809001 44 H 3.044615 4.662561 4.599601 9.535388 5.744014 45 H 2.631775 3.929867 3.455214 7.854314 4.314536 46 H 2.745160 4.782388 4.140480 8.473144 5.014410 47 H 2.699090 4.526493 4.395805 9.382247 5.560881 48 H 3.427878 5.713610 5.374975 10.150566 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015543 9.053878 8.999571 7.885032 6.674433 27 C 8.706659 9.618991 9.369388 8.139037 7.046753 28 C 10.083646 11.000475 10.732935 9.484241 8.412844 29 C 10.820410 11.833991 11.694232 10.505093 9.356404 30 C 10.279641 11.387079 11.407665 10.316497 9.085667 31 C 8.923655 10.050480 10.126486 9.084958 7.825983 32 H 8.966050 9.529728 9.243953 8.345815 7.704992 33 H 8.978215 10.028544 10.214706 9.380341 8.252589 34 H 5.149257 6.027635 5.844141 4.703367 3.517859 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235136 5.267316 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087106 8.705372 7.418602 6.423741 42 H 11.894970 12.899890 12.734366 11.525819 10.396844 43 H 10.990520 12.148168 12.253520 11.212312 9.951648 44 H 6.707986 7.877714 8.206630 7.445477 6.197648 45 H 5.310523 6.356024 6.568118 5.796638 4.630869 46 H 6.362728 7.338468 7.212648 6.061760 4.842052 47 H 6.749211 7.894674 8.044761 7.085177 5.784597 48 H 7.780699 8.868334 8.852766 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138621 5.137629 5.712845 6.259578 6.255149 33 H 3.393921 4.307533 4.737183 4.448543 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234995 8.256596 9.528859 9.938521 9.113536 37 H 8.326272 9.154270 10.513627 11.135780 10.472815 38 H 10.034511 10.646453 12.028846 12.830302 12.335251 39 H 8.101012 8.172759 9.469646 10.584635 10.536084 40 H 5.845600 6.097635 7.445842 8.444681 8.270155 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176232 5.237013 4.263450 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360042 3.611727 4.716617 5.485253 5.324347 47 H 3.995952 4.611064 5.522610 5.912994 5.448142 48 H 2.664145 3.038879 3.795288 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717571 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388309 5.246271 0.000000 35 H 2.804265 7.004580 4.399252 3.488745 0.000000 36 H 7.763675 9.348842 8.016694 5.250536 5.199777 37 H 9.098741 9.414932 9.050815 5.696822 6.828836 38 H 10.984105 10.351097 10.832940 7.057652 8.936631 39 H 9.377303 8.350016 9.752799 4.963890 8.038058 40 H 7.067227 7.169651 7.724632 2.690964 5.585010 41 H 3.358322 5.064633 5.006821 3.154353 4.414024 42 H 3.376736 6.943155 5.222312 6.904330 5.947166 43 H 2.129381 6.933865 3.785085 6.532442 4.530476 44 H 2.971966 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682289 3.705190 2.395451 3.255565 46 H 4.353279 7.438489 6.391984 2.552902 3.054031 47 H 4.500951 8.579680 6.691645 3.837274 2.508572 48 H 3.199571 7.595255 5.774944 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844816 10.138265 7.348353 5.422625 42 H 10.993725 12.213783 13.900974 11.566649 9.466201 43 H 9.610348 11.099130 13.062662 11.485652 9.182381 44 H 5.522575 6.719509 8.685162 7.983055 5.777123 45 H 4.826489 5.503196 7.206627 6.318410 4.272162 46 H 5.800005 6.802138 8.358519 6.287366 3.970882 47 H 5.429664 6.936600 8.818328 7.499815 5.133156 48 H 6.718198 8.072398 9.857019 7.990546 5.625152 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371498 6.436918 6.187928 4.651639 4.331921 47 H 4.720203 6.816434 6.074743 4.766715 4.906407 48 H 3.315797 5.104003 4.705290 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495893657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097372659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000016 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3023 764. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000188 0.000005670 0.000002227 2 9 0.000002908 0.000004302 0.000002010 3 9 -0.000002764 -0.000002426 -0.000001282 4 8 -0.000001104 -0.000001330 -0.000000632 5 7 0.000004717 -0.000001136 0.000000031 6 7 0.000004699 -0.000003812 -0.000000903 7 7 0.000007241 -0.000003164 -0.000000252 8 7 -0.000001353 0.000001247 0.000000336 9 7 -0.000003708 -0.000007411 -0.000003380 10 6 0.000006278 -0.000004727 -0.000001071 11 6 0.000006537 -0.000000808 0.000000422 12 6 0.000003148 0.000000555 0.000000607 13 6 0.000000303 0.000000697 0.000000262 14 6 -0.000001148 0.000003185 0.000001103 15 6 -0.000004063 0.000003423 0.000000835 16 6 -0.000001064 0.000003253 0.000001005 17 6 -0.000000276 0.000004050 0.000001488 18 6 -0.000001131 0.000001676 0.000000680 19 6 -0.000002930 -0.000006114 -0.000002406 20 6 -0.000001631 -0.000000245 -0.000000231 21 6 -0.000000896 -0.000000009 -0.000000246 22 6 -0.000001589 -0.000001793 -0.000000852 23 6 -0.000002751 -0.000003938 -0.000001948 24 6 -0.000003397 -0.000004200 -0.000002242 25 6 -0.000003007 -0.000002306 -0.000001265 26 6 0.000000165 0.000000876 0.000000293 27 6 -0.000001319 -0.000000854 -0.000000448 28 6 -0.000001294 -0.000000815 -0.000000412 29 6 -0.000000109 0.000001066 0.000000364 30 6 0.000001337 0.000002761 0.000001256 31 6 0.000001463 0.000002607 0.000001214 32 1 0.000006613 -0.000006722 -0.000001798 33 1 0.000006902 0.000000857 0.000001217 34 1 -0.000001324 -0.000001175 -0.000000629 35 1 -0.000000109 0.000004768 0.000001836 36 1 0.000000151 0.000004858 0.000001872 37 1 0.000000193 0.000001556 0.000000628 38 1 -0.000000769 -0.000001732 -0.000000708 39 1 -0.000004405 -0.000005864 -0.000002784 40 1 -0.000003511 -0.000002525 -0.000001404 41 1 -0.000002316 -0.000002266 -0.000001163 42 1 -0.000000180 0.000001056 0.000000361 43 1 0.000002432 0.000004168 0.000001904 44 1 0.000004054 0.000002368 0.000001401 45 1 0.000003148 0.000000056 0.000000452 46 1 -0.000005060 0.000001758 0.000000068 47 1 -0.000005018 0.000005051 0.000001343 48 1 -0.000004250 0.000003508 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007411 RMS 0.000002803 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 0.000000045 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= -2.27D-12 DEPred=-4.19D-11 R= 5.43D-02 Trust test= 5.43D-02 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00134 0.00235 0.00312 0.00373 0.00703 Eigenvalues --- 0.00841 0.01146 0.01377 0.01693 0.01751 Eigenvalues --- 0.01829 0.01898 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02243 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02305 0.02313 0.02319 0.02329 0.02562 Eigenvalues --- 0.02617 0.02698 0.03866 0.04545 0.04743 Eigenvalues --- 0.04860 0.04999 0.05386 0.05460 0.05602 Eigenvalues --- 0.05697 0.05971 0.06017 0.06558 0.07076 Eigenvalues --- 0.07582 0.08328 0.08522 0.09626 0.12773 Eigenvalues --- 0.14896 0.15553 0.15841 0.15900 0.15984 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16023 0.16086 0.16164 0.16542 0.17172 Eigenvalues --- 0.19212 0.19537 0.20805 0.22056 0.22245 Eigenvalues --- 0.22844 0.22922 0.23121 0.23673 0.24061 Eigenvalues --- 0.24298 0.24671 0.24970 0.25004 0.25129 Eigenvalues --- 0.25273 0.25769 0.26009 0.26461 0.26536 Eigenvalues --- 0.29600 0.30000 0.30534 0.31297 0.32584 Eigenvalues --- 0.33753 0.34181 0.34830 0.34949 0.35004 Eigenvalues --- 0.35062 0.35126 0.35365 0.35846 0.35950 Eigenvalues --- 0.35990 0.36006 0.36039 0.36082 0.36195 Eigenvalues --- 0.36429 0.36490 0.36656 0.37259 0.38519 Eigenvalues --- 0.39204 0.40360 0.41444 0.42470 0.42937 Eigenvalues --- 0.43194 0.43778 0.46085 0.46228 0.46869 Eigenvalues --- 0.47141 0.47385 0.47627 0.48020 0.48320 Eigenvalues --- 0.48843 0.49553 0.50659 0.52244 0.52912 Eigenvalues --- 0.53606 0.53841 0.54597 0.55834 0.60197 Eigenvalues --- 0.63674 0.67464 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.83825326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64434 0.35566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 -0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 -0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 0.00000 -0.00000 0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A41 2.14633 0.00000 0.00000 -0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 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-3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.023111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902603 8.103180 6.706981 2 9 0 -1.697882 11.030907 3.033337 3 9 0 2.321163 9.169572 -0.074212 4 8 0 1.177291 8.315266 4.492394 5 7 0 1.079654 11.286673 4.980742 6 7 0 2.365500 11.070291 5.325300 7 7 0 2.158510 13.025109 4.211842 8 7 0 -0.480523 7.326306 6.511777 9 7 0 3.577084 4.015076 12.028589 10 6 0 2.968310 12.140090 4.843911 11 6 0 0.977190 12.448410 4.315643 12 6 0 0.046937 10.313797 5.240878 13 6 0 0.063482 9.133600 4.239530 14 6 0 -1.258149 8.319286 4.395900 15 6 0 -1.262564 7.089619 3.487100 16 6 0 -1.427922 7.895396 5.824340 17 6 0 -2.170541 7.374838 8.072298 18 6 0 -0.877217 7.027829 7.795476 19 6 0 2.820746 4.525199 11.313069 20 6 0 0.069089 6.385300 8.712484 21 6 0 -0.209423 6.270630 10.078574 22 6 0 0.686320 5.659741 10.934055 23 6 0 1.889812 5.153222 10.432556 24 6 0 2.181413 5.264945 9.070395 25 6 0 1.275742 5.875575 8.223228 26 6 0 0.192784 9.629637 2.811920 27 6 0 1.221343 9.171543 1.995034 28 6 0 1.317733 9.627879 0.693656 29 6 0 0.424136 10.533368 0.153405 30 6 0 -0.604210 11.000377 0.960205 31 6 0 -0.697875 10.542432 2.259065 32 1 0 4.029021 12.289425 4.959960 33 1 0 0.037382 12.824354 3.947025 34 1 0 0.991750 7.853972 5.328299 35 1 0 -2.085136 8.975130 4.125336 36 1 0 -2.727373 7.232206 8.982025 37 1 0 -1.127671 6.672324 10.482484 38 1 0 0.464405 5.577773 11.987980 39 1 0 3.110756 4.872489 8.684001 40 1 0 1.494971 5.956841 7.169199 41 1 0 1.937644 8.464615 2.381716 42 1 0 0.534635 10.864806 -0.868128 43 1 0 -1.328725 11.713623 0.596356 44 1 0 -0.907531 10.831517 5.209501 45 1 0 0.199192 9.921036 6.243318 46 1 0 -0.412169 6.452169 3.721664 47 1 0 -2.178115 6.518189 3.627615 48 1 0 -1.197728 7.387451 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849598 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647032 4.215468 4.784577 0.000000 5 N 5.382648 3.401839 5.619255 3.012851 0.000000 6 N 6.202073 4.665374 5.724459 3.113798 1.348681 7 N 7.487721 4.498607 5.767312 4.819141 2.185702 8 N 2.551100 5.225474 7.390692 2.793617 4.523574 9 N 9.328368 12.568281 13.214536 9.002493 10.430025 10 C 7.364461 5.126579 5.781930 4.237994 2.077032 11 C 6.297008 3.287800 5.641620 4.141758 1.342568 12 C 3.966872 2.903769 5.893347 2.414964 1.442451 13 C 3.993462 2.856060 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752954 3.991135 5.463721 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955927 4.301204 17 C 1.711866 6.243506 9.474286 4.990801 5.951802 18 C 2.538384 6.275037 8.760633 4.097419 5.467159 19 C 8.171580 11.458455 12.308126 7.974156 9.425885 20 C 3.975438 7.546958 9.488416 4.770958 6.242644 21 C 4.688187 8.631982 10.857569 6.108103 7.267070 22 C 6.059614 9.846583 11.669343 6.984831 8.201159 23 C 6.749030 10.107778 11.256523 6.766959 8.246081 24 C 6.283990 9.205505 9.944320 5.592032 7.362089 25 C 4.971900 7.896509 8.988372 4.458801 6.311271 26 C 5.204132 2.363726 3.615442 2.349642 2.869859 27 C 6.352225 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740954 3.611719 2.347437 4.930927 4.929539 30 C 6.833871 2.344126 3.602732 4.781205 4.368304 31 C 5.531250 1.355772 4.055061 3.669369 3.334820 32 H 8.283969 6.171966 6.163858 4.913748 3.115238 33 H 6.208893 2.657521 5.894357 4.682808 2.125880 34 H 4.138702 4.753303 5.717103 0.972602 3.451371 35 H 2.844897 2.359799 6.090114 3.348669 4.011340 36 H 2.442361 7.132802 10.547821 6.047826 6.851454 37 H 4.410460 8.649403 11.383081 6.625201 7.512235 38 H 6.753027 10.705036 12.721834 8.011609 9.059330 39 H 7.106789 9.642568 9.787475 5.758522 7.679926 40 H 4.915188 7.283256 7.966884 3.581672 5.776586 41 H 6.501273 4.497501 2.583724 2.248423 3.931297 42 H 8.764899 4.498128 2.587625 5.970625 5.889338 43 H 7.269947 2.557588 4.499282 5.745264 5.020500 44 H 3.696834 2.323812 6.411252 3.345481 2.051439 45 H 3.625013 3.890332 6.706613 2.569223 2.057736 46 H 4.223768 4.805382 5.409626 2.567398 5.213755 47 H 3.538301 4.576945 6.401317 3.903342 5.931480 48 H 4.648422 3.724843 4.678731 3.271871 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688089 0.000000 9 N 9.807042 12.012267 7.606814 0.000000 10 C 1.318932 1.355930 6.152132 10.863058 0.000000 11 C 2.201369 1.318663 5.760545 11.720499 2.082952 12 C 2.440317 3.587320 3.289148 9.910037 3.468047 13 C 3.198274 4.419700 2.953872 9.960628 4.224013 14 C 4.643560 5.818264 2.463260 10.008179 5.715086 15 C 5.691009 6.889052 3.133095 10.287470 6.726700 16 C 4.971826 6.463482 1.301537 8.865645 6.189145 17 C 6.463594 8.097491 2.300814 7.744381 7.716080 18 C 5.740948 7.617442 1.376349 6.843736 7.045212 19 C 8.882503 11.095695 6.465058 1.159414 9.992914 20 C 6.220585 8.289060 2.455744 5.377782 7.515913 21 C 7.229149 9.254654 3.729609 4.819514 8.482348 22 C 7.971941 10.079887 4.867803 3.501349 9.181081 23 C 7.830840 10.036736 5.070827 2.586423 9.011794 24 C 6.910983 9.155665 4.228669 3.501568 8.108637 25 C 6.047366 8.245382 2.849237 4.820622 7.316332 26 C 3.621223 4.165704 4.409945 11.310338 4.258510 27 C 4.000626 4.543401 5.167418 11.524360 4.469929 28 C 4.962912 4.962430 6.510107 12.848694 5.124474 29 C 5.550286 5.068307 7.178618 13.908602 5.572722 30 C 5.279973 4.722849 6.658382 13.739970 5.398613 31 C 4.366314 4.258633 5.336316 12.503009 4.761812 32 H 2.094531 2.144697 6.883071 10.891951 1.077440 33 H 3.224363 2.147001 6.088900 12.467740 3.140536 34 H 3.497415 5.417422 1.961285 8.143399 4.744705 35 H 5.063377 5.866715 3.314891 10.914407 6.005884 36 H 7.351183 8.954563 3.340556 7.705690 8.582080 37 H 7.625019 9.511982 4.075905 5.620153 8.858161 38 H 8.841563 10.899593 5.825724 3.483165 10.018546 39 H 7.088655 9.347309 4.861796 3.484091 8.220985 40 H 5.505012 7.690686 2.492030 5.631990 6.768327 41 H 3.954402 4.918968 4.919420 10.749341 4.542444 42 H 6.461644 5.754127 8.247092 14.916454 6.338495 43 H 6.035237 5.191584 7.413515 14.629782 6.057071 44 H 3.283772 3.899714 3.763610 10.633701 4.107087 45 H 2.618480 4.195365 2.695683 8.930838 3.814519 46 H 5.622646 7.074757 2.924640 9.531976 6.711148 47 H 6.651933 7.841406 3.442857 10.486384 7.718215 48 H 5.879846 6.795543 4.132815 11.228176 6.761065 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503809 1.499649 2.477763 17 C 7.054204 4.644526 4.772233 3.903888 4.682927 18 C 6.703041 4.263521 4.238388 3.656513 4.326016 19 C 10.730329 8.835915 8.881149 8.881425 9.192141 20 C 7.544414 5.242674 5.249810 4.912715 5.438199 21 C 8.531377 6.310009 6.508879 6.131036 6.725130 22 C 9.485464 7.381146 7.567846 7.321312 7.829421 23 C 9.563957 7.548592 7.585015 7.508318 7.869337 24 C 8.698276 6.686711 6.541359 6.558239 6.809082 25 C 7.652484 5.486546 5.287168 5.200074 5.508884 26 C 3.289674 2.527683 1.516853 2.516191 3.004264 27 C 4.022772 3.635859 2.525835 3.555049 3.567977 28 C 4.603277 4.771020 3.793505 4.696189 4.572092 29 C 4.614919 5.106160 4.334264 5.072574 5.081131 30 C 3.982033 4.384010 3.832055 4.406800 4.702410 31 C 3.266206 3.081919 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118960 6.635837 7.563608 33 H 1.077243 2.824366 3.702419 4.709090 5.898184 34 H 4.704737 2.636485 1.919517 2.479503 3.009349 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918819 5.584727 5.821978 4.936892 5.688602 37 H 8.707671 6.489565 6.815512 6.306823 7.009117 38 H 10.311807 8.253944 8.534818 8.253652 8.805286 39 H 9.001624 7.130912 6.869953 7.025350 7.144884 40 H 7.109948 4.979788 4.552353 4.566400 4.737620 41 H 4.531354 3.894747 2.722407 3.780364 3.654288 42 H 5.438303 6.153163 5.413616 6.115860 6.037382 43 H 4.437370 5.042177 4.676267 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134552 45 H 3.272435 1.087350 2.157230 2.846472 4.213122 46 H 6.183691 4.175039 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598181 5.684325 0.000000 20 C 3.586476 2.530804 1.466030 4.218369 0.000000 21 C 4.714139 3.015030 2.496364 3.708428 1.398899 22 C 5.964676 4.392365 3.763906 2.446756 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192011 5.722773 10.258216 6.734811 27 C 4.828119 7.187917 6.530282 10.534343 7.363082 28 C 6.071576 8.466912 7.874891 11.877219 8.739282 29 C 6.522923 8.911651 8.507854 12.898835 9.517898 30 C 5.829169 8.135096 7.910537 12.682273 9.047105 31 C 4.500106 6.782040 6.560217 11.426407 7.714700 32 H 7.059240 8.501434 7.732769 10.104708 8.038731 33 H 5.474126 7.182619 7.017604 11.440354 8.010745 34 H 2.470341 4.214165 3.203516 7.088260 3.802764 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825387 2.718474 2.721970 4.570560 2.155810 38 H 6.851477 5.050243 4.634620 2.667539 3.396652 39 H 6.157534 5.876056 4.619404 2.667717 3.397226 40 H 3.756321 4.032653 2.677035 4.580277 2.144399 41 H 4.847959 7.102642 6.268700 9.801426 6.920526 42 H 7.580116 9.971413 9.579862 13.921153 10.586352 43 H 6.474605 8.684665 8.601619 13.555054 9.808998 44 H 3.044609 4.662556 4.599590 9.535368 5.743999 45 H 2.631779 3.929876 3.455213 7.854297 4.314527 46 H 2.745160 4.782385 4.140483 8.473157 5.014416 47 H 2.699091 4.526490 4.395809 9.382261 5.560888 48 H 3.427878 5.713609 5.374977 10.150576 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015545 9.053879 8.999571 7.885030 6.674431 27 C 8.706664 9.618997 9.369393 8.139041 7.046755 28 C 10.083651 11.000481 10.732940 9.484245 8.412848 29 C 10.820412 11.833994 11.694235 10.505095 9.356405 30 C 10.279641 11.387078 11.407664 10.316495 9.085666 31 C 8.923653 10.050478 10.126483 9.084954 7.825979 32 H 8.966076 9.529752 9.243966 8.345817 7.704994 33 H 8.978201 10.028529 10.214689 9.380323 8.252574 34 H 5.149262 6.027640 5.844143 4.703365 3.517857 35 H 6.802474 8.064206 8.377841 7.511493 6.139663 36 H 2.909831 4.235135 5.267315 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286441 9.087114 8.705380 7.418609 6.423746 42 H 11.894972 12.899893 12.734369 11.525822 10.396847 43 H 10.990517 12.148165 12.253517 11.212309 9.951644 44 H 6.707974 7.877699 8.206611 7.445456 6.197628 45 H 5.310519 6.356016 6.568102 5.796616 4.630848 46 H 6.362732 7.338474 7.212659 6.061773 4.842064 47 H 6.749215 7.894681 8.044774 7.085193 5.784612 48 H 7.780702 8.868338 8.852773 7.736765 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138605 5.137609 5.712816 6.259545 6.255119 33 H 3.393940 4.307558 4.737211 4.448567 3.558036 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938219 4.876683 4.949828 4.038914 36 H 7.234997 8.256598 9.528861 9.938521 9.113535 37 H 8.326275 9.154276 10.513632 11.135782 10.472815 38 H 10.034513 10.646460 12.028852 12.830305 12.335250 39 H 8.101009 8.172761 9.469650 10.584637 10.536081 40 H 5.845597 6.097636 7.445844 8.444682 8.270153 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360045 3.611731 4.716622 5.485259 5.324353 47 H 3.995952 4.611065 5.522612 5.912996 5.448144 48 H 2.664145 3.038878 3.795289 4.214914 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717548 0.000000 33 H 2.932060 4.152755 0.000000 34 H 4.416203 5.388314 5.246278 0.000000 35 H 2.804264 7.004575 4.399250 3.488746 0.000000 36 H 7.763674 9.348867 8.016683 5.250541 5.199776 37 H 9.098740 9.414965 9.050803 5.696829 6.828834 38 H 10.984103 10.351127 10.832924 7.057657 8.936630 39 H 9.377298 8.350008 9.752780 4.963885 8.038058 40 H 7.067223 7.169642 7.724617 2.690957 5.585010 41 H 3.358322 5.064619 5.006847 3.154355 4.414024 42 H 3.376736 6.943118 5.222336 6.904331 5.947165 43 H 2.129381 6.933832 3.785096 6.532442 4.530475 44 H 2.971968 5.153379 2.541280 3.533717 2.451192 45 H 4.130997 4.682293 3.705186 2.395447 3.255571 46 H 4.353283 7.438487 6.391997 2.552903 3.054031 47 H 4.500953 8.579676 6.691649 3.837276 2.508572 48 H 3.199574 7.595243 5.774957 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263602 0.000000 38 H 4.686188 2.449340 0.000000 39 H 6.304033 4.943502 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466010 0.000000 41 H 8.175897 8.844824 10.138275 7.348358 5.422628 42 H 10.993725 12.213786 13.900977 11.566652 9.466203 43 H 9.610346 11.099128 13.062659 11.485648 9.182378 44 H 5.522572 6.719501 8.685149 7.983032 5.777101 45 H 4.826500 5.503201 7.206623 6.318383 4.272136 46 H 5.800002 6.802139 8.358525 6.287382 3.970898 47 H 5.429660 6.936600 8.818333 7.499834 5.133175 48 H 6.718195 8.072399 9.857022 7.990558 5.625163 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371501 6.436924 6.187933 4.651637 4.331921 47 H 4.720203 6.816436 6.074745 4.766713 4.906410 48 H 3.315794 5.104007 4.705295 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497595228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099074185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000009 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1485. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000005720 0.000002200 2 9 0.000002902 0.000004285 0.000002014 3 9 -0.000002747 -0.000002434 -0.000001273 4 8 -0.000001068 -0.000001340 -0.000000656 5 7 0.000004713 -0.000001407 0.000000164 6 7 0.000004468 -0.000003631 -0.000000878 7 7 0.000007583 -0.000003024 -0.000000339 8 7 -0.000001525 0.000001277 0.000000278 9 7 -0.000003586 -0.000007521 -0.000003276 10 6 0.000006281 -0.000004708 -0.000001059 11 6 0.000006408 -0.000001072 0.000000437 12 6 0.000003203 0.000000648 0.000000613 13 6 0.000000209 0.000000868 0.000000338 14 6 -0.000001129 0.000003183 0.000001086 15 6 -0.000004066 0.000003372 0.000000793 16 6 -0.000000838 0.000003158 0.000001176 17 6 -0.000000251 0.000004064 0.000001572 18 6 -0.000001070 0.000001736 0.000000426 19 6 -0.000003430 -0.000005749 -0.000002876 20 6 -0.000001631 -0.000000236 -0.000000336 21 6 -0.000000835 -0.000000051 -0.000000019 22 6 -0.000001227 -0.000001946 -0.000000903 23 6 -0.000002665 -0.000004013 -0.000001816 24 6 -0.000003472 -0.000004251 -0.000001914 25 6 -0.000002872 -0.000002394 -0.000001263 26 6 0.000000109 0.000000851 0.000000369 27 6 -0.000001312 -0.000000839 -0.000000462 28 6 -0.000001379 -0.000000707 -0.000000512 29 6 -0.000000075 0.000001008 0.000000409 30 6 0.000001359 0.000002731 0.000001252 31 6 0.000001526 0.000002574 0.000001178 32 1 0.000006599 -0.000006712 -0.000001781 33 1 0.000006839 0.000000913 0.000001146 34 1 -0.000001329 -0.000001198 -0.000000617 35 1 -0.000000104 0.000004756 0.000001832 36 1 0.000000108 0.000004864 0.000001917 37 1 0.000000144 0.000001601 0.000000630 38 1 -0.000000784 -0.000001683 -0.000000801 39 1 -0.000004483 -0.000005856 -0.000002806 40 1 -0.000003540 -0.000002536 -0.000001410 41 1 -0.000002286 -0.000002285 -0.000001147 42 1 -0.000000189 0.000001044 0.000000390 43 1 0.000002420 0.000004167 0.000001893 44 1 0.000004136 0.000002346 0.000001423 45 1 0.000003132 0.000000091 0.000000350 46 1 -0.000005079 0.000001774 0.000000066 47 1 -0.000005010 0.000005061 0.000001343 48 1 -0.000004255 0.000003503 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007583 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= 2.27D-12 DEPred=-1.02D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00229 0.00288 0.00355 0.00697 Eigenvalues --- 0.00844 0.01138 0.01371 0.01692 0.01745 Eigenvalues --- 0.01823 0.01891 0.01967 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02241 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02319 0.02330 0.02544 Eigenvalues --- 0.02611 0.02687 0.03832 0.04545 0.04741 Eigenvalues --- 0.04856 0.04988 0.05382 0.05454 0.05600 Eigenvalues --- 0.05697 0.05952 0.05989 0.06550 0.06974 Eigenvalues --- 0.07573 0.08268 0.08491 0.09618 0.12754 Eigenvalues --- 0.14811 0.15503 0.15813 0.15898 0.15983 Eigenvalues --- 0.15993 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16021 0.16084 0.16162 0.16506 0.17168 Eigenvalues --- 0.19193 0.19529 0.20840 0.22056 0.22238 Eigenvalues --- 0.22803 0.22906 0.23111 0.23669 0.24063 Eigenvalues --- 0.24290 0.24666 0.24969 0.25002 0.25118 Eigenvalues --- 0.25279 0.25758 0.26001 0.26387 0.26520 Eigenvalues --- 0.29530 0.30001 0.30520 0.31256 0.32538 Eigenvalues --- 0.33736 0.34205 0.34816 0.34940 0.34996 Eigenvalues --- 0.35054 0.35122 0.35360 0.35843 0.35949 Eigenvalues --- 0.35991 0.36007 0.36037 0.36079 0.36183 Eigenvalues --- 0.36428 0.36490 0.36643 0.37256 0.38530 Eigenvalues --- 0.39194 0.40332 0.41344 0.42481 0.42930 Eigenvalues --- 0.43174 0.43762 0.46086 0.46227 0.46855 Eigenvalues --- 0.47084 0.47374 0.47627 0.48024 0.48316 Eigenvalues --- 0.48842 0.49492 0.50660 0.52215 0.52843 Eigenvalues --- 0.53535 0.53837 0.54606 0.55836 0.60191 Eigenvalues --- 0.63687 0.67593 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.33654608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00049800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.176329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706996 2 9 0 -1.697904 11.030888 3.033310 3 9 0 2.321187 9.169576 -0.074194 4 8 0 1.177294 8.315297 4.492411 5 7 0 1.079630 11.286692 4.980751 6 7 0 2.365463 11.070329 5.325369 7 7 0 2.158506 13.025113 4.211847 8 7 0 -0.480522 7.326302 6.511774 9 7 0 3.577079 4.015022 12.028556 10 6 0 2.968286 12.140117 4.843975 11 6 0 0.977186 12.448410 4.315615 12 6 0 0.046909 10.313816 5.240872 13 6 0 0.063476 9.133613 4.239532 14 6 0 -1.258146 8.319283 4.395899 15 6 0 -1.262541 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170524 7.374875 8.072312 18 6 0 -0.877208 7.027842 7.795479 19 6 0 2.820744 4.525157 11.313042 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209388 6.270677 10.078580 22 6 0 0.686353 5.659774 10.934055 23 6 0 1.889813 5.153196 10.432538 24 6 0 2.181385 5.264874 9.070367 25 6 0 1.275717 5.875519 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171552 1.995045 28 6 0 1.317745 9.627877 0.693663 29 6 0 0.424141 10.533349 0.153397 30 6 0 -0.604218 11.000352 0.960186 31 6 0 -0.697885 10.542418 2.259050 32 1 0 4.028991 12.289463 4.960064 33 1 0 0.037390 12.824336 3.946947 34 1 0 0.991751 7.853996 5.328313 35 1 0 -2.085140 8.975116 4.125328 36 1 0 -2.727349 7.232256 8.982045 37 1 0 -1.127609 6.672418 10.482503 38 1 0 0.464461 5.577840 11.987987 39 1 0 3.110703 4.872372 8.683960 40 1 0 1.494922 5.956751 7.169171 41 1 0 1.937661 8.464638 2.381738 42 1 0 0.534642 10.864778 -0.868139 43 1 0 -1.328740 11.713584 0.596325 44 1 0 -0.907560 10.831534 5.209474 45 1 0 0.199147 9.921062 6.243318 46 1 0 -0.412140 6.452173 3.721681 47 1 0 -2.178086 6.518171 3.627620 48 1 0 -1.197701 7.387436 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401860 5.619262 3.012840 0.000000 6 N 6.202016 4.665408 5.724517 3.113802 1.348681 7 N 7.487689 4.498642 5.767302 4.819114 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523582 9 N 9.328367 12.568304 13.214509 9.002489 10.430053 10 C 7.364412 5.126619 5.781975 4.237983 2.077032 11 C 6.296986 3.287822 5.641587 4.141729 1.342568 12 C 3.966837 2.903772 5.893348 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991133 5.463720 2.909593 5.033113 16 C 1.731160 4.206427 7.104368 2.955923 4.301197 17 C 1.711866 6.243504 9.474280 4.990788 5.951769 18 C 2.538383 6.275044 8.760623 4.097411 5.467148 19 C 8.171579 11.458476 12.308101 7.974152 9.425908 20 C 3.975438 7.546970 9.488402 4.770951 6.242645 21 C 4.688189 8.631983 10.857544 6.108080 7.267038 22 C 6.059615 9.846589 11.669316 6.984812 8.201140 23 C 6.749029 10.107796 11.256501 6.766954 8.246099 24 C 6.283988 9.205534 9.944307 5.592044 7.362141 25 C 4.971898 7.896536 8.988364 4.458816 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021577 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833865 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283912 6.172010 6.163931 4.913743 3.115238 33 H 6.208888 2.657523 5.894283 4.682771 2.125879 34 H 4.138689 4.753306 5.717100 0.972602 3.451365 35 H 2.844897 2.359800 6.090117 3.348669 4.011347 36 H 2.442362 7.132798 10.547815 6.047811 6.851415 37 H 4.410463 8.649391 11.383051 6.625166 7.512170 38 H 6.753030 10.705036 12.721801 8.011582 9.059292 39 H 7.106786 9.642606 9.787469 5.758548 7.680007 40 H 4.915182 7.283292 7.966887 3.581713 5.776670 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269941 2.557587 4.499282 5.745263 5.020525 44 H 3.696811 2.323806 6.411245 3.345481 2.051440 45 H 3.624957 3.890329 6.706619 2.569227 2.057734 46 H 4.223788 4.805380 5.409624 2.567402 5.213752 47 H 3.538337 4.576942 6.401316 3.903344 5.931481 48 H 4.648443 3.724840 4.678729 3.271873 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688092 0.000000 9 N 9.807043 12.012287 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863057 0.000000 11 C 2.201369 1.318663 5.760557 11.720535 2.082952 12 C 2.440316 3.587320 3.289166 9.910074 3.468046 13 C 3.198289 4.419693 2.953877 9.960636 4.224019 14 C 4.643566 5.818266 2.463258 10.008173 5.715091 15 C 5.691022 6.889049 3.133079 10.287437 6.726708 16 C 4.971809 6.463476 1.301537 8.865643 6.189131 17 C 6.463532 8.097461 2.300814 7.744381 7.716026 18 C 5.740911 7.617430 1.376349 6.843734 7.045179 19 C 8.882499 11.095710 6.465056 1.159414 9.992908 20 C 6.220556 8.289056 2.455743 5.377781 7.515886 21 C 7.229076 9.254614 3.729607 4.819514 8.482277 22 C 7.971880 10.079857 4.867800 3.501348 9.181020 23 C 7.830829 10.036746 5.070825 2.586423 9.011781 24 C 6.911020 9.155711 4.228668 3.501567 8.108673 25 C 6.047401 8.245424 2.849237 4.820622 7.316364 26 C 3.621264 4.165705 4.409947 11.310340 4.258540 27 C 4.000675 4.543390 5.167414 11.524348 4.469962 28 C 4.962971 4.962430 6.510103 12.848678 5.124522 29 C 5.550349 5.068326 7.178616 13.908595 5.572782 30 C 5.280030 4.722880 6.658384 13.739974 5.398672 31 C 4.366360 4.258657 5.336320 12.503018 4.761858 32 H 2.094531 2.144697 6.883057 10.891931 1.077440 33 H 3.224362 2.147002 6.088920 12.467791 3.140536 34 H 3.497411 5.417403 1.961283 8.143397 4.744692 35 H 5.063387 5.866728 3.314893 10.914407 6.005897 36 H 7.351110 8.954527 3.340556 7.705689 8.582014 37 H 7.624907 9.511909 4.075901 5.620154 8.858052 38 H 8.841477 10.899542 5.825720 3.483165 10.018459 39 H 7.088736 9.347387 4.861796 3.484090 8.221063 40 H 5.505099 7.690763 2.492031 5.631990 6.768408 41 H 3.954441 4.918944 4.919412 10.749320 4.542461 42 H 6.461709 5.754149 8.247089 14.916445 6.338561 43 H 6.035293 5.191627 7.413518 14.629792 6.057136 44 H 3.283768 3.899719 3.763641 10.633753 4.107087 45 H 2.618467 4.195365 2.695700 8.930886 3.814511 46 H 5.622655 7.074745 2.924619 9.531932 6.711150 47 H 6.651942 7.841406 3.442840 10.486343 7.718221 48 H 5.879870 6.795542 4.132801 11.228142 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644506 4.772223 3.903889 4.682938 18 C 6.703043 4.263524 4.238386 3.656512 4.326010 19 C 10.730361 8.835949 8.881156 8.881419 9.192110 20 C 7.544425 5.242689 5.249811 4.912712 5.438183 21 C 8.531361 6.309999 6.508866 6.131031 6.725124 22 C 9.485458 7.381147 7.567837 7.321307 7.829409 23 C 9.563984 7.548622 7.585021 7.508313 7.869310 24 C 8.698331 6.686766 6.541379 6.558235 6.809044 25 C 7.652535 5.486600 5.287189 5.200071 5.508849 26 C 3.289658 2.527684 1.516852 2.516192 3.004263 27 C 4.022742 3.635860 2.525835 3.555050 3.567977 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072574 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702394 4.709084 5.898164 34 H 4.704721 2.636491 1.919519 2.479500 3.009344 35 H 4.634417 2.753578 2.157480 1.089607 2.153863 36 H 7.918801 5.584701 5.821966 4.936893 5.688616 37 H 8.707626 6.489527 6.815485 6.306817 7.009123 38 H 10.311785 8.253931 8.534803 8.253646 8.805279 39 H 9.001704 7.130989 6.869985 7.025347 7.144836 40 H 7.110025 4.979869 4.552391 4.566397 4.737569 41 H 4.531317 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437384 5.042180 4.676268 5.095393 5.453635 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183675 4.175040 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426415 7.714704 32 H 7.059222 8.501367 7.732724 10.104684 8.038689 33 H 5.474133 7.182627 7.017623 11.440402 8.010773 34 H 2.470336 4.214151 3.203506 7.088257 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144398 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044620 4.662553 4.599610 9.535417 5.744031 45 H 2.631765 3.929838 3.455209 7.854341 4.314544 46 H 2.745159 4.782393 4.140473 8.473116 5.014394 47 H 2.699092 4.526509 4.395804 9.382223 5.560871 48 H 3.427878 5.713618 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618976 9.369382 8.139041 7.046758 28 C 10.083631 11.000460 10.732927 9.484242 8.412847 29 C 10.820397 11.833979 11.694228 10.505099 9.356410 30 C 10.279632 11.387072 11.407667 10.316508 9.085678 31 C 8.923646 10.050474 10.126490 9.084972 7.825997 32 H 8.965983 9.529667 9.243936 8.345842 7.705017 33 H 8.978211 10.028548 10.214732 9.380385 8.252630 34 H 5.149241 6.027622 5.844138 4.703378 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705361 7.418602 6.423743 42 H 11.894957 12.899878 12.734361 11.525823 10.396849 43 H 10.990512 12.148163 12.253524 11.212325 9.951660 44 H 6.707984 7.877720 8.206656 7.445521 6.197690 45 H 5.310505 6.356018 6.568141 5.796686 4.630917 46 H 6.362721 7.338454 7.212622 6.061723 4.842017 47 H 6.749216 7.894671 8.044741 7.085142 5.784564 48 H 7.780695 8.868324 8.852745 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137659 5.712887 6.259627 6.255194 33 H 3.393894 4.307495 4.737143 4.448508 3.557994 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326250 9.154247 10.513605 11.135759 10.472796 38 H 10.034496 10.646433 12.028826 12.830285 12.335238 39 H 8.101032 8.172770 9.469655 10.584648 10.536102 40 H 5.845624 6.097652 7.445855 8.444697 8.270175 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237009 4.263445 45 H 3.443756 4.433338 5.668853 6.124757 5.451765 46 H 3.360044 3.611730 4.716619 5.485255 5.324348 47 H 3.995951 4.611065 5.522610 5.912991 5.448139 48 H 2.664144 3.038878 3.795286 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388302 5.246260 0.000000 35 H 2.804266 7.004590 4.399255 3.488745 0.000000 36 H 7.763669 9.348786 8.016691 5.250526 5.199778 37 H 9.098722 9.414831 9.050790 5.696796 6.828833 38 H 10.984093 10.351012 10.832932 7.057633 8.936630 39 H 9.377325 8.350082 9.752859 4.963911 8.038060 40 H 7.067250 7.169720 7.724690 2.691000 5.585011 41 H 3.358322 5.064654 5.006783 3.154351 4.414026 42 H 3.376736 6.943209 5.222277 6.904329 5.947166 43 H 2.129381 6.933912 3.785069 6.532442 4.530476 44 H 2.971962 5.153377 2.541292 3.533728 2.451195 45 H 4.130997 4.682282 3.705196 2.395457 3.255559 46 H 4.353280 7.438494 6.391970 2.552897 3.054031 47 H 4.500949 8.579687 6.691638 3.837271 2.508572 48 H 3.199569 7.595270 5.774927 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844791 10.138242 7.348360 5.422640 42 H 10.993722 12.213763 13.900957 11.566659 9.466214 43 H 9.610344 11.099113 13.062652 11.485672 9.182401 44 H 5.522564 6.719486 8.685158 7.983113 5.777182 45 H 4.826457 5.503150 7.206608 6.318478 4.272236 46 H 5.800013 6.802140 8.358510 6.287320 3.970833 47 H 5.429684 6.936621 8.818334 7.499767 5.133104 48 H 6.718208 8.072402 9.857013 7.990511 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187929 4.651642 4.331918 47 H 4.720204 6.816431 6.074740 4.766718 4.906402 48 H 3.315796 5.104001 4.705289 4.427658 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496297264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097776287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000010 0.000017 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1098 588. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000136 0.000005665 0.000002180 2 9 0.000002951 0.000004282 0.000001961 3 9 -0.000002688 -0.000002460 -0.000001323 4 8 -0.000000992 -0.000001284 -0.000000730 5 7 0.000005041 -0.000001114 0.000000001 6 7 0.000004558 -0.000003816 -0.000000922 7 7 0.000007356 -0.000002992 -0.000000322 8 7 -0.000001487 0.000001282 0.000000319 9 7 -0.000003616 -0.000007477 -0.000003305 10 6 0.000006208 -0.000004791 -0.000001010 11 6 0.000006286 -0.000001071 0.000000511 12 6 0.000003147 0.000000601 0.000000645 13 6 0.000000187 0.000000642 0.000000276 14 6 -0.000001081 0.000003292 0.000001122 15 6 -0.000004101 0.000003381 0.000000800 16 6 -0.000000955 0.000003199 0.000001129 17 6 -0.000000281 0.000004014 0.000001500 18 6 -0.000001054 0.000001719 0.000000592 19 6 -0.000003279 -0.000005864 -0.000002717 20 6 -0.000001631 -0.000000243 -0.000000303 21 6 -0.000000895 -0.000000030 -0.000000100 22 6 -0.000001408 -0.000001882 -0.000000885 23 6 -0.000002619 -0.000004028 -0.000001869 24 6 -0.000003402 -0.000004233 -0.000002020 25 6 -0.000002919 -0.000002338 -0.000001282 26 6 0.000000177 0.000000890 0.000000328 27 6 -0.000001303 -0.000000860 -0.000000435 28 6 -0.000001388 -0.000000759 -0.000000364 29 6 -0.000000052 0.000001038 0.000000331 30 6 0.000001317 0.000002774 0.000001277 31 6 0.000001400 0.000002641 0.000001239 32 1 0.000006629 -0.000006718 -0.000001806 33 1 0.000006913 0.000000918 0.000001194 34 1 -0.000001367 -0.000001242 -0.000000546 35 1 -0.000000106 0.000004773 0.000001824 36 1 0.000000112 0.000004905 0.000001897 37 1 0.000000169 0.000001537 0.000000625 38 1 -0.000000804 -0.000001704 -0.000000747 39 1 -0.000004453 -0.000005841 -0.000002813 40 1 -0.000003505 -0.000002533 -0.000001401 41 1 -0.000002324 -0.000002268 -0.000001185 42 1 -0.000000196 0.000001062 0.000000360 43 1 0.000002435 0.000004163 0.000001894 44 1 0.000004084 0.000002338 0.000001387 45 1 0.000003118 0.000000104 0.000000430 46 1 -0.000005048 0.000001767 0.000000076 47 1 -0.000005001 0.000005053 0.000001342 48 1 -0.000004269 0.000003508 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002802 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 0.000000035 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= 2.46D-11 DEPred=-2.18D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00234 0.00311 0.00357 0.00699 Eigenvalues --- 0.00844 0.01141 0.01379 0.01693 0.01749 Eigenvalues --- 0.01829 0.01897 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02305 0.02312 0.02319 0.02329 0.02558 Eigenvalues --- 0.02612 0.02690 0.03858 0.04545 0.04744 Eigenvalues --- 0.04858 0.04993 0.05387 0.05456 0.05599 Eigenvalues --- 0.05697 0.05964 0.05997 0.06556 0.07053 Eigenvalues --- 0.07576 0.08322 0.08522 0.09615 0.12766 Eigenvalues --- 0.14852 0.15553 0.15851 0.15897 0.15983 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16025 0.16087 0.16162 0.16534 0.17179 Eigenvalues --- 0.19214 0.19530 0.20806 0.22056 0.22243 Eigenvalues --- 0.22846 0.22918 0.23118 0.23675 0.24059 Eigenvalues --- 0.24283 0.24672 0.24965 0.25004 0.25121 Eigenvalues --- 0.25273 0.25765 0.26010 0.26438 0.26522 Eigenvalues --- 0.29598 0.29994 0.30532 0.31288 0.32556 Eigenvalues --- 0.33762 0.34164 0.34831 0.34949 0.34996 Eigenvalues --- 0.35061 0.35123 0.35363 0.35845 0.35950 Eigenvalues --- 0.35990 0.36002 0.36036 0.36082 0.36192 Eigenvalues --- 0.36429 0.36491 0.36655 0.37242 0.38513 Eigenvalues --- 0.39205 0.40331 0.41435 0.42449 0.42936 Eigenvalues --- 0.43194 0.43758 0.46086 0.46226 0.46871 Eigenvalues --- 0.47070 0.47362 0.47630 0.48024 0.48330 Eigenvalues --- 0.48843 0.49501 0.50678 0.52245 0.52810 Eigenvalues --- 0.53577 0.53869 0.54614 0.55834 0.60200 Eigenvalues --- 0.63694 0.67501 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.64335240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51457 0.48543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 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-0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 -0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.555206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103201 6.706990 2 9 0 -1.697893 11.030897 3.033322 3 9 0 2.321177 9.169572 -0.074202 4 8 0 1.177292 8.315283 4.492404 5 7 0 1.079641 11.286684 4.980746 6 7 0 2.365480 11.070312 5.325336 7 7 0 2.158507 13.025112 4.211844 8 7 0 -0.480522 7.326305 6.511776 9 7 0 3.577082 4.015046 12.028570 10 6 0 2.968297 12.140106 4.843945 11 6 0 0.977187 12.448411 4.315627 12 6 0 0.046922 10.313808 5.240875 13 6 0 0.063479 9.133607 4.239532 14 6 0 -1.258148 8.319286 4.395900 15 6 0 -1.262553 7.089615 3.487105 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170532 7.374859 8.072306 18 6 0 -0.877212 7.027836 7.795478 19 6 0 2.820745 4.525175 11.313054 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209405 6.270653 10.078577 22 6 0 0.686337 5.659756 10.934054 23 6 0 1.889813 5.153207 10.432546 24 6 0 2.181399 5.264908 9.070380 25 6 0 1.275729 5.875547 8.223217 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221348 9.171547 1.995041 28 6 0 1.317740 9.627876 0.693660 29 6 0 0.424140 10.533356 0.153400 30 6 0 -0.604213 11.000363 0.960194 31 6 0 -0.697880 10.542424 2.259057 32 1 0 4.029005 12.289446 4.960015 33 1 0 0.037385 12.824345 3.946984 34 1 0 0.991750 7.853985 5.328307 35 1 0 -2.085138 8.975124 4.125333 36 1 0 -2.727360 7.232234 8.982036 37 1 0 -1.127639 6.672370 10.482494 38 1 0 0.464434 5.577805 11.987983 39 1 0 3.110729 4.872429 8.683979 40 1 0 1.494946 5.956796 7.169184 41 1 0 1.937653 8.464626 2.381729 42 1 0 0.534640 10.864789 -0.868134 43 1 0 -1.328732 11.713601 0.596338 44 1 0 -0.907546 10.831527 5.209486 45 1 0 0.199168 9.921052 6.243318 46 1 0 -0.412154 6.452172 3.721673 47 1 0 -2.178100 6.518180 3.627620 48 1 0 -1.197716 7.387444 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382628 3.401850 5.619259 3.012845 0.000000 6 N 6.202043 4.665392 5.724489 3.113800 1.348681 7 N 7.487704 4.498626 5.767308 4.819127 2.185702 8 N 2.551100 5.225480 7.390687 2.793616 4.523579 9 N 9.328367 12.568294 13.214519 9.002490 10.430041 10 C 7.364435 5.126600 5.781954 4.237989 2.077032 11 C 6.296997 3.287812 5.641604 4.141743 1.342568 12 C 3.966853 2.903771 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752966 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243506 9.474283 4.990794 5.951785 18 C 2.538383 6.275041 8.760627 4.097414 5.467154 19 C 8.171580 11.458467 12.308110 7.974153 9.425898 20 C 3.975438 7.546965 9.488408 4.770954 6.242646 21 C 4.688188 8.631984 10.857555 6.108091 7.267055 22 C 6.059615 9.846588 11.669328 6.984821 8.201152 23 C 6.749029 10.107788 11.256509 6.766956 8.246092 24 C 6.283989 9.205521 9.944311 5.592037 7.362117 25 C 4.971899 7.896523 8.988366 4.458808 6.311298 26 C 5.204128 2.363726 3.615442 2.349641 2.869864 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740953 3.611719 2.347437 4.930927 4.929549 30 C 6.833869 2.344125 3.602732 4.781205 4.368316 31 C 5.531246 1.355772 4.055061 3.669369 3.334831 32 H 8.283939 6.171989 6.163897 4.913746 3.115238 33 H 6.208890 2.657522 5.894319 4.682789 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132801 10.547817 6.047818 6.851434 37 H 4.410462 8.649399 11.383065 6.625183 7.512204 38 H 6.753029 10.705038 12.721815 8.011595 9.059313 39 H 7.106788 9.642588 9.787469 5.758534 7.679968 40 H 4.915185 7.283274 7.966883 3.581692 5.776629 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889348 43 H 7.269945 2.557587 4.499282 5.745263 5.020513 44 H 3.696823 2.323809 6.411248 3.345481 2.051440 45 H 3.624983 3.890330 6.706616 2.569226 2.057735 46 H 4.223779 4.805380 5.409623 2.567401 5.213753 47 H 3.538319 4.576943 6.401317 3.903343 5.931481 48 H 4.648432 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688092 0.000000 9 N 9.807044 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863059 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289159 9.910058 3.468047 13 C 3.198282 4.419697 2.953874 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008175 5.715089 15 C 5.691016 6.889051 3.133086 10.287452 6.726705 16 C 4.971817 6.463479 1.301537 8.865644 6.189138 17 C 6.463562 8.097475 2.300814 7.744381 7.716052 18 C 5.740930 7.617437 1.376349 6.843735 7.045196 19 C 8.882503 11.095705 6.465057 1.159414 9.992913 20 C 6.220571 8.289059 2.455743 5.377781 7.515900 21 C 7.229113 9.254636 3.729608 4.819514 8.482314 22 C 7.971911 10.079874 4.867801 3.501348 9.181052 23 C 7.830836 10.036743 5.070826 2.586423 9.011789 24 C 6.911003 9.155690 4.228669 3.501567 8.108657 25 C 6.047385 8.245405 2.849237 4.820622 7.316349 26 C 3.621244 4.165705 4.409946 11.310338 4.258526 27 C 4.000652 4.543396 5.167415 11.524352 4.469947 28 C 4.962943 4.962431 6.510104 12.848684 5.124500 29 C 5.550319 5.068318 7.178617 13.908597 5.572754 30 C 5.280003 4.722866 6.658383 13.739971 5.398644 31 C 4.366338 4.258646 5.336318 12.503014 4.761836 32 H 2.094531 2.144697 6.883064 10.891943 1.077440 33 H 3.224362 2.147002 6.088911 12.467768 3.140536 34 H 3.497414 5.417413 1.961283 8.143397 4.744700 35 H 5.063381 5.866721 3.314892 10.914407 6.005891 36 H 7.351145 8.954545 3.340556 7.705690 8.582046 37 H 7.624963 9.511947 4.075903 5.620153 8.858107 38 H 8.841521 10.899569 5.825722 3.483165 10.018503 39 H 7.088698 9.347350 4.861796 3.484090 8.221026 40 H 5.505058 7.690726 2.492031 5.631990 6.768369 41 H 3.954423 4.918956 4.919415 10.749327 4.542454 42 H 6.461678 5.754140 8.247090 14.916448 6.338530 43 H 6.035266 5.191607 7.413517 14.629787 6.057105 44 H 3.283770 3.899716 3.763627 10.633730 4.107086 45 H 2.618473 4.195365 2.695693 8.930865 3.814515 46 H 5.622651 7.074751 2.924630 9.531953 6.711149 47 H 6.651938 7.841406 3.442847 10.486361 7.718219 48 H 5.879859 6.795544 4.132808 11.228158 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054197 4.644516 4.772228 3.903888 4.682933 18 C 6.703043 4.263524 4.238387 3.656512 4.326013 19 C 10.730347 8.835934 8.881153 8.881422 9.192124 20 C 7.544421 5.242683 5.249811 4.912713 5.438190 21 C 8.531371 6.310006 6.508873 6.131034 6.725127 22 C 9.485463 7.381148 7.567842 7.321310 7.829414 23 C 9.563973 7.548609 7.585018 7.508315 7.869322 24 C 8.698305 6.686741 6.541370 6.558237 6.809062 25 C 7.652511 5.486574 5.287179 5.200072 5.508865 26 C 3.289666 2.527683 1.516852 2.516191 3.004263 27 C 4.022757 3.635860 2.525835 3.555050 3.567977 28 C 4.603264 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118966 6.635841 7.563616 33 H 1.077243 2.824366 3.702406 4.709086 5.898174 34 H 4.704730 2.636489 1.919518 2.479501 3.009346 35 H 4.634412 2.753578 2.157479 1.089607 2.153862 36 H 7.918809 5.584714 5.821972 4.936893 5.688609 37 H 8.707651 6.489548 6.815499 6.306820 7.009120 38 H 10.311798 8.253940 8.534811 8.253649 8.805282 39 H 9.001666 7.130953 6.869969 7.025348 7.144858 40 H 7.109988 4.979830 4.552372 4.566398 4.737593 41 H 4.531335 3.894747 2.722406 3.780365 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437378 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213119 46 H 6.183682 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828118 7.187913 6.530278 10.534335 7.363076 28 C 6.071575 8.466909 7.874887 11.877210 8.739276 29 C 6.522922 8.911649 8.507852 12.898830 9.517895 30 C 5.829169 8.135095 7.910537 12.682275 9.047106 31 C 4.500106 6.782038 6.560217 11.426411 7.714702 32 H 7.059231 8.501399 7.732746 10.104697 8.038711 33 H 5.474130 7.182624 7.017615 11.440380 8.010761 34 H 2.470338 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677033 4.580277 2.144399 41 H 4.847957 7.102637 6.268694 9.801413 6.920518 42 H 7.580115 9.971411 9.579860 13.921146 10.586348 43 H 6.474606 8.684665 8.601620 13.555059 9.809001 44 H 3.044615 4.662556 4.599602 9.535395 5.744018 45 H 2.631772 3.929857 3.455212 7.854322 4.314538 46 H 2.745160 4.782390 4.140478 8.473135 5.014404 47 H 2.699091 4.526499 4.395805 9.382239 5.560878 48 H 3.427878 5.713613 5.374974 10.150559 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885036 6.674437 27 C 8.706653 9.618985 9.369386 8.139039 7.046755 28 C 10.083640 11.000470 10.732932 9.484242 8.412846 29 C 10.820405 11.833986 11.694231 10.505096 9.356406 30 C 10.279637 11.387075 11.407665 10.316501 9.085671 31 C 8.923651 10.050477 10.126487 9.084963 7.825988 32 H 8.966029 9.529710 9.243952 8.345831 7.705007 33 H 8.978209 10.028541 10.214713 9.380356 8.252604 34 H 5.149251 6.027630 5.844140 4.703371 3.517864 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909835 4.235138 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286426 9.087099 8.705369 7.418603 6.423743 42 H 11.894965 12.899885 12.734364 11.525821 10.396847 43 H 10.990516 12.148165 12.253521 11.212317 9.951652 44 H 6.707982 7.877713 8.206637 7.445491 6.197662 45 H 5.310514 6.356020 6.568124 5.796654 4.630885 46 H 6.362727 7.338464 7.212640 6.061747 4.842040 47 H 6.749213 7.894674 8.044755 7.085165 5.784585 48 H 7.780698 8.868331 8.852759 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138627 5.137636 5.712853 6.259588 6.255159 33 H 3.393916 4.307526 4.737176 4.448537 3.558015 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528857 9.938519 9.113534 37 H 8.326263 9.154261 10.513618 11.135771 10.472807 38 H 10.034505 10.646445 12.028838 12.830295 12.335245 39 H 8.101020 8.172764 9.469650 10.584641 10.536091 40 H 5.845610 6.097642 7.445848 8.444688 8.270163 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716619 5.485255 5.324348 47 H 3.995952 4.611065 5.522611 5.912994 5.448141 48 H 2.664145 3.038879 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717578 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416203 5.388309 5.246270 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763672 9.348825 8.016688 5.250532 5.199777 37 H 9.098732 9.414898 9.050800 5.696812 6.828834 38 H 10.984099 10.351070 10.832931 7.057644 8.936631 39 H 9.377311 8.350047 9.752822 4.963898 8.038059 40 H 7.067236 7.169683 7.724655 2.690978 5.585011 41 H 3.358322 5.064638 5.006814 3.154353 4.414025 42 H 3.376736 6.943166 5.222306 6.904330 5.947166 43 H 2.129381 6.933874 3.785083 6.532442 4.530476 44 H 2.971965 5.153378 2.541286 3.533723 2.451193 45 H 4.130997 4.682287 3.705191 2.395453 3.255564 46 H 4.353280 7.438491 6.391982 2.552900 3.054031 47 H 4.500951 8.579682 6.691643 3.837272 2.508572 48 H 3.199571 7.595259 5.774941 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844806 10.138256 7.348357 5.422632 42 H 10.993724 12.213775 13.900967 11.566653 9.466207 43 H 9.610346 11.099122 13.062657 11.485659 9.182389 44 H 5.522569 6.719497 8.685157 7.983075 5.777144 45 H 4.826477 5.503177 7.206618 6.318434 4.272189 46 H 5.800009 6.802140 8.358517 6.287350 3.970864 47 H 5.429672 6.936609 8.818331 7.499798 5.133137 48 H 6.718202 8.072400 9.857017 7.990534 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478323 7.181639 6.118504 1.767085 0.000000 46 H 3.371500 6.436919 6.187929 4.651639 4.331920 47 H 4.720204 6.816434 6.074743 4.766715 4.906406 48 H 3.315797 5.104004 4.705290 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496557704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098036707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000004 -0.000008 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000127 0.000005698 0.000002271 2 9 0.000002852 0.000004319 0.000002037 3 9 -0.000002762 -0.000002427 -0.000001253 4 8 -0.000001041 -0.000001361 -0.000000663 5 7 0.000004537 -0.000001393 0.000000098 6 7 0.000004852 -0.000003761 -0.000000743 7 7 0.000007495 -0.000003328 -0.000000176 8 7 -0.000001369 0.000001197 0.000000359 9 7 -0.000003606 -0.000007503 -0.000003292 10 6 0.000006122 -0.000004466 -0.000001228 11 6 0.000006630 -0.000000685 0.000000292 12 6 0.000003091 0.000000477 0.000000602 13 6 0.000000274 0.000000769 0.000000389 14 6 -0.000001108 0.000003177 0.000001054 15 6 -0.000004067 0.000003388 0.000000812 16 6 -0.000000986 0.000003218 0.000001077 17 6 -0.000000202 0.000004040 0.000001493 18 6 -0.000001225 0.000001736 0.000000630 19 6 -0.000003330 -0.000005824 -0.000002784 20 6 -0.000001647 -0.000000221 -0.000000318 21 6 -0.000000842 -0.000000029 -0.000000092 22 6 -0.000001321 -0.000001887 -0.000000922 23 6 -0.000002659 -0.000004016 -0.000001804 24 6 -0.000003457 -0.000004252 -0.000001988 25 6 -0.000002910 -0.000002379 -0.000001268 26 6 0.000000111 0.000000877 0.000000409 27 6 -0.000001180 -0.000000892 -0.000000572 28 6 -0.000001434 -0.000000671 -0.000000500 29 6 -0.000000056 0.000000994 0.000000433 30 6 0.000001426 0.000002713 0.000001180 31 6 0.000001432 0.000002679 0.000001101 32 1 0.000006539 -0.000006750 -0.000001773 33 1 0.000006830 0.000000870 0.000001162 34 1 -0.000001347 -0.000001185 -0.000000608 35 1 -0.000000138 0.000004789 0.000001827 36 1 0.000000155 0.000004884 0.000001857 37 1 0.000000168 0.000001597 0.000000629 38 1 -0.000000784 -0.000001680 -0.000000771 39 1 -0.000004464 -0.000005870 -0.000002817 40 1 -0.000003529 -0.000002544 -0.000001420 41 1 -0.000002295 -0.000002280 -0.000001141 42 1 -0.000000198 0.000001041 0.000000414 43 1 0.000002420 0.000004156 0.000001911 44 1 0.000004064 0.000002368 0.000001397 45 1 0.000003155 0.000000070 0.000000444 46 1 -0.000005057 0.000001769 0.000000076 47 1 -0.000005013 0.000005063 0.000001348 48 1 -0.000004253 0.000003516 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000049 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -6.00D-11 DEPred=-1.56D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00234 0.00281 0.00346 0.00698 Eigenvalues --- 0.00843 0.01134 0.01368 0.01692 0.01745 Eigenvalues --- 0.01824 0.01891 0.01967 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02305 0.02312 0.02319 0.02329 0.02547 Eigenvalues --- 0.02610 0.02685 0.03833 0.04544 0.04743 Eigenvalues --- 0.04856 0.04987 0.05384 0.05452 0.05599 Eigenvalues --- 0.05697 0.05942 0.05986 0.06548 0.06968 Eigenvalues --- 0.07573 0.08291 0.08497 0.09612 0.12753 Eigenvalues --- 0.14814 0.15516 0.15822 0.15896 0.15983 Eigenvalues --- 0.15995 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16085 0.16162 0.16524 0.17188 Eigenvalues --- 0.19203 0.19527 0.20785 0.22056 0.22230 Eigenvalues --- 0.22824 0.22900 0.23114 0.23671 0.24062 Eigenvalues --- 0.24283 0.24667 0.24966 0.25004 0.25110 Eigenvalues --- 0.25276 0.25758 0.26007 0.26381 0.26519 Eigenvalues --- 0.29550 0.29994 0.30528 0.31280 0.32542 Eigenvalues --- 0.33739 0.34184 0.34819 0.34943 0.34997 Eigenvalues --- 0.35056 0.35122 0.35359 0.35844 0.35949 Eigenvalues --- 0.35990 0.36002 0.36038 0.36080 0.36184 Eigenvalues --- 0.36429 0.36491 0.36653 0.37244 0.38529 Eigenvalues --- 0.39171 0.40323 0.41390 0.42448 0.42935 Eigenvalues --- 0.43162 0.43797 0.46087 0.46224 0.46890 Eigenvalues --- 0.47093 0.47367 0.47627 0.48021 0.48312 Eigenvalues --- 0.48842 0.49498 0.50665 0.52214 0.52846 Eigenvalues --- 0.53549 0.53847 0.54594 0.55817 0.60188 Eigenvalues --- 0.63651 0.67534 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.50238196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28323904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 -0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.304364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103236 6.707002 2 9 0 -1.697911 11.030877 3.033300 3 9 0 2.321205 9.169585 -0.074184 4 8 0 1.177297 8.315305 4.492418 5 7 0 1.079616 11.286700 4.980752 6 7 0 2.365448 11.070347 5.325380 7 7 0 2.158487 13.025126 4.211850 8 7 0 -0.480521 7.326297 6.511773 9 7 0 3.577073 4.014993 12.028543 10 6 0 2.968267 12.140137 4.843987 11 6 0 0.977169 12.448416 4.315611 12 6 0 0.046899 10.313820 5.240871 13 6 0 0.063477 9.133614 4.239534 14 6 0 -1.258143 8.319279 4.395898 15 6 0 -1.262529 7.089604 3.487110 16 6 0 -1.427917 7.895401 5.824341 17 6 0 -2.170516 7.374894 8.072318 18 6 0 -0.877204 7.027848 7.795481 19 6 0 2.820739 4.525135 11.313033 20 6 0 0.069098 6.385301 8.712481 21 6 0 -0.209367 6.270709 10.078586 22 6 0 0.686372 5.659800 10.934058 23 6 0 1.889810 5.153181 10.432531 24 6 0 2.181364 5.264826 9.070354 25 6 0 1.275698 5.875479 8.223197 26 6 0 0.192785 9.629640 2.811920 27 6 0 1.221362 9.171557 1.995051 28 6 0 1.317757 9.627880 0.693668 29 6 0 0.424149 10.533346 0.153397 30 6 0 -0.604216 11.000344 0.960181 31 6 0 -0.697886 10.542411 2.259045 32 1 0 4.028971 12.289490 4.960083 33 1 0 0.037373 12.824334 3.946936 34 1 0 0.991752 7.854002 5.328318 35 1 0 -2.085139 8.975107 4.125322 36 1 0 -2.727337 7.232283 8.982054 37 1 0 -1.127572 6.672483 10.482515 38 1 0 0.464495 5.577892 11.987995 39 1 0 3.110666 4.872294 8.683939 40 1 0 1.494889 5.956686 7.169155 41 1 0 1.937673 8.464648 2.381748 42 1 0 0.534652 10.864774 -0.868139 43 1 0 -1.328741 11.713571 0.596316 44 1 0 -0.907572 10.831532 5.209467 45 1 0 0.199134 9.921069 6.243318 46 1 0 -0.412126 6.452171 3.721687 47 1 0 -2.178072 6.518160 3.627621 48 1 0 -1.197687 7.387428 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849576 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647014 4.215469 4.784577 0.000000 5 N 5.382589 3.401863 5.619261 3.012840 0.000000 6 N 6.201995 4.665413 5.724521 3.113805 1.348681 7 N 7.487668 4.498645 5.767300 4.819114 2.185702 8 N 2.551100 5.225487 7.390683 2.793616 4.523588 9 N 9.328366 12.568312 13.214500 9.002488 10.430071 10 C 7.364390 5.126623 5.781978 4.237985 2.077032 11 C 6.296966 3.287825 5.641583 4.141729 1.342568 12 C 3.966818 2.903773 5.893347 2.414962 1.442450 13 C 3.993440 2.856062 4.868962 1.405054 2.493536 14 C 2.844652 3.066403 5.789334 2.437355 3.822664 15 C 3.752988 3.991131 5.463724 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955922 4.301194 17 C 1.711866 6.243498 9.474279 4.990782 5.951753 18 C 2.538383 6.275043 8.760621 4.097407 5.467145 19 C 8.171578 11.458484 12.308093 7.974150 9.425925 20 C 3.975438 7.546972 9.488398 4.770948 6.242649 21 C 4.688190 8.631976 10.857532 6.108067 7.267018 22 C 6.059616 9.846585 11.669304 6.984800 8.201128 23 C 6.749028 10.107802 11.256494 6.766952 8.246112 24 C 6.283986 9.205549 9.944308 5.592054 7.362177 25 C 4.971896 7.896550 8.988367 4.458827 6.311356 26 C 5.204118 2.363727 3.615442 2.349641 2.869869 27 C 6.352218 3.613472 2.343372 2.640446 3.661739 28 C 7.503063 4.066513 1.344075 4.021578 4.602987 29 C 7.740949 3.611719 2.347437 4.930927 4.929558 30 C 6.833861 2.344125 3.602732 4.781205 4.368327 31 C 5.531236 1.355772 4.055061 3.669369 3.334842 32 H 8.283890 6.172015 6.163936 4.913746 3.115238 33 H 6.208869 2.657523 5.894275 4.682768 2.125879 34 H 4.138684 4.753307 5.717099 0.972602 3.451368 35 H 2.844896 2.359798 6.090118 3.348670 4.011346 36 H 2.442362 7.132791 10.547813 6.047804 6.851395 37 H 4.410465 8.649375 11.383034 6.625144 7.512128 38 H 6.753032 10.705027 12.721784 8.011566 9.059267 39 H 7.106784 9.642628 9.787475 5.758567 7.680063 40 H 4.915179 7.283315 7.966898 3.581740 5.776730 41 H 6.501267 4.497501 2.583724 2.248423 3.931293 42 H 8.764896 4.498127 2.587625 5.970624 5.889358 43 H 7.269936 2.557587 4.499282 5.745264 5.020527 44 H 3.696791 2.323806 6.411243 3.345481 2.051440 45 H 3.624934 3.890330 6.706619 2.569228 2.057734 46 H 4.223798 4.805379 5.409628 2.567403 5.213752 47 H 3.538356 4.576940 6.401320 3.903345 5.931481 48 H 4.648452 3.724838 4.678734 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688098 0.000000 9 N 9.807061 12.012309 7.606810 0.000000 10 C 1.318932 1.355930 6.152131 10.863078 0.000000 11 C 2.201369 1.318663 5.760563 11.720556 2.082952 12 C 2.440317 3.587320 3.289173 9.910088 3.468047 13 C 3.198291 4.419694 2.953879 9.960638 4.224021 14 C 4.643568 5.818266 2.463257 10.008170 5.715093 15 C 5.691025 6.889050 3.133073 10.287423 6.726711 16 C 4.971806 6.463474 1.301537 8.865642 6.189129 17 C 6.463513 8.097443 2.300814 7.744380 7.716006 18 C 5.740905 7.617426 1.376349 6.843734 7.045174 19 C 8.882515 11.095730 6.465054 1.159414 9.992927 20 C 6.220557 8.289059 2.455742 5.377780 7.515888 21 C 7.229050 9.254591 3.729604 4.819514 8.482251 22 C 7.971862 10.079842 4.867798 3.501348 9.181001 23 C 7.830841 10.036761 5.070823 2.586423 9.011795 24 C 6.911062 9.155754 4.228668 3.501567 8.108717 25 C 6.047441 8.245463 2.849237 4.820622 7.316406 26 C 3.621268 4.165706 4.409948 11.310341 4.258544 27 C 4.000678 4.543390 5.167414 11.524344 4.469965 28 C 4.962975 4.962430 6.510102 12.848674 5.124526 29 C 5.550353 5.068327 7.178616 13.908593 5.572787 30 C 5.280035 4.722882 6.658385 13.739976 5.398677 31 C 4.366365 4.258659 5.336322 12.503022 4.761862 32 H 2.094531 2.144697 6.883062 10.891953 1.077440 33 H 3.224362 2.147002 6.088925 12.467812 3.140536 34 H 3.497417 5.417406 1.961282 8.143396 4.744697 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351086 8.954504 3.340556 7.705688 8.581990 37 H 7.624856 9.511860 4.075897 5.620154 8.857998 38 H 8.841444 10.899511 5.825718 3.483165 10.018423 39 H 7.088803 9.347454 4.861797 3.484089 8.221135 40 H 5.505170 7.690829 2.492033 5.631991 6.768480 41 H 3.954444 4.918942 4.919412 10.749313 4.542463 42 H 6.461714 5.754150 8.247090 14.916441 6.338566 43 H 6.035298 5.191630 7.413520 14.629796 6.057141 44 H 3.283768 3.899719 3.763648 10.633769 4.107086 45 H 2.618466 4.195365 2.695708 8.930904 3.814511 46 H 5.622659 7.074747 2.924611 9.531914 6.711153 47 H 6.651944 7.841407 3.442832 10.486326 7.718224 48 H 5.879874 6.795544 4.132796 11.228127 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529057 0.000000 16 C 5.365691 2.892104 2.503806 1.499649 2.477764 17 C 7.054175 4.644492 4.772217 3.903889 4.682944 18 C 6.703040 4.263521 4.238384 3.656511 4.326009 19 C 10.730379 8.835962 8.881158 8.881417 9.192097 20 C 7.544429 5.242693 5.249811 4.912710 5.438177 21 C 8.531342 6.309985 6.508856 6.131029 6.725125 22 C 9.485447 7.381139 7.567829 7.321304 7.829405 23 C 9.563998 7.548632 7.585022 7.508310 7.869298 24 C 8.698369 6.686794 6.541391 6.558234 6.809026 25 C 7.652570 5.486628 5.287202 5.200070 5.508831 26 C 3.289657 2.527684 1.516853 2.516192 3.004264 27 C 4.022739 3.635859 2.525835 3.555051 3.567980 28 C 4.603248 4.771021 3.793505 4.696191 4.572093 29 C 4.614905 5.106163 4.334264 5.072575 5.081130 30 C 3.982035 4.384013 3.832055 4.406799 4.702407 31 C 3.266210 3.081922 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118973 6.635846 7.563626 33 H 1.077243 2.824365 3.702391 4.709081 5.898161 34 H 4.704724 2.636494 1.919519 2.479500 3.009341 35 H 4.634416 2.753577 2.157480 1.089607 2.153863 36 H 7.918781 5.584685 5.821959 4.936894 5.688624 37 H 8.707584 6.489495 6.815466 6.306813 7.009130 38 H 10.311760 8.253913 8.534790 8.253643 8.805279 39 H 9.001762 7.131031 6.870004 7.025347 7.144812 40 H 7.110084 4.979916 4.552416 4.566397 4.737543 41 H 4.531313 3.894746 2.722406 3.780367 3.654294 42 H 5.438291 6.153166 5.413616 6.115860 6.037380 43 H 4.437384 5.042180 4.676268 5.095393 5.453635 44 H 2.639231 1.086291 2.183262 2.663871 4.134554 45 H 3.272441 1.087350 2.157230 2.846462 4.213115 46 H 6.183675 4.175039 2.772093 2.157869 1.088363 47 H 6.752540 4.686160 3.498511 2.163457 1.088352 48 H 5.818376 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015036 2.496364 3.708427 1.398899 22 C 5.964673 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521180 4.938352 3.753450 2.446539 2.417686 25 C 4.140547 3.761303 2.479089 3.709133 1.398285 26 C 3.835224 6.191999 5.722768 10.258218 6.734809 27 C 4.828117 7.187907 6.530273 10.534327 7.363070 28 C 6.071575 8.466904 7.874882 11.877200 8.739269 29 C 6.522922 8.911645 8.507848 12.898826 9.517891 30 C 5.829169 8.135089 7.910536 12.682278 9.047106 31 C 4.500105 6.782031 6.560216 11.426418 7.714704 32 H 7.059220 8.501346 7.732717 10.104702 8.038690 33 H 5.474130 7.182614 7.017621 11.440420 8.010778 34 H 2.470334 4.214145 3.203502 7.088255 3.802753 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718485 2.721970 4.570560 2.155809 38 H 6.851474 5.050250 4.634620 2.667538 3.396652 39 H 6.157533 5.876050 4.619403 2.667716 3.397226 40 H 3.756319 4.032643 2.677031 4.580277 2.144398 41 H 4.847957 7.102631 6.268687 9.801399 6.920508 42 H 7.580115 9.971407 9.579856 13.921141 10.586344 43 H 6.474605 8.684659 8.601620 13.555066 9.809003 44 H 3.044617 4.662541 4.599609 9.535432 5.744037 45 H 2.631761 3.929820 3.455206 7.854358 4.314549 46 H 2.745159 4.782399 4.140470 8.473099 5.014386 47 H 2.699094 4.526520 4.395804 9.382207 5.560865 48 H 3.427879 5.713624 5.374970 10.150530 6.475046 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015521 9.053860 8.999571 7.885052 6.674454 27 C 8.706633 9.618966 9.369378 8.139046 7.046765 28 C 10.083620 11.000450 10.732923 9.484246 8.412853 29 C 10.820388 11.833970 11.694226 10.505105 9.356417 30 C 10.279624 11.387065 11.407668 10.316517 9.085688 31 C 8.923638 10.050468 10.126492 9.084983 7.826008 32 H 8.965953 9.529645 9.243950 8.345890 7.705060 33 H 8.978196 10.028540 10.214747 9.380419 8.252662 34 H 5.149228 6.027611 5.844137 4.703386 3.517883 35 H 6.802473 8.064206 8.377841 7.511496 6.139666 36 H 2.909842 4.235142 5.267314 5.289049 4.294307 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286403 9.087075 8.705356 7.418605 6.423748 42 H 11.894948 12.899869 12.734358 11.525828 10.396855 43 H 10.990504 12.148157 12.253527 11.212335 9.951670 44 H 6.707974 7.877716 8.206669 7.445549 6.197717 45 H 5.310488 6.356010 6.568154 5.796721 4.630951 46 H 6.362720 7.338449 7.212607 6.061700 4.841995 47 H 6.749221 7.894671 8.044727 7.085116 5.784539 48 H 7.780694 8.868320 8.852734 7.736711 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138650 5.137664 5.712892 6.259633 6.255200 33 H 3.393889 4.307489 4.737135 4.448500 3.557988 34 H 3.181744 3.591565 4.973219 5.854986 5.614909 35 H 2.709682 3.938223 4.876686 4.949831 4.038915 36 H 7.234984 8.256587 9.528852 9.938514 9.113527 37 H 8.326232 9.154229 10.513588 11.135743 10.472780 38 H 10.034482 10.646418 12.028811 12.830271 12.335226 39 H 8.101048 8.172782 9.469665 10.584660 10.536118 40 H 5.845644 6.097669 7.445870 8.444712 8.270192 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360045 3.611733 4.716623 5.485257 5.324349 47 H 3.995952 4.611068 5.522613 5.912994 5.448140 48 H 2.664145 3.038881 3.795290 4.214912 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717610 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416204 5.388307 5.246261 0.000000 35 H 2.804265 7.004591 4.399252 3.488744 0.000000 36 H 7.763664 9.348759 8.016675 5.250519 5.199779 37 H 9.098705 9.414773 9.050754 5.696777 6.828829 38 H 10.984082 10.350971 10.832912 7.057619 8.936628 39 H 9.377343 8.350161 9.752911 4.963927 8.038063 40 H 7.067271 7.169796 7.724741 2.691028 5.585014 41 H 3.358322 5.064657 5.006776 3.154351 4.414027 42 H 3.376736 6.943216 5.222270 6.904329 5.947167 43 H 2.129381 6.933918 3.785065 6.532442 4.530475 44 H 2.971960 5.153377 2.541292 3.533730 2.451193 45 H 4.130997 4.682282 3.705196 2.395462 3.255557 46 H 4.353280 7.438498 6.391967 2.552893 3.054031 47 H 4.500949 8.579690 6.691635 3.837268 2.508572 48 H 3.199569 7.595276 5.774923 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263627 0.000000 38 H 4.686201 2.449342 0.000000 39 H 6.304023 4.943502 4.291489 0.000000 40 H 4.768746 4.285792 4.942309 2.466012 0.000000 41 H 8.175885 8.844773 10.138225 7.348370 5.422656 42 H 10.993719 12.213747 13.900943 11.566670 9.466228 43 H 9.610339 11.099097 13.062642 11.485689 9.182419 44 H 5.522549 6.719458 8.685145 7.983152 5.777224 45 H 4.826436 5.503113 7.206589 6.318527 4.272293 46 H 5.800021 6.802146 8.358509 6.287290 3.970799 47 H 5.429698 6.936637 8.818340 7.499732 5.133065 48 H 6.718216 8.072406 9.857012 7.990488 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371507 6.436922 6.187929 4.651641 4.331918 47 H 4.720209 6.816434 6.074740 4.766716 4.906401 48 H 3.315800 5.104004 4.705289 4.427656 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496822316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098301323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000004 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000097 0.000005672 0.000002190 2 9 0.000002993 0.000004287 0.000001960 3 9 -0.000002680 -0.000002467 -0.000001336 4 8 -0.000000925 -0.000001291 -0.000000731 5 7 0.000005018 -0.000001036 0.000000041 6 7 0.000004526 -0.000003794 -0.000000952 7 7 0.000007385 -0.000002923 -0.000000361 8 7 -0.000001573 0.000001356 0.000000204 9 7 -0.000003650 -0.000007467 -0.000003325 10 6 0.000006240 -0.000004860 -0.000000950 11 6 0.000006196 -0.000001246 0.000000489 12 6 0.000003149 0.000000626 0.000000626 13 6 0.000000024 0.000000716 0.000000262 14 6 -0.000001051 0.000003287 0.000001115 15 6 -0.000004099 0.000003402 0.000000824 16 6 -0.000000812 0.000003117 0.000001237 17 6 -0.000000347 0.000004039 0.000001503 18 6 -0.000000984 0.000001717 0.000000525 19 6 -0.000003255 -0.000005850 -0.000002722 20 6 -0.000001608 -0.000000266 -0.000000313 21 6 -0.000000906 -0.000000032 -0.000000080 22 6 -0.000001398 -0.000001906 -0.000000904 23 6 -0.000002599 -0.000004042 -0.000001863 24 6 -0.000003428 -0.000004207 -0.000001994 25 6 -0.000002902 -0.000002346 -0.000001285 26 6 0.000000249 0.000000824 0.000000327 27 6 -0.000001297 -0.000000871 -0.000000412 28 6 -0.000001418 -0.000000751 -0.000000340 29 6 -0.000000004 0.000001016 0.000000308 30 6 0.000001304 0.000002786 0.000001283 31 6 0.000001320 0.000002660 0.000001261 32 1 0.000006673 -0.000006705 -0.000001807 33 1 0.000006929 0.000000952 0.000001220 34 1 -0.000001373 -0.000001262 -0.000000545 35 1 -0.000000102 0.000004753 0.000001827 36 1 0.000000088 0.000004896 0.000001942 37 1 0.000000155 0.000001521 0.000000630 38 1 -0.000000815 -0.000001713 -0.000000742 39 1 -0.000004453 -0.000005824 -0.000002812 40 1 -0.000003500 -0.000002516 -0.000001394 41 1 -0.000002340 -0.000002256 -0.000001186 42 1 -0.000000196 0.000001066 0.000000353 43 1 0.000002429 0.000004169 0.000001898 44 1 0.000004101 0.000002345 0.000001400 45 1 0.000003149 0.000000098 0.000000390 46 1 -0.000005052 0.000001773 0.000000073 47 1 -0.000004998 0.000005054 0.000001340 48 1 -0.000004260 0.000003501 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007467 RMS 0.000002802 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 0.000000054 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= 9.23D-11 DEPred=-2.30D-11 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00233 0.00314 0.00351 0.00696 Eigenvalues --- 0.00844 0.01143 0.01382 0.01692 0.01749 Eigenvalues --- 0.01828 0.01897 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02243 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02295 Eigenvalues --- 0.02307 0.02312 0.02319 0.02329 0.02561 Eigenvalues --- 0.02612 0.02689 0.03869 0.04546 0.04746 Eigenvalues --- 0.04860 0.04988 0.05384 0.05457 0.05598 Eigenvalues --- 0.05697 0.05957 0.05985 0.06558 0.07060 Eigenvalues --- 0.07588 0.08332 0.08524 0.09608 0.12764 Eigenvalues --- 0.14826 0.15546 0.15856 0.15895 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16024 0.16089 0.16163 0.16543 0.17184 Eigenvalues --- 0.19204 0.19539 0.20745 0.22056 0.22229 Eigenvalues --- 0.22847 0.22904 0.23115 0.23676 0.24056 Eigenvalues --- 0.24277 0.24667 0.24964 0.25006 0.25109 Eigenvalues --- 0.25267 0.25761 0.26012 0.26458 0.26521 Eigenvalues --- 0.29606 0.29995 0.30543 0.31296 0.32560 Eigenvalues --- 0.33766 0.34172 0.34828 0.34950 0.35001 Eigenvalues --- 0.35063 0.35124 0.35363 0.35846 0.35950 Eigenvalues --- 0.35990 0.36001 0.36037 0.36082 0.36191 Eigenvalues --- 0.36430 0.36491 0.36645 0.37241 0.38518 Eigenvalues --- 0.39187 0.40310 0.41450 0.42450 0.42935 Eigenvalues --- 0.43200 0.43784 0.46087 0.46223 0.46886 Eigenvalues --- 0.47142 0.47370 0.47635 0.48020 0.48325 Eigenvalues --- 0.48842 0.49516 0.50686 0.52228 0.52842 Eigenvalues --- 0.53588 0.53872 0.54607 0.55814 0.60203 Eigenvalues --- 0.63702 0.67477 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.82229759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44757 0.55243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 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2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 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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=-2.689215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103218 6.706996 2 9 0 -1.697901 11.030888 3.033311 3 9 0 2.321190 9.169576 -0.074193 4 8 0 1.177294 8.315294 4.492411 5 7 0 1.079630 11.286692 4.980748 6 7 0 2.365466 11.070329 5.325357 7 7 0 2.158498 13.025118 4.211846 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015021 12.028556 10 6 0 2.968283 12.140121 4.843964 11 6 0 0.977179 12.448413 4.315618 12 6 0 0.046911 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258146 8.319283 4.395900 15 6 0 -1.262542 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374876 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525156 11.313043 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209389 6.270675 10.078581 22 6 0 0.686352 5.659772 10.934055 23 6 0 1.889812 5.153194 10.432538 24 6 0 2.181385 5.264873 9.070368 25 6 0 1.275716 5.875519 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995046 28 6 0 1.317748 9.627877 0.693664 29 6 0 0.424144 10.533350 0.153398 30 6 0 -0.604214 11.000353 0.960187 31 6 0 -0.697882 10.542418 2.259051 32 1 0 4.028989 12.289467 4.960046 33 1 0 0.037380 12.824340 3.946959 34 1 0 0.991750 7.853993 5.328312 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127611 6.672416 10.482503 38 1 0 0.464460 5.577838 11.987987 39 1 0 3.110702 4.872372 8.683961 40 1 0 1.494922 5.956751 7.169172 41 1 0 1.937662 8.464635 2.381738 42 1 0 0.534646 10.864780 -0.868137 43 1 0 -1.328736 11.713586 0.596327 44 1 0 -0.907558 10.831530 5.209477 45 1 0 0.199152 9.921061 6.243318 46 1 0 -0.412141 6.452172 3.721680 47 1 0 -2.178087 6.518171 3.627622 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215469 4.784576 0.000000 5 N 5.382610 3.401856 5.619260 3.012843 0.000000 6 N 6.202020 4.665402 5.724505 3.113803 1.348681 7 N 7.487687 4.498634 5.767304 4.819121 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523584 9 N 9.328367 12.568303 13.214509 9.002488 10.430055 10 C 7.364414 5.126611 5.781966 4.237987 2.077032 11 C 6.296983 3.287817 5.641594 4.141736 1.342568 12 C 3.966837 2.903772 5.893348 2.414963 1.442451 13 C 3.993448 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752976 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243503 9.474281 4.990788 5.951771 18 C 2.538383 6.275043 8.760624 4.097411 5.467150 19 C 8.171579 11.458475 12.308100 7.974151 9.425911 20 C 3.975438 7.546969 9.488402 4.770951 6.242648 21 C 4.688189 8.631983 10.857545 6.108080 7.267041 22 C 6.059616 9.846589 11.669316 6.984812 8.201144 23 C 6.749029 10.107796 11.256501 6.766954 8.246102 24 C 6.283988 9.205533 9.944307 5.592044 7.362144 25 C 4.971898 7.896535 8.988365 4.458816 6.311323 26 C 5.204124 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602984 29 C 7.740951 3.611719 2.347437 4.930927 4.929553 30 C 6.833866 2.344125 3.602732 4.781205 4.368321 31 C 5.531242 1.355772 4.055061 3.669369 3.334836 32 H 8.283916 6.172001 6.163916 4.913746 3.115238 33 H 6.208881 2.657522 5.894298 4.682779 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132797 10.547815 6.047811 6.851416 37 H 4.410464 8.649392 11.383052 6.625167 7.512174 38 H 6.753030 10.705036 12.721801 8.011583 9.059296 39 H 7.106786 9.642605 9.787469 5.758547 7.680009 40 H 4.915182 7.283291 7.966887 3.581711 5.776672 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889353 43 H 7.269941 2.557587 4.499282 5.745264 5.020520 44 H 3.696808 2.323808 6.411246 3.345481 2.051440 45 H 3.624960 3.890330 6.706618 2.569227 2.057734 46 H 4.223788 4.805379 5.409624 2.567402 5.213752 47 H 3.538336 4.576942 6.401319 3.903344 5.931481 48 H 4.648441 3.724839 4.678733 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807052 12.012294 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863068 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289166 9.910072 3.468047 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643566 5.818265 2.463258 10.008172 5.715091 15 C 5.691021 6.889050 3.133080 10.287438 6.726708 16 C 4.971812 6.463476 1.301537 8.865643 6.189134 17 C 6.463540 8.097461 2.300814 7.744381 7.716031 18 C 5.740919 7.617432 1.376349 6.843734 7.045186 19 C 8.882509 11.095717 6.465056 1.159414 9.992920 20 C 6.220565 8.289060 2.455743 5.377781 7.515895 21 C 7.229087 9.254619 3.729607 4.819514 8.482288 22 C 7.971891 10.079863 4.867800 3.501348 9.181031 23 C 7.830839 10.036752 5.070825 2.586422 9.011793 24 C 6.911029 9.155718 4.228668 3.501567 8.108683 25 C 6.047409 8.245430 2.849237 4.820622 7.316373 26 C 3.621256 4.165705 4.409947 11.310339 4.258535 27 C 4.000665 4.543393 5.167415 11.524347 4.469956 28 C 4.962959 4.962430 6.510103 12.848678 5.124513 29 C 5.550336 5.068322 7.178616 13.908594 5.572770 30 C 5.280018 4.722873 6.658384 13.739973 5.398660 31 C 4.366351 4.258652 5.336320 12.503017 4.761849 32 H 2.094531 2.144697 6.883064 10.891948 1.077440 33 H 3.224362 2.147002 6.088918 12.467790 3.140536 34 H 3.497416 5.417411 1.961282 8.143396 4.744699 35 H 5.063384 5.866724 3.314893 10.914407 6.005894 36 H 7.351117 8.954526 3.340556 7.705690 8.582020 37 H 7.624919 9.511913 4.075901 5.620154 8.858062 38 H 8.841489 10.899547 5.825720 3.483165 10.018471 39 H 7.088743 9.347394 4.861796 3.484089 8.221073 40 H 5.505105 7.690769 2.492031 5.631990 6.768416 41 H 3.954434 4.918950 4.919413 10.749319 4.542459 42 H 6.461696 5.754144 8.247090 14.916444 6.338547 43 H 6.035282 5.191618 7.413519 14.629791 6.057122 44 H 3.283769 3.899718 3.763638 10.633749 4.107086 45 H 2.618470 4.195365 2.695701 8.930884 3.814513 46 H 5.622655 7.074748 2.924621 9.531934 6.711151 47 H 6.651941 7.841406 3.442839 10.486343 7.718221 48 H 5.879867 6.795544 4.132802 11.228143 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054188 4.644505 4.772223 3.903889 4.682938 18 C 6.703043 4.263523 4.238386 3.656512 4.326010 19 C 10.730363 8.835947 8.881155 8.881419 9.192111 20 C 7.544426 5.242689 5.249811 4.912712 5.438184 21 C 8.531361 6.309999 6.508866 6.131032 6.725125 22 C 9.485459 7.381146 7.567837 7.321308 7.829409 23 C 9.563986 7.548621 7.585020 7.508313 7.869310 24 C 8.698333 6.686765 6.541378 6.558235 6.809045 25 C 7.652537 5.486598 5.287188 5.200071 5.508850 26 C 3.289661 2.527683 1.516853 2.516192 3.004263 27 C 4.022748 3.635860 2.525835 3.555050 3.567978 28 C 4.603256 4.771021 3.793505 4.696190 4.572092 29 C 4.614909 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406800 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702399 4.709083 5.898167 34 H 4.704727 2.636492 1.919519 2.479500 3.009343 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918797 5.584701 5.821966 4.936893 5.688616 37 H 8.707626 6.489528 6.815486 6.306818 7.009123 38 H 10.311786 8.253931 8.534802 8.253647 8.805279 39 H 9.001707 7.130987 6.869983 7.025347 7.144837 40 H 7.110028 4.979867 4.552390 4.566397 4.737570 41 H 4.531325 3.894747 2.722406 3.780365 3.654291 42 H 5.438294 6.153165 5.413616 6.115860 6.037379 43 H 4.437380 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734810 27 C 4.828118 7.187910 6.530275 10.534330 7.363073 28 C 6.071575 8.466907 7.874885 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829170 8.135093 7.910537 12.682276 9.047106 31 C 4.500106 6.782035 6.560217 11.426414 7.714704 32 H 7.059226 8.501375 7.732733 10.104700 8.038702 33 H 5.474130 7.182620 7.017619 11.440400 8.010770 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801405 6.920513 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474606 8.684663 8.601621 13.555062 9.809003 44 H 3.044616 4.662550 4.599606 9.535414 5.744028 45 H 2.631767 3.929840 3.455210 7.854339 4.314544 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699092 4.526508 4.395804 9.382223 5.560870 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139041 7.046758 28 C 10.083631 11.000461 10.732927 9.484242 8.412848 29 C 10.820398 11.833980 11.694228 10.505098 9.356410 30 C 10.279632 11.387072 11.407667 10.316507 9.085678 31 C 8.923646 10.050474 10.126490 9.084971 7.825996 32 H 8.965997 9.529683 9.243951 8.345856 7.705029 33 H 8.978207 10.028544 10.214730 9.380384 8.252630 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705361 7.418602 6.423743 42 H 11.894958 12.899878 12.734361 11.525823 10.396849 43 H 10.990512 12.148163 12.253524 11.212325 9.951659 44 H 6.707982 7.877717 8.206653 7.445517 6.197687 45 H 5.310505 6.356018 6.568139 5.796684 4.630915 46 H 6.362723 7.338456 7.212624 6.061725 4.842019 47 H 6.749215 7.894671 8.044740 7.085142 5.784563 48 H 7.780696 8.868325 8.852747 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137650 5.712873 6.259610 6.255179 33 H 3.393903 4.307508 4.737156 4.448519 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326251 9.154248 10.513606 11.135760 10.472797 38 H 10.034496 10.646434 12.028826 12.830285 12.335238 39 H 8.101031 8.172770 9.469655 10.584647 10.536101 40 H 5.845623 6.097652 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668852 6.124756 5.451764 46 H 3.360043 3.611730 4.716619 5.485255 5.324348 47 H 3.995952 4.611067 5.522612 5.912994 5.448141 48 H 2.664145 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416204 5.388309 5.246266 0.000000 35 H 2.804265 7.004587 4.399252 3.488744 0.000000 36 H 7.763669 9.348794 8.016682 5.250526 5.199778 37 H 9.098722 9.414846 9.050785 5.696797 6.828833 38 H 10.984093 10.351028 10.832927 7.057633 8.936630 39 H 9.377324 8.350095 9.752860 4.963910 8.038060 40 H 7.067250 7.169730 7.724691 2.690998 5.585011 41 H 3.358322 5.064648 5.006796 3.154351 4.414026 42 H 3.376736 6.943190 5.222288 6.904329 5.947167 43 H 2.129381 6.933895 3.785074 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533727 2.451192 45 H 4.130997 4.682284 3.705193 2.395458 3.255560 46 H 4.353279 7.438494 6.391974 2.552896 3.054031 47 H 4.500951 8.579686 6.691639 3.837269 2.508572 48 H 3.199570 7.595268 5.774932 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138242 7.348360 5.422640 42 H 10.993722 12.213764 13.900957 11.566658 9.466214 43 H 9.610343 11.099114 13.062652 11.485671 9.182401 44 H 5.522561 6.719484 8.685155 7.983109 5.777179 45 H 4.826458 5.503152 7.206608 6.318475 4.272234 46 H 5.800015 6.802142 8.358512 6.287322 3.970835 47 H 5.429683 6.936619 8.818332 7.499767 5.133105 48 H 6.718208 8.072402 9.857014 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766716 4.906403 48 H 3.315799 5.104004 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496393459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097872465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000005 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3255 2944. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000107 0.000005712 0.000002195 2 9 0.000002923 0.000004296 0.000001998 3 9 -0.000002719 -0.000002446 -0.000001301 4 8 -0.000001093 -0.000001357 -0.000000642 5 7 0.000004763 -0.000001268 0.000000077 6 7 0.000004524 -0.000003710 -0.000000901 7 7 0.000007484 -0.000003021 -0.000000318 8 7 -0.000001499 0.000001279 0.000000320 9 7 -0.000003638 -0.000007476 -0.000003321 10 6 0.000006280 -0.000004739 -0.000001059 11 6 0.000006373 -0.000001059 0.000000486 12 6 0.000003147 0.000000601 0.000000597 13 6 0.000000266 0.000000855 0.000000310 14 6 -0.000001129 0.000003179 0.000001096 15 6 -0.000004054 0.000003382 0.000000810 16 6 -0.000000895 0.000003176 0.000001103 17 6 -0.000000194 0.000004021 0.000001521 18 6 -0.000001100 0.000001695 0.000000591 19 6 -0.000003187 -0.000005924 -0.000002648 20 6 -0.000001651 -0.000000220 -0.000000327 21 6 -0.000000842 -0.000000035 -0.000000129 22 6 -0.000001404 -0.000001863 -0.000000890 23 6 -0.000002716 -0.000003972 -0.000001862 24 6 -0.000003451 -0.000004222 -0.000002086 25 6 -0.000002942 -0.000002359 -0.000001254 26 6 0.000000120 0.000000885 0.000000328 27 6 -0.000001323 -0.000000842 -0.000000435 28 6 -0.000001400 -0.000000724 -0.000000442 29 6 -0.000000063 0.000001025 0.000000371 30 6 0.000001359 0.000002734 0.000001268 31 6 0.000001508 0.000002559 0.000001211 32 1 0.000006618 -0.000006709 -0.000001795 33 1 0.000006885 0.000000900 0.000001182 34 1 -0.000001317 -0.000001180 -0.000000628 35 1 -0.000000118 0.000004762 0.000001835 36 1 0.000000120 0.000004873 0.000001904 37 1 0.000000157 0.000001580 0.000000633 38 1 -0.000000783 -0.000001700 -0.000000761 39 1 -0.000004443 -0.000005861 -0.000002805 40 1 -0.000003520 -0.000002534 -0.000001404 41 1 -0.000002301 -0.000002275 -0.000001164 42 1 -0.000000191 0.000001052 0.000000382 43 1 0.000002418 0.000004172 0.000001896 44 1 0.000004127 0.000002331 0.000001409 45 1 0.000003141 0.000000087 0.000000393 46 1 -0.000005078 0.000001778 0.000000065 47 1 -0.000005015 0.000005052 0.000001342 48 1 -0.000004256 0.000003507 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007484 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= -6.78D-11 DEPred=-2.69D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00230 0.00287 0.00344 0.00696 Eigenvalues --- 0.00842 0.01137 0.01373 0.01692 0.01746 Eigenvalues --- 0.01826 0.01893 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02306 0.02312 0.02319 0.02329 0.02553 Eigenvalues --- 0.02612 0.02688 0.03841 0.04544 0.04745 Eigenvalues --- 0.04853 0.04991 0.05387 0.05454 0.05600 Eigenvalues --- 0.05697 0.05952 0.05990 0.06550 0.07002 Eigenvalues --- 0.07572 0.08292 0.08502 0.09611 0.12756 Eigenvalues --- 0.14818 0.15527 0.15836 0.15898 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16086 0.16162 0.16523 0.17178 Eigenvalues --- 0.19203 0.19526 0.20807 0.22056 0.22233 Eigenvalues --- 0.22826 0.22907 0.23108 0.23671 0.24067 Eigenvalues --- 0.24296 0.24672 0.24967 0.25004 0.25113 Eigenvalues --- 0.25282 0.25760 0.26010 0.26432 0.26531 Eigenvalues --- 0.29559 0.29994 0.30532 0.31271 0.32533 Eigenvalues --- 0.33756 0.34191 0.34818 0.34944 0.34996 Eigenvalues --- 0.35056 0.35120 0.35357 0.35844 0.35949 Eigenvalues --- 0.35990 0.36003 0.36038 0.36079 0.36187 Eigenvalues --- 0.36431 0.36491 0.36654 0.37262 0.38540 Eigenvalues --- 0.39194 0.40344 0.41414 0.42455 0.42937 Eigenvalues --- 0.43175 0.43785 0.46086 0.46222 0.46876 Eigenvalues --- 0.47078 0.47363 0.47630 0.48022 0.48326 Eigenvalues --- 0.48843 0.49501 0.50674 0.52223 0.52822 Eigenvalues --- 0.53554 0.53839 0.54604 0.55827 0.60191 Eigenvalues --- 0.63657 0.67546 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.66002068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12011535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.073015D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103221 6.706996 2 9 0 -1.697902 11.030885 3.033310 3 9 0 2.321194 9.169581 -0.074191 4 8 0 1.177296 8.315294 4.492412 5 7 0 1.079627 11.286693 4.980749 6 7 0 2.365463 11.070332 5.325356 7 7 0 2.158492 13.025122 4.211848 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577076 4.015016 12.028556 10 6 0 2.968279 12.140125 4.843965 11 6 0 0.977174 12.448415 4.315621 12 6 0 0.046910 10.313813 5.240873 13 6 0 0.063479 9.133610 4.239533 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262538 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170523 7.374880 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820741 4.525152 11.313042 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209383 6.270687 10.078583 22 6 0 0.686357 5.659783 10.934057 23 6 0 1.889811 5.153192 10.432538 24 6 0 2.181378 5.264859 9.070365 25 6 0 1.275710 5.875506 8.223206 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221356 9.171553 1.995046 28 6 0 1.317750 9.627879 0.693665 29 6 0 0.424146 10.533352 0.153399 30 6 0 -0.604214 11.000353 0.960188 31 6 0 -0.697882 10.542417 2.259051 32 1 0 4.028984 12.289473 4.960047 33 1 0 0.037374 12.824340 3.946963 34 1 0 0.991752 7.853993 5.328312 35 1 0 -2.085138 8.975113 4.125326 36 1 0 -2.727347 7.232264 8.982047 37 1 0 -1.127599 6.672439 10.482506 38 1 0 0.464470 5.577859 11.987991 39 1 0 3.110690 4.872347 8.683956 40 1 0 1.494911 5.956729 7.169167 41 1 0 1.937665 8.464638 2.381739 42 1 0 0.534648 10.864782 -0.868136 43 1 0 -1.328736 11.713585 0.596327 44 1 0 -0.907561 10.831528 5.209477 45 1 0 0.199151 9.921060 6.243318 46 1 0 -0.412137 6.452171 3.721681 47 1 0 -2.178083 6.518167 3.627620 48 1 0 -1.197698 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382605 3.401856 5.619260 3.012843 0.000000 6 N 6.202016 4.665401 5.724502 3.113803 1.348681 7 N 7.487681 4.498634 5.767305 4.819123 2.185702 8 N 2.551100 5.225484 7.390686 2.793617 4.523585 9 N 9.328367 12.568303 13.214510 9.002489 10.430058 10 C 7.364409 5.126610 5.781965 4.237988 2.077032 11 C 6.296976 3.287817 5.641595 4.141738 1.342568 12 C 3.966832 2.903772 5.893347 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752979 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206425 7.104369 2.955924 4.301197 17 C 1.711866 6.243500 9.474281 4.990787 5.951766 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458476 12.308101 7.974152 9.425914 20 C 3.975438 7.546968 9.488403 4.770951 6.242648 21 C 4.688189 8.631978 10.857542 6.108077 7.267033 22 C 6.059615 9.846584 11.669314 6.984809 8.201137 23 C 6.749029 10.107795 11.256502 6.766954 8.246104 24 C 6.283987 9.205537 9.944311 5.592048 7.362153 25 C 4.971897 7.896539 8.988368 4.458820 6.311333 26 C 5.204122 2.363726 3.615442 2.349641 2.869866 27 C 6.352220 3.613472 2.343372 2.640446 3.661738 28 C 7.503064 4.066513 1.344076 4.021578 4.602984 29 C 7.740950 3.611719 2.347437 4.930927 4.929552 30 C 6.833863 2.344125 3.602732 4.781205 4.368320 31 C 5.531239 1.355772 4.055061 3.669369 3.334835 32 H 8.283912 6.172000 6.163914 4.913747 3.115238 33 H 6.208873 2.657522 5.894301 4.682781 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451370 35 H 2.844896 2.359798 6.090117 3.348669 4.011344 36 H 2.442362 7.132794 10.547815 6.047810 6.851410 37 H 4.410464 8.649383 11.383047 6.625160 7.512158 38 H 6.753030 10.705029 12.721798 8.011578 9.059285 39 H 7.106786 9.642611 9.787475 5.758554 7.680026 40 H 4.915182 7.283298 7.966894 3.581722 5.776690 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889352 43 H 7.269939 2.557587 4.499282 5.745263 5.020519 44 H 3.696802 2.323808 6.411246 3.345481 2.051440 45 H 3.624955 3.890330 6.706617 2.569227 2.057734 46 H 4.223791 4.805380 5.409627 2.567401 5.213753 47 H 3.538341 4.576942 6.401320 3.903344 5.931481 48 H 4.648444 3.724840 4.678734 3.271873 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688096 0.000000 9 N 9.807057 12.012298 7.606811 0.000000 10 C 1.318932 1.355930 6.152132 10.863074 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198286 4.419696 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691020 6.889051 3.133078 10.287435 6.726708 16 C 4.971812 6.463476 1.301537 8.865643 6.189134 17 C 6.463536 8.097456 2.300814 7.744380 7.716027 18 C 5.740918 7.617430 1.376349 6.843734 7.045185 19 C 8.882513 11.095721 6.465055 1.159414 9.992925 20 C 6.220566 8.289060 2.455743 5.377780 7.515896 21 C 7.229079 9.254609 3.729606 4.819514 8.482279 22 C 7.971885 10.079855 4.867799 3.501348 9.181025 23 C 7.830842 10.036755 5.070824 2.586423 9.011796 24 C 6.911042 9.155730 4.228668 3.501567 8.108697 25 C 6.047422 8.245442 2.849237 4.820622 7.316387 26 C 3.621254 4.165706 4.409947 11.310340 4.258534 27 C 4.000663 4.543394 5.167415 11.524348 4.469955 28 C 4.962956 4.962431 6.510104 12.848679 5.124511 29 C 5.550333 5.068322 7.178617 13.908595 5.572768 30 C 5.280016 4.722873 6.658384 13.739974 5.398658 31 C 4.366349 4.258652 5.336320 12.503018 4.761847 32 H 2.094531 2.144697 6.883066 10.891955 1.077440 33 H 3.224362 2.147002 6.088918 12.467791 3.140536 34 H 3.497417 5.417412 1.961283 8.143396 4.744700 35 H 5.063384 5.866724 3.314893 10.914406 6.005894 36 H 7.351113 8.954519 3.340556 7.705689 8.582014 37 H 7.624903 9.511894 4.075900 5.620154 8.858045 38 H 8.841478 10.899534 5.825719 3.483165 10.018458 39 H 7.088764 9.347415 4.861796 3.484089 8.221095 40 H 5.505128 7.690790 2.492033 5.631990 6.768439 41 H 3.954432 4.918951 4.919414 10.749320 4.542458 42 H 6.461693 5.754144 8.247090 14.916445 6.338545 43 H 6.035280 5.191617 7.413518 14.629792 6.057120 44 H 3.283769 3.899717 3.763637 10.633750 4.107086 45 H 2.618470 4.195365 2.695702 8.930885 3.814513 46 H 5.622654 7.074750 2.924619 9.531931 6.711152 47 H 6.651941 7.841407 3.442838 10.486340 7.718221 48 H 5.879866 6.795545 4.132801 11.228140 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054182 4.644501 4.772221 3.903889 4.682940 18 C 6.703040 4.263521 4.238385 3.656512 4.326010 19 C 10.730365 8.835948 8.881155 8.881419 9.192109 20 C 7.544425 5.242688 5.249811 4.912711 5.438183 21 C 8.531352 6.309991 6.508862 6.131031 6.725126 22 C 9.485451 7.381141 7.567834 7.321306 7.829409 23 C 9.563987 7.548621 7.585020 7.508312 7.869308 24 C 8.698343 6.686771 6.541382 6.558235 6.809041 25 C 7.652547 5.486605 5.287192 5.200071 5.508845 26 C 3.289662 2.527683 1.516853 2.516192 3.004264 27 C 4.022750 3.635859 2.525835 3.555051 3.567979 28 C 4.603258 4.771021 3.793505 4.696190 4.572093 29 C 4.614910 5.106162 4.334264 5.072574 5.081130 30 C 3.982035 4.384012 3.832055 4.406799 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702400 4.709084 5.898169 34 H 4.704728 2.636492 1.919519 2.479500 3.009342 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918789 5.584696 5.821964 4.936893 5.688618 37 H 8.707608 6.489515 6.815479 6.306816 7.009126 38 H 10.311773 8.253922 8.534797 8.253645 8.805280 39 H 9.001724 7.130998 6.869990 7.025347 7.144831 40 H 7.110047 4.979881 4.552399 4.566398 4.737564 41 H 4.531326 3.894746 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437380 5.042179 4.676268 5.095393 5.453637 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818380 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874885 11.877205 8.739273 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047105 31 C 4.500105 6.782033 6.560216 11.426415 7.714703 32 H 7.059226 8.501371 7.732733 10.104706 8.038703 33 H 5.474129 7.182614 7.017615 11.440401 8.010768 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971408 9.579858 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555062 9.809002 44 H 3.044614 4.662544 4.599604 9.535414 5.744026 45 H 2.631766 3.929836 3.455208 7.854340 4.314543 46 H 2.745160 4.782396 4.140474 8.473114 5.014394 47 H 2.699092 4.526511 4.395805 9.382221 5.560870 48 H 3.427878 5.713619 5.374972 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999571 7.885045 6.674448 27 C 8.706641 9.618974 9.369382 8.139044 7.046762 28 C 10.083629 11.000458 10.732927 9.484246 8.412851 29 C 10.820394 11.833977 11.694229 10.505102 9.356413 30 C 10.279628 11.387068 11.407667 10.316511 9.085681 31 C 8.923642 10.050471 10.126489 9.084975 7.826000 32 H 8.965988 9.529677 9.243956 8.345872 7.705044 33 H 8.978197 10.028536 10.214730 9.380393 8.252638 34 H 5.149238 6.027619 5.844138 4.703380 3.517876 35 H 6.802473 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705362 7.418606 6.423747 42 H 11.894954 12.899875 12.734361 11.525826 10.396853 43 H 10.990508 12.148159 12.253524 11.212328 9.951663 44 H 6.707974 7.877711 8.206653 7.445522 6.197692 45 H 5.310497 6.356012 6.568140 5.796691 4.630923 46 H 6.362723 7.338455 7.212621 6.061720 4.842013 47 H 6.749218 7.894673 8.044739 7.085136 5.784558 48 H 7.780696 8.868325 8.852744 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138637 5.137648 5.712870 6.259607 6.255176 33 H 3.393905 4.307511 4.737159 4.448522 3.558004 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528854 9.938516 9.113529 37 H 8.326244 9.154242 10.513600 11.135754 10.472790 38 H 10.034491 10.646429 12.028822 12.830280 12.335233 39 H 8.101037 8.172776 9.469661 10.584654 10.536108 40 H 5.845631 6.097660 7.445862 8.444704 8.270181 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360045 3.611732 4.716622 5.485257 5.324350 47 H 3.995953 4.611067 5.522613 5.912995 5.448141 48 H 2.664145 3.038881 3.795290 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717592 0.000000 33 H 2.932034 4.152755 0.000000 34 H 4.416204 5.388310 5.246267 0.000000 35 H 2.804265 7.004586 4.399252 3.488744 0.000000 36 H 7.763666 9.348789 8.016674 5.250525 5.199778 37 H 9.098715 9.414828 9.050767 5.696792 6.828831 38 H 10.984087 10.351016 10.832914 7.057629 8.936629 39 H 9.377330 8.350121 9.752875 4.963916 8.038061 40 H 7.067257 7.169755 7.724707 2.691009 5.585013 41 H 3.358322 5.064647 5.006799 3.154352 4.414026 42 H 3.376736 6.943187 5.222291 6.904330 5.947166 43 H 2.129381 6.933893 3.785076 6.532442 4.530475 44 H 2.971963 5.153377 2.541288 3.533727 2.451193 45 H 4.130997 4.682285 3.705193 2.395458 3.255561 46 H 4.353281 7.438495 6.391976 2.552895 3.054031 47 H 4.500951 8.579686 6.691640 3.837269 2.508572 48 H 3.199571 7.595267 5.774934 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844787 10.138238 7.348366 5.422648 42 H 10.993721 12.213758 13.900952 11.566665 9.466221 43 H 9.610341 11.099106 13.062646 11.485678 9.182408 44 H 5.522554 6.719470 8.685146 7.983118 5.777190 45 H 4.826453 5.503138 7.206598 6.318487 4.272249 46 H 5.800016 6.802144 8.358513 6.287314 3.970825 47 H 5.429688 6.936626 8.818337 7.499759 5.133094 48 H 6.718210 8.072404 9.857014 7.990507 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246475 4.715566 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371504 6.436922 6.187930 4.651640 4.331919 47 H 4.720207 6.816435 6.074742 4.766715 4.906403 48 H 3.315799 5.104005 4.705291 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497263179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098742175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2401 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000176 0.000005663 0.000002215 2 9 0.000002900 0.000004305 0.000002013 3 9 -0.000002702 -0.000002462 -0.000001312 4 8 -0.000001049 -0.000001355 -0.000000664 5 7 0.000004676 -0.000001209 0.000000053 6 7 0.000004635 -0.000003793 -0.000000844 7 7 0.000007418 -0.000003137 -0.000000272 8 7 -0.000001351 0.000001250 0.000000312 9 7 -0.000003552 -0.000007525 -0.000003234 10 6 0.000006260 -0.000004619 -0.000001120 11 6 0.000006457 -0.000000977 0.000000435 12 6 0.000003153 0.000000570 0.000000607 13 6 0.000000252 0.000000833 0.000000289 14 6 -0.000001095 0.000003200 0.000001090 15 6 -0.000004070 0.000003374 0.000000790 16 6 -0.000001079 0.000003283 0.000001012 17 6 -0.000000181 0.000004021 0.000001485 18 6 -0.000001212 0.000001679 0.000000777 19 6 -0.000003470 -0.000005731 -0.000002935 20 6 -0.000001681 -0.000000204 -0.000000357 21 6 -0.000000820 -0.000000081 -0.000000084 22 6 -0.000001293 -0.000001952 -0.000000938 23 6 -0.000002638 -0.000004030 -0.000001768 24 6 -0.000003416 -0.000004229 -0.000001906 25 6 -0.000002903 -0.000002353 -0.000001231 26 6 0.000000101 0.000000900 0.000000327 27 6 -0.000001338 -0.000000850 -0.000000414 28 6 -0.000001417 -0.000000707 -0.000000452 29 6 -0.000000077 0.000001027 0.000000380 30 6 0.000001339 0.000002739 0.000001306 31 6 0.000001562 0.000002553 0.000001155 32 1 0.000006597 -0.000006736 -0.000001786 33 1 0.000006896 0.000000898 0.000001190 34 1 -0.000001334 -0.000001187 -0.000000612 35 1 -0.000000115 0.000004756 0.000001838 36 1 0.000000131 0.000004874 0.000001871 37 1 0.000000140 0.000001549 0.000000622 38 1 -0.000000804 -0.000001717 -0.000000805 39 1 -0.000004458 -0.000005815 -0.000002807 40 1 -0.000003500 -0.000002504 -0.000001438 41 1 -0.000002294 -0.000002287 -0.000001166 42 1 -0.000000188 0.000001049 0.000000381 43 1 0.000002431 0.000004170 0.000001894 44 1 0.000004108 0.000002351 0.000001418 45 1 0.000003140 0.000000077 0.000000414 46 1 -0.000005064 0.000001772 0.000000070 47 1 -0.000005014 0.000005060 0.000001349 48 1 -0.000004258 0.000003509 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007525 RMS 0.000002802 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 0.000000052 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 98 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00232 0.00316 0.00377 0.00695 Eigenvalues --- 0.00842 0.01143 0.01381 0.01692 0.01748 Eigenvalues --- 0.01826 0.01894 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02295 Eigenvalues --- 0.02308 0.02313 0.02320 0.02329 0.02561 Eigenvalues --- 0.02612 0.02685 0.03858 0.04547 0.04745 Eigenvalues --- 0.04861 0.04989 0.05384 0.05454 0.05599 Eigenvalues --- 0.05697 0.05953 0.05981 0.06555 0.07024 Eigenvalues --- 0.07584 0.08329 0.08513 0.09608 0.12761 Eigenvalues --- 0.14819 0.15541 0.15853 0.15895 0.15982 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16023 0.16089 0.16162 0.16540 0.17186 Eigenvalues --- 0.19198 0.19533 0.20801 0.22055 0.22224 Eigenvalues --- 0.22839 0.22898 0.23116 0.23674 0.24057 Eigenvalues --- 0.24273 0.24677 0.24968 0.25009 0.25107 Eigenvalues --- 0.25273 0.25762 0.26010 0.26477 0.26565 Eigenvalues --- 0.29599 0.29993 0.30532 0.31283 0.32534 Eigenvalues --- 0.33770 0.34175 0.34825 0.34948 0.34996 Eigenvalues --- 0.35061 0.35124 0.35359 0.35845 0.35950 Eigenvalues --- 0.35990 0.36001 0.36038 0.36081 0.36185 Eigenvalues --- 0.36430 0.36490 0.36654 0.37271 0.38530 Eigenvalues --- 0.39188 0.40369 0.41440 0.42451 0.42942 Eigenvalues --- 0.43164 0.43787 0.46099 0.46224 0.46885 Eigenvalues --- 0.47108 0.47362 0.47631 0.48025 0.48334 Eigenvalues --- 0.48843 0.49530 0.50650 0.52227 0.52842 Eigenvalues --- 0.53564 0.53853 0.54606 0.55812 0.60200 Eigenvalues --- 0.63641 0.67484 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.75341549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66564092D-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 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53994 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69665 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10523 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 0.00000 0.00000 -0.00001 -0.00001 -3.12099 D5 1.24383 0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85098 -0.00000 0.00000 -0.00002 -0.00002 -0.85099 D7 -2.93424 0.00000 0.00000 -0.00002 -0.00002 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00002 0.00002 -1.34735 D15 2.79722 0.00000 0.00000 0.00002 0.00002 2.79724 D16 0.75025 0.00000 0.00000 0.00002 0.00002 0.75027 D17 1.70800 0.00000 0.00000 0.00002 0.00002 1.70802 D18 -0.43059 -0.00000 0.00000 0.00002 0.00002 -0.43057 D19 -2.47756 -0.00000 0.00000 0.00002 0.00002 -2.47754 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 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0.00000 -0.00000 -0.00000 3.13685 D85 0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D93 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.296917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902606 8.103174 6.706981 2 9 0 -1.697882 11.030909 3.033336 3 9 0 2.321158 9.169564 -0.074214 4 8 0 1.177289 8.315269 4.492395 5 7 0 1.079660 11.286673 4.980741 6 7 0 2.365503 11.070289 5.325308 7 7 0 2.158525 13.025102 4.211839 8 7 0 -0.480522 7.326313 6.511781 9 7 0 3.577087 4.015080 12.028588 10 6 0 2.968319 12.140083 4.843917 11 6 0 0.977203 12.448408 4.315636 12 6 0 0.046938 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258151 8.319291 4.395903 15 6 0 -1.262570 7.089624 3.487102 16 6 0 -1.427922 7.895400 5.824343 17 6 0 -2.170545 7.374831 8.072297 18 6 0 -0.877217 7.027829 7.795478 19 6 0 2.820749 4.525202 11.313068 20 6 0 0.069089 6.385300 8.712485 21 6 0 -0.209432 6.270611 10.078572 22 6 0 0.686313 5.659723 10.934052 23 6 0 1.889814 5.153224 10.432556 24 6 0 2.181424 5.264966 9.070399 25 6 0 1.275752 5.875596 8.223233 26 6 0 0.192782 9.629638 2.811920 27 6 0 1.221339 9.171541 1.995034 28 6 0 1.317728 9.627873 0.693654 29 6 0 0.424132 10.533362 0.153402 30 6 0 -0.604213 11.000374 0.960203 31 6 0 -0.697877 10.542432 2.259064 32 1 0 4.029030 12.289415 4.959971 33 1 0 0.037398 12.824352 3.947011 34 1 0 0.991750 7.853977 5.328302 35 1 0 -2.085138 8.975136 4.125341 36 1 0 -2.727378 7.232195 8.982022 37 1 0 -1.127687 6.672288 10.482480 38 1 0 0.464390 5.577739 11.987974 39 1 0 3.110774 4.872526 8.684007 40 1 0 1.494988 5.956876 7.169206 41 1 0 1.937641 8.464613 2.381716 42 1 0 0.534629 10.864796 -0.868132 43 1 0 -1.328729 11.713618 0.596352 44 1 0 -0.907528 10.831526 5.209496 45 1 0 0.199188 9.921043 6.243318 46 1 0 -0.412173 6.452175 3.721661 47 1 0 -2.178120 6.518193 3.627621 48 1 0 -1.197739 7.387457 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849604 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647033 4.215468 4.784576 0.000000 5 N 5.382659 3.401844 5.619256 3.012849 0.000000 6 N 6.202078 4.665382 5.724470 3.113798 1.348681 7 N 7.487734 4.498617 5.767311 4.819135 2.185702 8 N 2.551100 5.225474 7.390690 2.793616 4.523572 9 N 9.328367 12.568283 13.214532 9.002492 10.430022 10 C 7.364469 5.126588 5.781939 4.237991 2.077032 11 C 6.297023 3.287807 5.641615 4.141753 1.342568 12 C 3.966881 2.903770 5.893347 2.414964 1.442451 13 C 3.993466 2.856060 4.868962 1.405055 2.493537 14 C 2.844648 3.066403 5.789331 2.437353 3.822663 15 C 3.752949 3.991131 5.463719 2.909592 5.033112 16 C 1.731159 4.206426 7.104369 2.955926 4.301205 17 C 1.711866 6.243512 9.474286 4.990802 5.951811 18 C 2.538384 6.275041 8.760632 4.097420 5.467162 19 C 8.171580 11.458457 12.308122 7.974155 9.425882 20 C 3.975438 7.546961 9.488415 4.770959 6.242645 21 C 4.688187 8.631991 10.857572 6.108109 7.267084 22 C 6.059614 9.846591 11.669345 6.984836 8.201171 23 C 6.749030 10.107780 11.256520 6.766959 8.246080 24 C 6.283990 9.205502 9.944313 5.592026 7.362075 25 C 4.971901 7.896505 8.988365 4.458795 6.311257 26 C 5.204135 2.363726 3.615442 2.349641 2.869861 27 C 6.352226 3.613471 2.343372 2.640446 3.661735 28 C 7.503068 4.066513 1.344076 4.021577 4.602978 29 C 7.740956 3.611719 2.347437 4.930927 4.929543 30 C 6.833874 2.344125 3.602732 4.781205 4.368309 31 C 5.531254 1.355772 4.055061 3.669369 3.334825 32 H 8.283975 6.171976 6.163872 4.913746 3.115238 33 H 6.208912 2.657525 5.894344 4.682802 2.125880 34 H 4.138703 4.753303 5.717103 0.972602 3.451367 35 H 2.844896 2.359798 6.090115 3.348669 4.011341 36 H 2.442360 7.132809 10.547820 6.047828 6.851465 37 H 4.410461 8.649419 11.383088 6.625211 7.512261 38 H 6.753027 10.705048 12.721838 8.011617 9.059349 39 H 7.106790 9.642559 9.787464 5.758511 7.679901 40 H 4.915189 7.283245 7.966872 3.581657 5.776557 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764901 4.498128 2.587626 5.970624 5.889343 43 H 7.269951 2.557587 4.499282 5.745263 5.020506 44 H 3.696850 2.323809 6.411249 3.345481 2.051439 45 H 3.625019 3.890330 6.706615 2.569227 2.057736 46 H 4.223765 4.805377 5.409617 2.567399 5.213753 47 H 3.538291 4.576943 6.401316 3.903342 5.931480 48 H 4.648415 3.724837 4.678732 3.271876 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688086 0.000000 9 N 9.807032 12.012259 7.606814 0.000000 10 C 1.318932 1.355930 6.152126 10.863046 0.000000 11 C 2.201369 1.318663 5.760544 11.720496 2.082952 12 C 2.440317 3.587320 3.289149 9.910039 3.468047 13 C 3.198276 4.419699 2.953871 9.960628 4.224014 14 C 4.643560 5.818265 2.463260 10.008179 5.715087 15 C 5.691011 6.889051 3.133098 10.287472 6.726701 16 C 4.971824 6.463483 1.301537 8.865645 6.189144 17 C 6.463597 8.097502 2.300813 7.744381 7.716086 18 C 5.740946 7.617445 1.376349 6.843735 7.045211 19 C 8.882494 11.095688 6.465058 1.159414 9.992903 20 C 6.220580 8.289060 2.455744 5.377781 7.515908 21 C 7.229157 9.254670 3.729610 4.819513 8.482359 22 C 7.971946 10.079899 4.867804 3.501348 9.181088 23 C 7.830832 10.036731 5.070827 2.586422 9.011784 24 C 6.910960 9.155645 4.228668 3.501567 8.108612 25 C 6.047344 8.245362 2.849236 4.820622 7.316308 26 C 3.621231 4.165705 4.409945 11.310338 4.258516 27 C 4.000635 4.543399 5.167417 11.524358 4.469935 28 C 4.962924 4.962432 6.510106 12.848692 5.124484 29 C 5.550299 5.068314 7.178617 13.908600 5.572735 30 C 5.279985 4.722858 6.658381 13.739969 5.398626 31 C 4.366323 4.258640 5.336315 12.503009 4.761822 32 H 2.094531 2.144697 6.883063 10.891933 1.077440 33 H 3.224362 2.147002 6.088901 12.467741 3.140536 34 H 3.497410 5.417415 1.961284 8.143398 4.744698 35 H 5.063378 5.866718 3.314891 10.914406 6.005886 36 H 7.351188 8.954578 3.340556 7.705691 8.582088 37 H 7.625039 9.512012 4.075908 5.620152 8.858185 38 H 8.841576 10.899614 5.825724 3.483165 10.018561 39 H 7.088622 9.347275 4.861794 3.484090 8.220947 40 H 5.504975 7.690651 2.492028 5.631989 6.768288 41 H 3.954409 4.918963 4.919418 10.749338 4.542446 42 H 6.461658 5.754135 8.247091 14.916453 6.338510 43 H 6.035250 5.191596 7.413514 14.629782 6.057087 44 H 3.283771 3.899715 3.763615 10.633707 4.107086 45 H 2.618479 4.195365 2.695682 8.930843 3.814518 46 H 5.622646 7.074753 2.924647 9.531981 6.711146 47 H 6.651934 7.841406 3.442858 10.486383 7.718216 48 H 5.879852 6.795544 4.132819 11.228181 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892112 2.503809 1.499649 2.477763 17 C 7.054218 4.644536 4.772237 3.903888 4.682924 18 C 6.703047 4.263527 4.238391 3.656514 4.326016 19 C 10.730326 8.835917 8.881149 8.881425 9.192143 20 C 7.544417 5.242679 5.249812 4.912715 5.438200 21 C 8.531395 6.310025 6.508886 6.131038 6.725129 22 C 9.485478 7.381159 7.567852 7.321314 7.829421 23 C 9.563957 7.548595 7.585016 7.508318 7.869340 24 C 8.698262 6.686705 6.541355 6.558239 6.809088 25 C 7.652470 5.486538 5.287163 5.200073 5.508891 26 C 3.289672 2.527683 1.516852 2.516191 3.004262 27 C 4.022767 3.635859 2.525834 3.555049 3.567975 28 C 4.603273 4.771021 3.793505 4.696188 4.572089 29 C 4.614919 5.106161 4.334264 5.072573 5.081126 30 C 3.982036 4.384010 3.832054 4.406798 4.702405 31 C 3.266209 3.081919 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118961 6.635837 7.563610 33 H 1.077243 2.824366 3.702416 4.709090 5.898181 34 H 4.704732 2.636485 1.919518 2.479504 3.009354 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918835 5.584738 5.821982 4.936891 5.688597 37 H 8.707702 6.489590 6.815524 6.306827 7.009114 38 H 10.311830 8.253962 8.534827 8.253654 8.805284 39 H 9.001598 7.130899 6.869944 7.025349 7.144892 40 H 7.109919 4.979770 4.552340 4.566398 4.737630 41 H 4.531348 3.894747 2.722407 3.780364 3.654288 42 H 5.438304 6.153164 5.413615 6.115858 6.037376 43 H 4.437376 5.042177 4.676267 5.095392 5.453635 44 H 2.639223 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087349 2.157231 2.846470 4.213122 46 H 6.183686 4.175040 2.772091 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714141 3.015030 2.496364 3.708427 1.398899 22 C 5.964677 4.392365 3.763906 2.446755 2.417186 23 C 6.305754 5.195467 4.257322 1.427008 2.791361 24 C 5.521182 4.938357 3.753452 2.446538 2.417687 25 C 4.140547 3.761309 2.479091 3.709132 1.398285 26 C 3.835225 6.192013 5.722775 10.258216 6.734812 27 C 4.828118 7.187918 6.530282 10.534341 7.363081 28 C 6.071575 8.466913 7.874891 11.877217 8.739281 29 C 6.522922 8.911653 8.507855 12.898833 9.517898 30 C 5.829169 8.135099 7.910539 12.682272 9.047106 31 C 4.500106 6.782044 6.560219 11.426407 7.714702 32 H 7.059237 8.501437 7.732764 10.104691 8.038723 33 H 5.474131 7.182637 7.017613 11.440356 8.010752 34 H 2.470341 4.214166 3.203516 7.088258 3.802764 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825390 2.718474 2.721971 4.570558 2.155810 38 H 6.851478 5.050243 4.634620 2.667538 3.396652 39 H 6.157533 5.876057 4.619404 2.667717 3.397226 40 H 3.756320 4.032654 2.677035 4.580276 2.144399 41 H 4.847958 7.102642 6.268700 9.801423 6.920525 42 H 7.580115 9.971414 9.579862 13.921151 10.586352 43 H 6.474605 8.684669 8.601621 13.555054 9.809000 44 H 3.044615 4.662572 4.599601 9.535374 5.744009 45 H 2.631779 3.929884 3.455219 7.854301 4.314532 46 H 2.745162 4.782384 4.140486 8.473162 5.014421 47 H 2.699089 4.526481 4.395805 9.382260 5.560886 48 H 3.427878 5.713605 5.374978 10.150580 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398733 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015551 9.053885 8.999572 7.885025 6.674425 27 C 8.706669 9.619000 9.369392 8.139035 7.046749 28 C 10.083655 11.000485 10.732939 9.484239 8.412841 29 C 10.820418 11.833998 11.694234 10.505090 9.356399 30 C 10.279648 11.387084 11.407664 10.316490 9.085660 31 C 8.923661 10.050485 10.126484 9.084949 7.825974 32 H 8.966082 9.529755 9.243952 8.345786 7.704965 33 H 8.978223 10.028547 10.214693 9.380313 8.252564 34 H 5.149267 6.027643 5.844142 4.703360 3.517851 35 H 6.802476 8.064208 8.377841 7.511492 6.139661 36 H 2.909831 4.235135 5.267317 5.289058 4.294318 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862681 39 H 3.863058 3.400058 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286444 9.087117 8.705379 7.418602 6.423739 42 H 11.894978 12.899898 12.734369 11.525816 10.396841 43 H 10.990525 12.148172 12.253518 11.212304 9.951639 44 H 6.707994 7.877717 8.206619 7.445454 6.197625 45 H 5.310536 6.356031 6.568107 5.796611 4.630842 46 H 6.362734 7.338477 7.212665 6.061783 4.842074 47 H 6.749207 7.894674 8.044773 7.085198 5.784618 48 H 7.780702 8.868340 8.852778 7.736773 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711012 2.385958 1.380407 32 H 5.138612 5.137618 5.712829 6.259562 6.255135 33 H 3.393933 4.307547 4.737199 4.448558 3.558031 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.235000 8.256599 9.528861 9.938523 9.113538 37 H 8.326286 9.154285 10.513641 11.135793 10.472827 38 H 10.034522 10.646466 12.028859 12.830312 12.335259 39 H 8.100999 8.172750 9.469640 10.584627 10.536071 40 H 5.845584 6.097623 7.445832 8.444670 8.270141 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263449 45 H 3.443756 4.433336 5.668849 6.124754 5.451763 46 H 3.360040 3.611724 4.716613 5.485249 5.324344 47 H 3.995952 4.611064 5.522610 5.912993 5.448141 48 H 2.664145 3.038880 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717560 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388307 5.246274 0.000000 35 H 2.804265 7.004577 4.399253 3.488746 0.000000 36 H 7.763679 9.348872 8.016704 5.250542 5.199775 37 H 9.098754 9.414986 9.050838 5.696837 6.828838 38 H 10.984113 10.351139 10.832951 7.057663 8.936632 39 H 9.377288 8.349963 9.752759 4.963876 8.038056 40 H 7.067211 7.169598 7.724593 2.690942 5.585007 41 H 3.358322 5.064624 5.006836 3.154355 4.414025 42 H 3.376736 6.943138 5.222327 6.904331 5.947165 43 H 2.129381 6.933851 3.785095 6.532442 4.530475 44 H 2.971965 5.153378 2.541281 3.533719 2.451192 45 H 4.130996 4.682292 3.705186 2.395449 3.255567 46 H 4.353276 7.438485 6.391990 2.552908 3.054030 47 H 4.500951 8.579677 6.691649 3.837278 2.508573 48 H 3.199569 7.595250 5.774951 3.652600 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263599 0.000000 38 H 4.686188 2.449339 0.000000 39 H 6.304036 4.943501 4.291489 0.000000 40 H 4.768764 4.285794 4.942308 2.466009 0.000000 41 H 8.175897 8.844832 10.138280 7.348347 5.422615 42 H 10.993726 12.213796 13.900985 11.566641 9.466191 43 H 9.610350 11.099142 13.062670 11.485638 9.182367 44 H 5.522589 6.719531 8.685172 7.983023 5.777089 45 H 4.826509 5.503226 7.206643 6.318372 4.272118 46 H 5.800000 6.802138 8.358525 6.287394 3.970913 47 H 5.429649 6.936587 8.818323 7.499843 5.133188 48 H 6.718190 8.072397 9.857022 7.990568 5.625174 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478324 7.181638 6.118503 1.767084 0.000000 46 H 3.371496 6.436914 6.187925 4.651639 4.331924 47 H 4.720203 6.816433 6.074743 4.766714 4.906409 48 H 3.315799 5.104001 4.705287 4.427656 4.776975 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704140 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495116095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096595123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000006 -0.000022 0.000027 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000031 0.000005764 0.000002235 2 9 0.000002853 0.000004369 0.000002047 3 9 -0.000002891 -0.000002357 -0.000001192 4 8 -0.000001067 -0.000001324 -0.000000505 5 7 0.000004855 -0.000001283 0.000000197 6 7 0.000004670 -0.000003659 -0.000000910 7 7 0.000007323 -0.000003036 -0.000000300 8 7 -0.000001629 0.000001378 0.000000141 9 7 -0.000003838 -0.000007353 -0.000003535 10 6 0.000006214 -0.000004960 -0.000000947 11 6 0.000006418 -0.000000903 0.000000219 12 6 0.000003158 0.000000558 0.000000597 13 6 0.000000202 0.000000812 0.000000431 14 6 -0.000001132 0.000003190 0.000001163 15 6 -0.000004063 0.000003446 0.000000904 16 6 -0.000000649 0.000002870 0.000001389 17 6 -0.000000503 0.000004152 0.000001663 18 6 -0.000000935 0.000001739 0.000000035 19 6 -0.000002858 -0.000006146 -0.000002271 20 6 -0.000001525 -0.000000299 -0.000000164 21 6 -0.000000966 0.000000003 -0.000000074 22 6 -0.000001492 -0.000001774 -0.000000902 23 6 -0.000002660 -0.000003979 -0.000001968 24 6 -0.000003604 -0.000004171 -0.000002246 25 6 -0.000002787 -0.000002428 -0.000001337 26 6 0.000000357 0.000000690 0.000000363 27 6 -0.000001129 -0.000000942 -0.000000602 28 6 -0.000001265 -0.000000841 -0.000000486 29 6 -0.000000005 0.000001014 0.000000358 30 6 0.000001361 0.000002784 0.000001111 31 6 0.000001213 0.000002773 0.000001169 32 1 0.000006628 -0.000006673 -0.000001787 33 1 0.000006859 0.000000902 0.000001170 34 1 -0.000001350 -0.000001134 -0.000000726 35 1 -0.000000124 0.000004790 0.000001804 36 1 0.000000119 0.000004842 0.000001983 37 1 0.000000181 0.000001630 0.000000634 38 1 -0.000000780 -0.000001696 -0.000000657 39 1 -0.000004424 -0.000005891 -0.000002796 40 1 -0.000003570 -0.000002547 -0.000001341 41 1 -0.000002345 -0.000002205 -0.000001139 42 1 -0.000000178 0.000001049 0.000000385 43 1 0.000002405 0.000004167 0.000001928 44 1 0.000004040 0.000002356 0.000001408 45 1 0.000003191 0.000000009 0.000000373 46 1 -0.000005081 0.000001776 0.000000060 47 1 -0.000005004 0.000005057 0.000001337 48 1 -0.000004226 0.000003480 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007353 RMS 0.000002806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000078 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 6.14D-11 DEPred=-3.30D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00232 0.00281 0.00354 0.00698 Eigenvalues --- 0.00843 0.01137 0.01371 0.01693 0.01747 Eigenvalues --- 0.01825 0.01891 0.01968 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02307 0.02313 0.02319 0.02329 0.02540 Eigenvalues --- 0.02610 0.02687 0.03842 0.04545 0.04745 Eigenvalues --- 0.04858 0.04987 0.05389 0.05455 0.05598 Eigenvalues --- 0.05696 0.05939 0.05985 0.06548 0.07014 Eigenvalues --- 0.07572 0.08285 0.08492 0.09611 0.12750 Eigenvalues --- 0.14751 0.15531 0.15825 0.15899 0.15983 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16086 0.16161 0.16524 0.17184 Eigenvalues --- 0.19204 0.19530 0.20816 0.22056 0.22240 Eigenvalues --- 0.22821 0.22924 0.23104 0.23675 0.24071 Eigenvalues --- 0.24282 0.24685 0.24967 0.25005 0.25113 Eigenvalues --- 0.25286 0.25760 0.26019 0.26460 0.26517 Eigenvalues --- 0.29557 0.29991 0.30544 0.31271 0.32512 Eigenvalues --- 0.33753 0.34199 0.34819 0.34941 0.34993 Eigenvalues --- 0.35054 0.35123 0.35360 0.35843 0.35951 Eigenvalues --- 0.35989 0.36003 0.36038 0.36078 0.36183 Eigenvalues --- 0.36431 0.36492 0.36648 0.37255 0.38557 Eigenvalues --- 0.39167 0.40327 0.41452 0.42453 0.42927 Eigenvalues --- 0.43200 0.43770 0.46085 0.46218 0.46867 Eigenvalues --- 0.47061 0.47363 0.47634 0.48030 0.48320 Eigenvalues --- 0.48841 0.49489 0.50720 0.52219 0.52850 Eigenvalues --- 0.53536 0.53819 0.54590 0.55824 0.60216 Eigenvalues --- 0.63741 0.67548 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.74746504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43646 0.56354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53994 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.585700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103203 6.706991 2 9 0 -1.697895 11.030897 3.033319 3 9 0 2.321176 9.169569 -0.074201 4 8 0 1.177292 8.315287 4.492406 5 7 0 1.079641 11.286686 4.980747 6 7 0 2.365478 11.070316 5.325346 7 7 0 2.158512 13.025109 4.211843 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577082 4.015041 12.028566 10 6 0 2.968297 12.140106 4.843953 11 6 0 0.977191 12.448409 4.315621 12 6 0 0.046920 10.313811 5.240874 13 6 0 0.063478 9.133609 4.239532 14 6 0 -1.258148 8.319287 4.395901 15 6 0 -1.262552 7.089616 3.487107 16 6 0 -1.427920 7.895402 5.824343 17 6 0 -2.170531 7.374861 8.072307 18 6 0 -0.877212 7.027838 7.795479 19 6 0 2.820745 4.525172 11.313051 20 6 0 0.069093 6.385301 8.712483 21 6 0 -0.209405 6.270649 10.078577 22 6 0 0.686337 5.659751 10.934053 23 6 0 1.889813 5.153205 10.432544 24 6 0 2.181401 5.264910 9.070379 25 6 0 1.275731 5.875550 8.223217 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221347 9.171547 1.995041 28 6 0 1.317739 9.627874 0.693659 29 6 0 0.424138 10.533352 0.153398 30 6 0 -0.604216 11.000359 0.960192 31 6 0 -0.697882 10.542423 2.259055 32 1 0 4.029005 12.289447 4.960029 33 1 0 0.037392 12.824342 3.946969 34 1 0 0.991750 7.853989 5.328309 35 1 0 -2.085139 8.975124 4.125333 36 1 0 -2.727359 7.232237 8.982038 37 1 0 -1.127641 6.672365 10.482494 38 1 0 0.464432 5.577797 11.987981 39 1 0 3.110731 4.872433 8.683977 40 1 0 1.494949 5.956802 7.169185 41 1 0 1.937653 8.464628 2.381730 42 1 0 0.534637 10.864783 -0.868137 43 1 0 -1.328735 11.713596 0.596334 44 1 0 -0.907548 10.831531 5.209482 45 1 0 0.199163 9.921056 6.243318 46 1 0 -0.412152 6.452174 3.721674 47 1 0 -2.178098 6.518179 3.627623 48 1 0 -1.197716 7.387444 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382627 3.401854 5.619261 3.012843 0.000000 6 N 6.202038 4.665398 5.724501 3.113801 1.348681 7 N 7.487705 4.498631 5.767306 4.819122 2.185702 8 N 2.551100 5.225481 7.390686 2.793616 4.523579 9 N 9.328367 12.568297 13.214517 9.002490 10.430043 10 C 7.364432 5.126607 5.781963 4.237987 2.077032 11 C 6.296999 3.287815 5.641598 4.141738 1.342568 12 C 3.966853 2.903771 5.893348 2.414963 1.442451 13 C 3.993454 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789331 2.437354 3.822663 15 C 3.752966 3.991133 5.463719 2.909593 5.033112 16 C 1.731159 4.206427 7.104368 2.955925 4.301200 17 C 1.711866 6.243507 9.474282 4.990793 5.951785 18 C 2.538383 6.275043 8.760626 4.097414 5.467154 19 C 8.171579 11.458470 12.308108 7.974153 9.425900 20 C 3.975438 7.546967 9.488406 4.770954 6.242647 21 C 4.688188 8.631988 10.857554 6.108091 7.267058 22 C 6.059615 9.846591 11.669327 6.984821 8.201154 23 C 6.749029 10.107791 11.256507 6.766956 8.246094 24 C 6.283989 9.205522 9.944308 5.592037 7.362116 25 C 4.971899 7.896524 8.988364 4.458807 6.311296 26 C 5.204128 2.363726 3.615442 2.349641 2.869866 27 C 6.352222 3.613472 2.343372 2.640446 3.661739 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740953 3.611719 2.347437 4.930927 4.929552 30 C 6.833869 2.344125 3.602732 4.781205 4.368320 31 C 5.531247 1.355772 4.055061 3.669369 3.334834 32 H 8.283935 6.171997 6.163911 4.913745 3.115238 33 H 6.208896 2.657522 5.894306 4.682782 2.125880 34 H 4.138694 4.753305 5.717101 0.972602 3.451366 35 H 2.844897 2.359800 6.090116 3.348669 4.011344 36 H 2.442361 7.132802 10.547816 6.047817 6.851433 37 H 4.410462 8.649405 11.383066 6.625184 7.512208 38 H 6.753029 10.705042 12.721815 8.011596 9.059317 39 H 7.106788 9.642588 9.787465 5.758533 7.679966 40 H 4.915185 7.283274 7.966879 3.581690 5.776626 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889352 43 H 7.269945 2.557587 4.499282 5.745263 5.020518 44 H 3.696825 2.323808 6.411247 3.345481 2.051440 45 H 3.624980 3.890330 6.706618 2.569227 2.057734 46 H 4.223780 4.805379 5.409620 2.567401 5.213752 47 H 3.538320 4.576943 6.401316 3.903343 5.931481 48 H 4.648433 3.724839 4.678730 3.271875 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688091 0.000000 9 N 9.807041 12.012279 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863055 0.000000 11 C 2.201369 1.318663 5.760552 11.720523 2.082952 12 C 2.440317 3.587320 3.289160 9.910062 3.468047 13 C 3.198285 4.419695 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715090 15 C 5.691019 6.889050 3.133086 10.287449 6.726706 16 C 4.971815 6.463479 1.301537 8.865644 6.189137 17 C 6.463556 8.097476 2.300814 7.744381 7.716048 18 C 5.740925 7.617436 1.376349 6.843735 7.045192 19 C 8.882499 11.095704 6.465056 1.159414 9.992909 20 C 6.220566 8.289059 2.455743 5.377781 7.515896 21 C 7.229109 9.254639 3.729608 4.819514 8.482311 22 C 7.971908 10.079877 4.867801 3.501348 9.181049 23 C 7.830832 10.036743 5.070826 2.586422 9.011785 24 C 6.910998 9.155687 4.228668 3.501567 8.108651 25 C 6.047380 8.245401 2.849236 4.820621 7.316343 26 C 3.621252 4.165705 4.409946 11.310339 4.258531 27 C 4.000661 4.543394 5.167415 11.524351 4.469953 28 C 4.962955 4.962431 6.510104 12.848683 5.124509 29 C 5.550331 5.068321 7.178616 13.908597 5.572765 30 C 5.280014 4.722871 6.658383 13.739972 5.398655 31 C 4.366347 4.258650 5.336319 12.503015 4.761844 32 H 2.094531 2.144697 6.883061 10.891935 1.077440 33 H 3.224362 2.147002 6.088913 12.467774 3.140536 34 H 3.497413 5.417409 1.961283 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914406 6.005893 36 H 7.351138 8.954545 3.340556 7.705690 8.582041 37 H 7.624960 9.511952 4.075904 5.620153 8.858106 38 H 8.841518 10.899573 5.825722 3.483165 10.018502 39 H 7.088692 9.347344 4.861795 3.484090 8.221019 40 H 5.505051 7.690719 2.492030 5.631989 6.768361 41 H 3.954431 4.918952 4.919414 10.749326 4.542457 42 H 6.461691 5.754144 8.247090 14.916447 6.338543 43 H 6.035277 5.191614 7.413517 14.629789 6.057117 44 H 3.283769 3.899718 3.763631 10.633736 4.107086 45 H 2.618471 4.195365 2.695694 8.930871 3.814513 46 H 5.622652 7.074748 2.924629 9.531949 6.711149 47 H 6.651939 7.841406 3.442845 10.486356 7.718220 48 H 5.879864 6.795543 4.132807 11.228155 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503808 1.499649 2.477763 17 C 7.054200 4.644517 4.772228 3.903888 4.682933 18 C 6.703045 4.263525 4.238388 3.656512 4.326012 19 C 10.730350 8.835938 8.881154 8.881421 9.192122 20 C 7.544423 5.242686 5.249812 4.912713 5.438189 21 C 8.531377 6.310011 6.508875 6.131034 6.725125 22 C 9.485468 7.381153 7.567844 7.321310 7.829412 23 C 9.563976 7.548613 7.585019 7.508315 7.869320 24 C 8.698305 6.686743 6.541370 6.558236 6.809060 25 C 7.652510 5.486576 5.287179 5.200071 5.508864 26 C 3.289662 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525835 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106163 4.334264 5.072573 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118968 6.635842 7.563618 33 H 1.077243 2.824366 3.702402 4.709085 5.898170 34 H 4.704726 2.636489 1.919518 2.479501 3.009347 35 H 4.634413 2.753578 2.157479 1.089607 2.153862 36 H 7.918813 5.584714 5.821972 4.936893 5.688609 37 H 8.707659 6.489554 6.815502 6.306821 7.009119 38 H 10.311806 8.253945 8.534813 8.253649 8.805279 39 H 9.001663 7.130954 6.869969 7.025347 7.144856 40 H 7.109983 4.979830 4.552371 4.566397 4.737592 41 H 4.531328 3.894747 2.722406 3.780364 3.654289 42 H 5.438297 6.153166 5.413616 6.115859 6.037377 43 H 4.437380 5.042179 4.676268 5.095393 5.453635 44 H 2.639228 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427008 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709132 1.398285 26 C 3.835225 6.192007 5.722772 10.258217 6.734811 27 C 4.828118 7.187913 6.530277 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877209 8.739275 29 C 6.522922 8.911649 8.507852 12.898830 9.517895 30 C 5.829170 8.135095 7.910538 12.682275 9.047106 31 C 4.500106 6.782039 6.560218 11.426412 7.714704 32 H 7.059228 8.501393 7.732740 10.104690 8.038704 33 H 5.474132 7.182630 7.017620 11.440386 8.010766 34 H 2.470338 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667716 3.397226 40 H 3.756319 4.032650 2.677034 4.580276 2.144399 41 H 4.847957 7.102636 6.268693 9.801411 6.920517 42 H 7.580115 9.971411 9.579860 13.921146 10.586348 43 H 6.474606 8.684666 8.601621 13.555060 9.809002 44 H 3.044618 4.662559 4.599607 9.535402 5.744023 45 H 2.631770 3.929855 3.455213 7.854327 4.314541 46 H 2.745160 4.782390 4.140478 8.473132 5.014403 47 H 2.699090 4.526498 4.395803 9.382235 5.560875 48 H 3.427878 5.713613 5.374974 10.150556 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999572 7.885035 6.674437 27 C 8.706654 9.618986 9.369385 8.139038 7.046754 28 C 10.083641 11.000470 10.732931 9.484240 8.412844 29 C 10.820406 11.833987 11.694231 10.505095 9.356405 30 C 10.279639 11.387077 11.407667 10.316501 9.085671 31 C 8.923653 10.050480 10.126488 9.084963 7.825988 32 H 8.966024 9.529704 9.243945 8.345822 7.704998 33 H 8.978218 10.028550 10.214719 9.380358 8.252605 34 H 5.149251 6.027630 5.844140 4.703371 3.517864 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286426 9.087098 8.705367 7.418601 6.423741 42 H 11.894966 12.899886 12.734364 11.525820 10.396845 43 H 10.990518 12.148168 12.253522 11.212317 9.951652 44 H 6.707990 7.877721 8.206643 7.445495 6.197665 45 H 5.310519 6.356025 6.568129 5.796658 4.630888 46 H 6.362725 7.338462 7.212637 6.061745 4.842038 47 H 6.749210 7.894670 8.044751 7.085162 5.784583 48 H 7.780697 8.868329 8.852757 7.736744 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138634 5.137645 5.712867 6.259604 6.255172 33 H 3.393907 4.307514 4.737163 4.448526 3.558006 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256593 9.528857 9.938519 9.113534 37 H 8.326265 9.154262 10.513620 11.135774 10.472810 38 H 10.034507 10.646446 12.028839 12.830296 12.335248 39 H 8.101018 8.172761 9.469648 10.584639 10.536089 40 H 5.845608 6.097640 7.445845 8.444685 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668852 6.124756 5.451764 46 H 3.360042 3.611727 4.716616 5.485252 5.324346 47 H 3.995952 4.611064 5.522610 5.912993 5.448140 48 H 2.664145 3.038879 3.795287 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932036 4.152755 0.000000 34 H 4.416203 5.388306 5.246266 0.000000 35 H 2.804265 7.004585 4.399253 3.488745 0.000000 36 H 7.763673 9.348817 8.016695 5.250532 5.199777 37 H 9.098736 9.414894 9.050812 5.696813 6.828836 38 H 10.984102 10.351064 10.832943 7.057645 8.936632 39 H 9.377310 8.350037 9.752821 4.963897 8.038058 40 H 7.067234 7.169673 7.724652 2.690976 5.585009 41 H 3.358322 5.064645 5.006803 3.154352 4.414025 42 H 3.376736 6.943183 5.222295 6.904330 5.947166 43 H 2.129381 6.933889 3.785077 6.532442 4.530476 44 H 2.971964 5.153378 2.541288 3.533724 2.451193 45 H 4.130997 4.682285 3.705193 2.395455 3.255562 46 H 4.353278 7.438491 6.391976 2.552900 3.054031 47 H 4.500951 8.579684 6.691641 3.837272 2.508572 48 H 3.199570 7.595265 5.774935 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844807 10.138256 7.348354 5.422629 42 H 10.993723 12.213777 13.900969 11.566651 9.466204 43 H 9.610346 11.099126 13.062661 11.485658 9.182387 44 H 5.522572 6.719506 8.685165 7.983078 5.777145 45 H 4.826476 5.503183 7.206624 6.318437 4.272190 46 H 5.800009 6.802139 8.358515 6.287347 3.970863 47 H 5.429671 6.936605 8.818327 7.499794 5.133135 48 H 6.718202 8.072399 9.857015 7.990532 5.625139 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371498 6.436916 6.187927 4.651640 4.331920 47 H 4.720203 6.816433 6.074742 4.766716 4.906404 48 H 3.315798 5.104002 4.705288 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495499303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096978328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000013 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 2196. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000088 0.000005714 0.000002208 2 9 0.000002895 0.000004302 0.000002016 3 9 -0.000002764 -0.000002425 -0.000001271 4 8 -0.000001092 -0.000001325 -0.000000636 5 7 0.000004851 -0.000001292 0.000000112 6 7 0.000004546 -0.000003713 -0.000000946 7 7 0.000007431 -0.000003068 -0.000000283 8 7 -0.000001461 0.000001262 0.000000372 9 7 -0.000003674 -0.000007436 -0.000003351 10 6 0.000006240 -0.000004762 -0.000001049 11 6 0.000006447 -0.000000918 0.000000453 12 6 0.000003192 0.000000612 0.000000612 13 6 0.000000285 0.000000692 0.000000310 14 6 -0.000001164 0.000003196 0.000001092 15 6 -0.000004068 0.000003419 0.000000835 16 6 -0.000000886 0.000003158 0.000001113 17 6 -0.000000278 0.000004034 0.000001539 18 6 -0.000001033 0.000001716 0.000000470 19 6 -0.000003115 -0.000005986 -0.000002575 20 6 -0.000001645 -0.000000239 -0.000000262 21 6 -0.000000904 -0.000000011 -0.000000174 22 6 -0.000001439 -0.000001858 -0.000000878 23 6 -0.000002679 -0.000003986 -0.000001890 24 6 -0.000003432 -0.000004218 -0.000002096 25 6 -0.000002962 -0.000002330 -0.000001289 26 6 0.000000151 0.000000861 0.000000343 27 6 -0.000001269 -0.000000870 -0.000000493 28 6 -0.000001331 -0.000000772 -0.000000441 29 6 -0.000000099 0.000001048 0.000000389 30 6 0.000001369 0.000002747 0.000001221 31 6 0.000001432 0.000002647 0.000001176 32 1 0.000006606 -0.000006709 -0.000001801 33 1 0.000006846 0.000000893 0.000001175 34 1 -0.000001335 -0.000001182 -0.000000625 35 1 -0.000000115 0.000004778 0.000001823 36 1 0.000000130 0.000004864 0.000001894 37 1 0.000000177 0.000001570 0.000000628 38 1 -0.000000785 -0.000001714 -0.000000724 39 1 -0.000004428 -0.000005858 -0.000002798 40 1 -0.000003524 -0.000002527 -0.000001393 41 1 -0.000002308 -0.000002272 -0.000001156 42 1 -0.000000185 0.000001051 0.000000377 43 1 0.000002433 0.000004161 0.000001909 44 1 0.000004044 0.000002364 0.000001398 45 1 0.000003137 0.000000063 0.000000427 46 1 -0.000005056 0.000001758 0.000000071 47 1 -0.000005015 0.000005051 0.000001341 48 1 -0.000004252 0.000003509 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007436 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000019 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -1.27D-11 DEPred=-3.59D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00232 0.00306 0.00355 0.00696 Eigenvalues --- 0.00841 0.01141 0.01373 0.01693 0.01748 Eigenvalues --- 0.01827 0.01895 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02240 0.02243 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02295 Eigenvalues --- 0.02308 0.02312 0.02320 0.02330 0.02559 Eigenvalues --- 0.02616 0.02694 0.03866 0.04546 0.04748 Eigenvalues --- 0.04860 0.04991 0.05386 0.05458 0.05600 Eigenvalues --- 0.05697 0.05961 0.05990 0.06557 0.07056 Eigenvalues --- 0.07577 0.08335 0.08516 0.09620 0.12768 Eigenvalues --- 0.14860 0.15535 0.15860 0.15898 0.15983 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16025 0.16089 0.16163 0.16562 0.17196 Eigenvalues --- 0.19216 0.19539 0.20787 0.22055 0.22224 Eigenvalues --- 0.22853 0.22903 0.23121 0.23674 0.24061 Eigenvalues --- 0.24301 0.24664 0.24966 0.25004 0.25103 Eigenvalues --- 0.25283 0.25763 0.26021 0.26498 0.26551 Eigenvalues --- 0.29608 0.29996 0.30543 0.31280 0.32557 Eigenvalues --- 0.33769 0.34164 0.34827 0.34948 0.35001 Eigenvalues --- 0.35060 0.35125 0.35365 0.35847 0.35950 Eigenvalues --- 0.35990 0.36005 0.36039 0.36081 0.36193 Eigenvalues --- 0.36431 0.36493 0.36653 0.37262 0.38524 Eigenvalues --- 0.39189 0.40381 0.41442 0.42463 0.42938 Eigenvalues --- 0.43185 0.43792 0.46095 0.46219 0.46888 Eigenvalues --- 0.47141 0.47382 0.47632 0.48023 0.48327 Eigenvalues --- 0.48844 0.49525 0.50718 0.52235 0.52860 Eigenvalues --- 0.53572 0.53823 0.54604 0.55808 0.60192 Eigenvalues --- 0.63663 0.67451 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.04053444D-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= 1.73670852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00537 -0.00000 0.00000 0.00000 0.00000 0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000019 0.000004 NO Predicted change in Energy=-4.056474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103185 6.706983 2 9 0 -1.697885 11.030905 3.033332 3 9 0 2.321167 9.169571 -0.074209 4 8 0 1.177290 8.315271 4.492397 5 7 0 1.079651 11.286676 4.980743 6 7 0 2.365495 11.070296 5.325312 7 7 0 2.158511 13.025109 4.211844 8 7 0 -0.480523 7.326307 6.511777 9 7 0 3.577085 4.015070 12.028583 10 6 0 2.968307 12.140093 4.843923 11 6 0 0.977191 12.448410 4.315639 12 6 0 0.046933 10.313800 5.240877 13 6 0 0.063481 9.133602 4.239530 14 6 0 -1.258149 8.319286 4.395900 15 6 0 -1.262562 7.089618 3.487101 16 6 0 -1.427922 7.895397 5.824341 17 6 0 -2.170539 7.374843 8.072300 18 6 0 -0.877216 7.027831 7.795477 19 6 0 2.820747 4.525194 11.313064 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209418 6.270635 10.078575 22 6 0 0.686325 5.659744 10.934055 23 6 0 1.889813 5.153219 10.432553 24 6 0 2.181411 5.264937 9.070391 25 6 0 1.275739 5.875569 8.223225 26 6 0 0.192784 9.629637 2.811920 27 6 0 1.221344 9.171544 1.995036 28 6 0 1.317734 9.627877 0.693657 29 6 0 0.424137 10.533364 0.153403 30 6 0 -0.604211 11.000373 0.960202 31 6 0 -0.697876 10.542430 2.259063 32 1 0 4.029018 12.289429 4.959979 33 1 0 0.037385 12.824351 3.947012 34 1 0 0.991750 7.853976 5.328302 35 1 0 -2.085138 8.975129 4.125336 36 1 0 -2.727370 7.232213 8.982028 37 1 0 -1.127663 6.672334 10.482486 38 1 0 0.464412 5.577780 11.987980 39 1 0 3.110750 4.872476 8.683995 40 1 0 1.494966 5.956831 7.169195 41 1 0 1.937646 8.464618 2.381719 42 1 0 0.534636 10.864800 -0.868131 43 1 0 -1.328727 11.713616 0.596350 44 1 0 -0.907535 10.831521 5.209495 45 1 0 0.199184 9.921041 6.243318 46 1 0 -0.412165 6.452171 3.721666 47 1 0 -2.178111 6.518186 3.627617 48 1 0 -1.197726 7.387449 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647030 4.215468 4.784577 0.000000 5 N 5.382644 3.401843 5.619256 3.012849 0.000000 6 N 6.202065 4.665381 5.724469 3.113798 1.348681 7 N 7.487718 4.498615 5.767312 4.819136 2.185702 8 N 2.551100 5.225476 7.390690 2.793616 4.523575 9 N 9.328367 12.568285 13.214529 9.002491 10.430027 10 C 7.364454 5.126587 5.781939 4.237992 2.077032 11 C 6.297007 3.287805 5.641615 4.141753 1.342568 12 C 3.966868 2.903770 5.893347 2.414964 1.442451 13 C 3.993461 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752957 3.991134 5.463721 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301203 17 C 1.711866 6.243507 9.474285 4.990799 5.951798 18 C 2.538384 6.275039 8.760631 4.097418 5.467157 19 C 8.171580 11.458458 12.308120 7.974154 9.425886 20 C 3.975438 7.546960 9.488413 4.770957 6.242644 21 C 4.688187 8.631983 10.857564 6.108099 7.267066 22 C 6.059614 9.846585 11.669338 6.984828 8.201157 23 C 6.749030 10.107781 11.256518 6.766957 8.246083 24 C 6.283990 9.205509 9.944316 5.592032 7.362094 25 C 4.971900 7.896513 8.988369 4.458802 6.311276 26 C 5.204131 2.363726 3.615442 2.349641 2.869861 27 C 6.352225 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602978 29 C 7.740954 3.611719 2.347437 4.930927 4.929543 30 C 6.833871 2.344125 3.602732 4.781205 4.368308 31 C 5.531250 1.355772 4.055061 3.669369 3.334824 32 H 8.283961 6.171974 6.163872 4.913747 3.115238 33 H 6.208895 2.657523 5.894345 4.682802 2.125880 34 H 4.138700 4.753304 5.717103 0.972602 3.451369 35 H 2.844897 2.359799 6.090115 3.348669 4.011341 36 H 2.442361 7.132803 10.547820 6.047824 6.851449 37 H 4.410461 8.649404 11.383077 6.625196 7.512227 38 H 6.753028 10.705037 12.721828 8.011605 9.059326 39 H 7.106789 9.642572 9.787471 5.758524 7.679934 40 H 4.915187 7.283260 7.966882 3.581676 5.776595 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889342 43 H 7.269947 2.557587 4.499282 5.745263 5.020505 44 H 3.696833 2.323810 6.411250 3.345481 2.051439 45 H 3.625005 3.890331 6.706614 2.569225 2.057736 46 H 4.223771 4.805380 5.409624 2.567399 5.213754 47 H 3.538305 4.576944 6.401317 3.903342 5.931480 48 H 4.648424 3.724841 4.678732 3.271873 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688089 0.000000 9 N 9.807039 12.012267 7.606814 0.000000 10 C 1.318932 1.355930 6.152130 10.863054 0.000000 11 C 2.201369 1.318663 5.760547 11.720503 2.082952 12 C 2.440317 3.587320 3.289151 9.910042 3.468047 13 C 3.198277 4.419700 2.953872 9.960628 4.224014 14 C 4.643561 5.818265 2.463259 10.008177 5.715087 15 C 5.691011 6.889052 3.133093 10.287465 6.726702 16 C 4.971823 6.463481 1.301537 8.865645 6.189143 17 C 6.463585 8.097487 2.300813 7.744381 7.716072 18 C 5.740942 7.617440 1.376349 6.843735 7.045207 19 C 8.882500 11.095694 6.465058 1.159414 9.992910 20 C 6.220579 8.289059 2.455744 5.377781 7.515907 21 C 7.229138 9.254649 3.729609 4.819514 8.482338 22 C 7.971931 10.079883 4.867802 3.501348 9.181071 23 C 7.830836 10.036736 5.070827 2.586422 9.011789 24 C 6.910985 9.155669 4.228669 3.501567 8.108638 25 C 6.047368 8.245385 2.849237 4.820622 7.316333 26 C 3.621230 4.165705 4.409945 11.310338 4.258516 27 C 4.000635 4.543400 5.167417 11.524357 4.469935 28 C 4.962923 4.962432 6.510106 12.848690 5.124483 29 C 5.550298 5.068313 7.178617 13.908599 5.572734 30 C 5.279984 4.722856 6.658382 13.739969 5.398624 31 C 4.366322 4.258639 5.336316 12.503009 4.761821 32 H 2.094531 2.144697 6.883067 10.891943 1.077440 33 H 3.224362 2.147002 6.088903 12.467746 3.140536 34 H 3.497414 5.417419 1.961284 8.143398 4.744703 35 H 5.063378 5.866718 3.314892 10.914406 6.005887 36 H 7.351172 8.954559 3.340556 7.705690 8.582071 37 H 7.625003 9.511973 4.075905 5.620153 8.858146 38 H 8.841550 10.899586 5.825723 3.483165 10.018533 39 H 7.088662 9.347315 4.861795 3.484090 8.220991 40 H 5.505020 7.690693 2.492030 5.631990 6.768334 41 H 3.954409 4.918965 4.919418 10.749336 4.542447 42 H 6.461656 5.754133 8.247092 14.916451 6.338508 43 H 6.035248 5.191594 7.413515 14.629783 6.057084 44 H 3.283771 3.899715 3.763616 10.633709 4.107086 45 H 2.618478 4.195365 2.695685 8.930846 3.814517 46 H 5.622647 7.074755 2.924638 9.531970 6.711148 47 H 6.651934 7.841407 3.442854 10.486377 7.718216 48 H 5.879850 6.795544 4.132813 11.228172 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892110 2.503808 1.499649 2.477763 17 C 7.054204 4.644525 4.772232 3.903888 4.682928 18 C 6.703042 4.263523 4.238388 3.656513 4.326015 19 C 10.730332 8.835919 8.881150 8.881424 9.192136 20 C 7.544415 5.242677 5.249810 4.912714 5.438197 21 C 8.531376 6.310010 6.508878 6.131035 6.725129 22 C 9.485463 7.381147 7.567845 7.321312 7.829419 23 C 9.563960 7.548597 7.585016 7.508317 7.869333 24 C 8.698282 6.686718 6.541362 6.558238 6.809077 25 C 7.652490 5.486553 5.287170 5.200073 5.508880 26 C 3.289672 2.527683 1.516852 2.516191 3.004263 27 C 4.022768 3.635859 2.525834 3.555049 3.567977 28 C 4.603274 4.771021 3.793505 4.696189 4.572091 29 C 4.614919 5.106161 4.334264 5.072574 5.081130 30 C 3.982035 4.384010 3.832055 4.406799 4.702409 31 C 3.266208 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702415 4.709089 5.898181 34 H 4.704734 2.636486 1.919518 2.479502 3.009349 35 H 4.634410 2.753579 2.157479 1.089607 2.153862 36 H 7.918818 5.584724 5.821976 4.936892 5.688603 37 H 8.707667 6.489563 6.815509 6.306822 7.009118 38 H 10.311805 8.253944 8.534816 8.253651 8.805285 39 H 9.001632 7.130922 6.869957 7.025349 7.144878 40 H 7.109956 4.979798 4.552357 4.566399 4.737613 41 H 4.531348 3.894747 2.722407 3.780364 3.654289 42 H 5.438303 6.153164 5.413616 6.115859 6.037380 43 H 4.437374 5.042177 4.676267 5.095393 5.453638 44 H 2.639224 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087350 2.157230 2.846470 4.213121 46 H 6.183688 4.175039 2.772092 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258215 6.734811 27 C 4.828119 7.187916 6.530281 10.534339 7.363080 28 C 6.071576 8.466911 7.874890 11.877215 8.739280 29 C 6.522923 8.911651 8.507853 12.898832 9.517896 30 C 5.829170 8.135096 7.910537 12.682272 9.047105 31 C 4.500106 6.782040 6.560217 11.426407 7.714701 32 H 7.059237 8.501424 7.732761 10.104700 8.038722 33 H 5.474128 7.182623 7.017608 11.440360 8.010749 34 H 2.470340 4.214163 3.203514 7.088258 3.802762 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721970 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876056 4.619404 2.667717 3.397226 40 H 3.756320 4.032652 2.677034 4.580276 2.144399 41 H 4.847959 7.102641 6.268698 9.801421 6.920523 42 H 7.580116 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684666 8.601620 13.555054 9.808999 44 H 3.044612 4.662558 4.599595 9.535376 5.744006 45 H 2.631777 3.929871 3.455213 7.854304 4.314530 46 H 2.745160 4.782386 4.140482 8.473151 5.014413 47 H 2.699090 4.526491 4.395807 9.382254 5.560885 48 H 3.427878 5.713609 5.374976 10.150571 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015543 9.053878 8.999571 7.885031 6.674432 27 C 8.706661 9.618993 9.369390 8.139039 7.046754 28 C 10.083648 11.000477 10.732937 9.484243 8.412846 29 C 10.820410 11.833991 11.694233 10.505094 9.356405 30 C 10.279640 11.387077 11.407664 10.316496 9.085666 31 C 8.923653 10.050478 10.126484 9.084956 7.825981 32 H 8.966061 9.529737 9.243958 8.345815 7.704993 33 H 8.978205 10.028533 10.214695 9.380331 8.252581 34 H 5.149259 6.027637 5.844141 4.703366 3.517858 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909833 4.235136 5.267316 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286436 9.087110 8.705376 7.418606 6.423744 42 H 11.894970 12.899891 12.734367 11.525821 10.396846 43 H 10.990517 12.148165 12.253517 11.212310 9.951646 44 H 6.707979 7.877705 8.206619 7.445466 6.197637 45 H 5.310519 6.356018 6.568108 5.796626 4.630858 46 H 6.362731 7.338472 7.212654 6.061767 4.842058 47 H 6.749214 7.894678 8.044768 7.085186 5.784605 48 H 7.780701 8.868336 8.852770 7.736761 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137618 5.712829 6.259560 6.255133 33 H 3.393933 4.307548 4.737200 4.448558 3.558031 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234996 8.256597 9.528860 9.938521 9.113535 37 H 8.326272 9.154272 10.513629 11.135780 10.472813 38 H 10.034511 10.646456 12.028848 12.830302 12.335249 39 H 8.101010 8.172760 9.469649 10.584637 10.536082 40 H 5.845599 6.097636 7.445844 8.444682 8.270154 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611729 4.716620 5.485256 5.324350 47 H 3.995952 4.611065 5.522612 5.912995 5.448143 48 H 2.664145 3.038879 3.795289 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717559 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388312 5.246275 0.000000 35 H 2.804265 7.004578 4.399252 3.488746 0.000000 36 H 7.763674 9.348855 8.016687 5.250538 5.199776 37 H 9.098739 9.414946 9.050805 5.696824 6.828835 38 H 10.984102 10.351109 10.832928 7.057654 8.936630 39 H 9.377300 8.350012 9.752789 4.963887 8.038058 40 H 7.067225 7.169648 7.724625 2.690961 5.585010 41 H 3.358322 5.064626 5.006836 3.154354 4.414024 42 H 3.376736 6.943135 5.222327 6.904331 5.947165 43 H 2.129381 6.933848 3.785093 6.532442 4.530475 44 H 2.971966 5.153378 2.541281 3.533719 2.451192 45 H 4.130997 4.682291 3.705187 2.395449 3.255568 46 H 4.353281 7.438488 6.391992 2.552903 3.054030 47 H 4.500952 8.579678 6.691648 3.837275 2.508572 48 H 3.199572 7.595249 5.774952 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844819 10.138269 7.348356 5.422627 42 H 10.993725 12.213784 13.900975 11.566650 9.466202 43 H 9.610346 11.099128 13.062659 11.485649 9.182380 44 H 5.522574 6.719503 8.685154 7.983043 5.777113 45 H 4.826494 5.503196 7.206623 6.318396 4.272149 46 H 5.800004 6.802140 8.358523 6.287374 3.970890 47 H 5.429662 6.936601 8.818331 7.499825 5.133166 48 H 6.718197 8.072399 9.857021 7.990553 5.625158 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371500 6.436921 6.187931 4.651638 4.331921 47 H 4.720203 6.816435 6.074744 4.766714 4.906409 48 H 3.315796 5.104005 4.705293 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497220625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098699613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000011 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000119 0.000005704 0.000002239 2 9 0.000002903 0.000004296 0.000002018 3 9 -0.000002808 -0.000002404 -0.000001236 4 8 -0.000001059 -0.000001358 -0.000000631 5 7 0.000004678 -0.000001310 0.000000125 6 7 0.000004631 -0.000003678 -0.000000841 7 7 0.000007420 -0.000003089 -0.000000307 8 7 -0.000001503 0.000001306 0.000000230 9 7 -0.000003669 -0.000007464 -0.000003365 10 6 0.000006283 -0.000004752 -0.000001054 11 6 0.000006428 -0.000000937 0.000000332 12 6 0.000003130 0.000000599 0.000000615 13 6 0.000000202 0.000000850 0.000000381 14 6 -0.000001123 0.000003173 0.000001084 15 6 -0.000004059 0.000003375 0.000000810 16 6 -0.000000836 0.000003134 0.000001175 17 6 -0.000000312 0.000004098 0.000001584 18 6 -0.000001117 0.000001721 0.000000418 19 6 -0.000003151 -0.000005945 -0.000002581 20 6 -0.000001582 -0.000000266 -0.000000267 21 6 -0.000000868 -0.000000035 -0.000000060 22 6 -0.000001427 -0.000001843 -0.000000874 23 6 -0.000002699 -0.000003972 -0.000001914 24 6 -0.000003488 -0.000004208 -0.000002125 25 6 -0.000002870 -0.000002391 -0.000001264 26 6 0.000000203 0.000000802 0.000000354 27 6 -0.000001265 -0.000000859 -0.000000513 28 6 -0.000001319 -0.000000763 -0.000000511 29 6 -0.000000052 0.000001001 0.000000401 30 6 0.000001359 0.000002756 0.000001198 31 6 0.000001409 0.000002642 0.000001206 32 1 0.000006601 -0.000006712 -0.000001779 33 1 0.000006888 0.000000889 0.000001180 34 1 -0.000001332 -0.000001172 -0.000000640 35 1 -0.000000108 0.000004770 0.000001832 36 1 0.000000129 0.000004857 0.000001903 37 1 0.000000168 0.000001589 0.000000630 38 1 -0.000000776 -0.000001700 -0.000000753 39 1 -0.000004451 -0.000005870 -0.000002795 40 1 -0.000003538 -0.000002540 -0.000001392 41 1 -0.000002309 -0.000002263 -0.000001144 42 1 -0.000000186 0.000001049 0.000000385 43 1 0.000002413 0.000004172 0.000001901 44 1 0.000004134 0.000002345 0.000001422 45 1 0.000003151 0.000000063 0.000000376 46 1 -0.000005083 0.000001778 0.000000062 47 1 -0.000005009 0.000005063 0.000001344 48 1 -0.000004248 0.000003500 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002803 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 0.000000029 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= -1.50D-11 DEPred=-4.06D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00210 0.00229 0.00290 0.00353 0.00695 Eigenvalues --- 0.00858 0.01138 0.01373 0.01693 0.01744 Eigenvalues --- 0.01824 0.01892 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02307 0.02312 0.02320 0.02330 0.02552 Eigenvalues --- 0.02613 0.02686 0.03841 0.04546 0.04747 Eigenvalues --- 0.04846 0.04989 0.05398 0.05456 0.05599 Eigenvalues --- 0.05697 0.05949 0.05988 0.06552 0.06985 Eigenvalues --- 0.07582 0.08311 0.08493 0.09612 0.12764 Eigenvalues --- 0.14769 0.15510 0.15847 0.15899 0.15983 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16023 0.16089 0.16161 0.16550 0.17188 Eigenvalues --- 0.19196 0.19536 0.20852 0.22055 0.22224 Eigenvalues --- 0.22825 0.22911 0.23099 0.23672 0.24090 Eigenvalues --- 0.24306 0.24726 0.24968 0.25006 0.25104 Eigenvalues --- 0.25306 0.25761 0.26014 0.26442 0.26574 Eigenvalues --- 0.29567 0.30000 0.30542 0.31304 0.32531 Eigenvalues --- 0.33766 0.34181 0.34817 0.34943 0.34996 Eigenvalues --- 0.35056 0.35130 0.35370 0.35846 0.35950 Eigenvalues --- 0.35990 0.36004 0.36039 0.36078 0.36180 Eigenvalues --- 0.36430 0.36491 0.36651 0.37306 0.38521 Eigenvalues --- 0.39249 0.40392 0.41439 0.42468 0.42930 Eigenvalues --- 0.43182 0.43835 0.46101 0.46216 0.46895 Eigenvalues --- 0.47088 0.47372 0.47639 0.48026 0.48323 Eigenvalues --- 0.48842 0.49480 0.50768 0.52130 0.52843 Eigenvalues --- 0.53571 0.53832 0.54599 0.55759 0.60173 Eigenvalues --- 0.63697 0.67163 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.19111950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10422461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 -0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85099 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93426 -0.00000 0.00000 0.00001 0.00001 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07200 D13 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00002 -0.00002 -1.34737 D15 2.79724 -0.00000 0.00000 -0.00002 -0.00002 2.79722 D16 0.75027 -0.00000 0.00000 -0.00003 -0.00003 0.75025 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43057 -0.00000 0.00000 -0.00002 -0.00002 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00002 -0.00002 -2.47757 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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D47 -1.02144 -0.00000 0.00000 -0.00000 -0.00000 -1.02144 D48 0.08549 -0.00000 0.00000 0.00000 0.00000 0.08549 D49 -3.06278 -0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 0.00000 0.00000 0.00000 0.00000 2.17400 D51 -0.97428 0.00000 0.00000 -0.00000 -0.00000 -0.97428 D52 -2.00618 -0.00000 0.00000 -0.00000 -0.00000 -2.00618 D53 1.12873 -0.00000 0.00000 -0.00000 -0.00000 1.12873 D54 1.02062 -0.00000 0.00000 0.00000 0.00000 1.02062 D55 3.11470 -0.00000 0.00000 0.00000 0.00000 3.11470 D56 -1.07335 -0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10456 0.00000 0.00000 0.00000 0.00000 -1.10455 D58 0.98953 0.00000 0.00000 0.00000 0.00000 0.98953 D59 3.08466 0.00000 0.00000 0.00000 0.00000 3.08467 D60 3.09661 -0.00000 0.00000 0.00000 0.00000 3.09661 D61 -1.09250 -0.00000 0.00000 0.00000 0.00000 -1.09249 D62 1.00264 -0.00000 0.00000 0.00000 0.00000 1.00264 D63 2.29998 -0.00000 0.00000 -0.00003 -0.00003 2.29995 D64 -0.85168 -0.00000 0.00000 -0.00002 -0.00002 -0.85170 D65 -1.84296 -0.00000 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0.00000 0.00000 0.00000 0.00217 D84 3.13685 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 -0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000036 0.000004 NO Predicted change in Energy=-1.493522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706996 2 9 0 -1.697902 11.030889 3.033311 3 9 0 2.321188 9.169575 -0.074193 4 8 0 1.177294 8.315295 4.492412 5 7 0 1.079630 11.286692 4.980749 6 7 0 2.365464 11.070329 5.325362 7 7 0 2.158502 13.025116 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577078 4.015021 12.028556 10 6 0 2.968285 12.140119 4.843969 11 6 0 0.977182 12.448411 4.315616 12 6 0 0.046910 10.313816 5.240872 13 6 0 0.063477 9.133612 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262542 7.089611 3.487108 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820743 4.525156 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209389 6.270675 10.078581 22 6 0 0.686352 5.659772 10.934055 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181385 5.264874 9.070368 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627876 0.693663 29 6 0 0.424142 10.533349 0.153398 30 6 0 -0.604216 11.000352 0.960187 31 6 0 -0.697884 10.542418 2.259050 32 1 0 4.028990 12.289465 4.960054 33 1 0 0.037385 12.824338 3.946953 34 1 0 0.991750 7.853995 5.328313 35 1 0 -2.085140 8.975117 4.125329 36 1 0 -2.727350 7.232256 8.982045 37 1 0 -1.127611 6.672415 10.482502 38 1 0 0.464459 5.577837 11.987987 39 1 0 3.110704 4.872374 8.683961 40 1 0 1.494923 5.956753 7.169172 41 1 0 1.937661 8.464636 2.381738 42 1 0 0.534644 10.864778 -0.868138 43 1 0 -1.328737 11.713585 0.596326 44 1 0 -0.907559 10.831532 5.209476 45 1 0 0.199150 9.921062 6.243318 46 1 0 -0.412141 6.452173 3.721681 47 1 0 -2.178087 6.518172 3.627621 48 1 0 -1.197703 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401858 5.619261 3.012841 0.000000 6 N 6.202019 4.665405 5.724511 3.113803 1.348681 7 N 7.487689 4.498637 5.767304 4.819118 2.185702 8 N 2.551100 5.225484 7.390684 2.793615 4.523582 9 N 9.328367 12.568304 13.214509 9.002489 10.430054 10 C 7.364414 5.126614 5.781971 4.237985 2.077032 11 C 6.296986 3.287819 5.641591 4.141733 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955923 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951771 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458476 12.308100 7.974151 9.425910 20 C 3.975438 7.546969 9.488402 4.770951 6.242647 21 C 4.688189 8.631983 10.857544 6.108080 7.267041 22 C 6.059615 9.846589 11.669316 6.984812 8.201143 23 C 6.749029 10.107796 11.256501 6.766954 8.246101 24 C 6.283988 9.205534 9.944307 5.592044 7.362142 25 C 4.971898 7.896536 8.988364 4.458815 6.311321 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021578 4.602986 29 C 7.740951 3.611719 2.347437 4.930927 4.929555 30 C 6.833866 2.344125 3.602732 4.781205 4.368324 31 C 5.531242 1.355772 4.055061 3.669369 3.334838 32 H 8.283915 6.172005 6.163924 4.913745 3.115238 33 H 6.208886 2.657522 5.894291 4.682775 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132798 10.547815 6.047811 6.851417 37 H 4.410463 8.649392 11.383051 6.625166 7.512174 38 H 6.753030 10.705036 12.721801 8.011583 9.059296 39 H 7.106786 9.642605 9.787468 5.758547 7.680007 40 H 4.915183 7.283291 7.966886 3.581711 5.776670 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889355 43 H 7.269942 2.557587 4.499282 5.745263 5.020522 44 H 3.696811 2.323807 6.411246 3.345481 2.051440 45 H 3.624960 3.890330 6.706618 2.569227 2.057734 46 H 4.223788 4.805379 5.409623 2.567402 5.213752 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648442 3.724839 4.678731 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688093 0.000000 9 N 9.807048 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863064 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289166 9.910073 3.468047 13 C 3.198288 4.419694 2.953876 9.960635 4.224019 14 C 4.643566 5.818266 2.463258 10.008173 5.715091 15 C 5.691021 6.889049 3.133080 10.287437 6.726708 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463537 8.097462 2.300814 7.744381 7.716030 18 C 5.740916 7.617432 1.376349 6.843734 7.045184 19 C 8.882505 11.095715 6.465056 1.159414 9.992915 20 C 6.220561 8.289058 2.455743 5.377781 7.515892 21 C 7.229083 9.254618 3.729607 4.819514 8.482284 22 C 7.971887 10.079862 4.867800 3.501348 9.181028 23 C 7.830835 10.036750 5.070825 2.586423 9.011788 24 C 6.911024 9.155715 4.228668 3.501567 8.108677 25 C 6.047405 8.245427 2.849237 4.820622 7.316368 26 C 3.621260 4.165705 4.409946 11.310339 4.258537 27 C 4.000670 4.543392 5.167414 11.524348 4.469959 28 C 4.962965 4.962430 6.510103 12.848678 5.124518 29 C 5.550342 5.068324 7.178616 13.908594 5.572776 30 C 5.280024 4.722876 6.658384 13.739974 5.398666 31 C 4.366355 4.258654 5.336320 12.503018 4.761853 32 H 2.094531 2.144697 6.883060 10.891941 1.077440 33 H 3.224362 2.147002 6.088919 12.467791 3.140536 34 H 3.497414 5.417407 1.961282 8.143397 4.744696 35 H 5.063385 5.866726 3.314893 10.914407 6.005895 36 H 7.351115 8.954528 3.340556 7.705689 8.582019 37 H 7.624915 9.511913 4.075901 5.620154 8.858059 38 H 8.841485 10.899546 5.825720 3.483165 10.018467 39 H 7.088739 9.347390 4.861796 3.484089 8.221067 40 H 5.505101 7.690765 2.492032 5.631990 6.768410 41 H 3.954437 4.918947 4.919412 10.749319 4.542460 42 H 6.461702 5.754147 8.247089 14.916444 6.338554 43 H 6.035287 5.191622 7.413518 14.629792 6.057128 44 H 3.283769 3.899718 3.763639 10.633751 4.107086 45 H 2.618468 4.195365 2.695700 8.930885 3.814512 46 H 5.622655 7.074747 2.924620 9.531934 6.711150 47 H 6.651941 7.841406 3.442840 10.486343 7.718221 48 H 5.879868 6.795543 4.132802 11.228143 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644506 4.772223 3.903889 4.682937 18 C 6.703043 4.263524 4.238386 3.656512 4.326010 19 C 10.730362 8.835948 8.881156 8.881419 9.192111 20 C 7.544426 5.242689 5.249811 4.912712 5.438184 21 C 8.531362 6.310000 6.508867 6.131032 6.725125 22 C 9.485459 7.381147 7.567837 7.321308 7.829409 23 C 9.563985 7.548622 7.585020 7.508313 7.869310 24 C 8.698332 6.686765 6.541379 6.558235 6.809045 25 C 7.652536 5.486598 5.287188 5.200071 5.508850 26 C 3.289659 2.527684 1.516853 2.516192 3.004263 27 C 4.022745 3.635860 2.525835 3.555050 3.567977 28 C 4.603254 4.771022 3.793505 4.696189 4.572090 29 C 4.614909 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704724 2.636491 1.919519 2.479500 3.009344 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584702 5.821966 4.936893 5.688615 37 H 8.707628 6.489529 6.815486 6.306817 7.009123 38 H 10.311787 8.253932 8.534803 8.253647 8.805279 39 H 9.001705 7.130987 6.869984 7.025347 7.144837 40 H 7.110026 4.979867 4.552390 4.566397 4.737571 41 H 4.531321 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153166 5.413616 6.115859 6.037378 43 H 4.437382 5.042179 4.676268 5.095393 5.453635 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846464 4.213116 46 H 6.183676 4.175040 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466907 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560217 11.426415 7.714704 32 H 7.059224 8.501372 7.732729 10.104693 8.038696 33 H 5.474132 7.182625 7.017621 11.440401 8.010772 34 H 2.470336 4.214151 3.203505 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474606 8.684663 8.601621 13.555063 9.809003 44 H 3.044618 4.662552 4.599608 9.535416 5.744030 45 H 2.631766 3.929840 3.455210 7.854341 4.314545 46 H 2.745159 4.782393 4.140473 8.473117 5.014395 47 H 2.699092 4.526508 4.395804 9.382223 5.560871 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139040 7.046758 28 C 10.083631 11.000461 10.732927 9.484242 8.412847 29 C 10.820398 11.833980 11.694228 10.505098 9.356409 30 C 10.279633 11.387072 11.407667 10.316507 9.085678 31 C 8.923647 10.050475 10.126490 9.084971 7.825996 32 H 8.965992 9.529677 9.243945 8.345849 7.705023 33 H 8.978210 10.028547 10.214731 9.380384 8.252630 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705361 7.418602 6.423743 42 H 11.894958 12.899878 12.734361 11.525822 10.396849 43 H 10.990513 12.148164 12.253524 11.212325 9.951659 44 H 6.707984 7.877719 8.206655 7.445519 6.197688 45 H 5.310506 6.356019 6.568140 5.796685 4.630915 46 H 6.362722 7.338455 7.212624 6.061725 4.842019 47 H 6.749215 7.894671 8.044741 7.085143 5.784564 48 H 7.780695 8.868325 8.852747 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138642 5.137654 5.712880 6.259618 6.255186 33 H 3.393898 4.307502 4.737150 4.448514 3.557998 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528855 9.938517 9.113532 37 H 8.326251 9.154247 10.513606 11.135760 10.472797 38 H 10.034496 10.646434 12.028826 12.830285 12.335239 39 H 8.101031 8.172769 9.469654 10.584647 10.536101 40 H 5.845623 6.097651 7.445854 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124757 5.451765 46 H 3.360043 3.611730 4.716619 5.485254 5.324348 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214910 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388306 5.246263 0.000000 35 H 2.804266 7.004588 4.399253 3.488744 0.000000 36 H 7.763669 9.348792 8.016688 5.250526 5.199778 37 H 9.098723 9.414841 9.050789 5.696797 6.828833 38 H 10.984093 10.351023 10.832931 7.057633 8.936630 39 H 9.377324 8.350088 9.752859 4.963910 8.038060 40 H 7.067250 7.169724 7.724690 2.690998 5.585012 41 H 3.358322 5.064651 5.006790 3.154352 4.414026 42 H 3.376736 6.943199 5.222283 6.904329 5.947167 43 H 2.129381 6.933903 3.785071 6.532442 4.530476 44 H 2.971962 5.153377 2.541290 3.533727 2.451193 45 H 4.130997 4.682283 3.705195 2.395458 3.255560 46 H 4.353279 7.438494 6.391972 2.552897 3.054031 47 H 4.500950 8.579686 6.691638 3.837270 2.508572 48 H 3.199569 7.595269 5.774929 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138242 7.348359 5.422639 42 H 10.993722 12.213764 13.900957 11.566658 9.466213 43 H 9.610344 11.099114 13.062653 11.485671 9.182401 44 H 5.522564 6.719486 8.685157 7.983110 5.777180 45 H 4.826459 5.503153 7.206609 6.318476 4.272234 46 H 5.800013 6.802141 8.358511 6.287322 3.970835 47 H 5.429683 6.936619 8.818333 7.499768 5.133106 48 H 6.718208 8.072402 9.857013 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651641 4.331919 47 H 4.720205 6.816432 6.074740 4.766717 4.906403 48 H 3.315797 5.104002 4.705288 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496259350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097738363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000007 0.000015 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000005706 0.000002235 2 9 0.000002859 0.000004321 0.000002049 3 9 -0.000002803 -0.000002420 -0.000001231 4 8 -0.000000965 -0.000001301 -0.000000757 5 7 0.000004938 -0.000001234 0.000000115 6 7 0.000004881 -0.000003825 -0.000000898 7 7 0.000007312 -0.000003172 -0.000000223 8 7 -0.000001426 0.000001140 0.000000653 9 7 -0.000003683 -0.000007432 -0.000003351 10 6 0.000006012 -0.000004774 -0.000001072 11 6 0.000006520 -0.000000643 0.000000314 12 6 0.000003076 0.000000523 0.000000624 13 6 0.000000257 0.000000514 0.000000422 14 6 -0.000001082 0.000003234 0.000000998 15 6 -0.000004079 0.000003392 0.000000822 16 6 -0.000000916 0.000003210 0.000001155 17 6 -0.000000130 0.000003969 0.000001459 18 6 -0.000000994 0.000001741 0.000000481 19 6 -0.000003002 -0.000006044 -0.000002485 20 6 -0.000001696 -0.000000220 -0.000000277 21 6 -0.000000907 0.000000016 -0.000000348 22 6 -0.000001597 -0.000001812 -0.000000843 23 6 -0.000002667 -0.000003991 -0.000001927 24 6 -0.000003373 -0.000004197 -0.000002203 25 6 -0.000003106 -0.000002253 -0.000001248 26 6 0.000000207 0.000000828 0.000000423 27 6 -0.000001103 -0.000000945 -0.000000640 28 6 -0.000001392 -0.000000711 -0.000000468 29 6 -0.000000070 0.000000998 0.000000461 30 6 0.000001453 0.000002742 0.000001110 31 6 0.000001243 0.000002849 0.000001061 32 1 0.000006592 -0.000006740 -0.000001812 33 1 0.000006835 0.000000905 0.000001201 34 1 -0.000001397 -0.000001216 -0.000000553 35 1 -0.000000159 0.000004832 0.000001802 36 1 0.000000124 0.000004896 0.000001855 37 1 0.000000198 0.000001508 0.000000637 38 1 -0.000000784 -0.000001741 -0.000000691 39 1 -0.000004399 -0.000005850 -0.000002787 40 1 -0.000003485 -0.000002526 -0.000001376 41 1 -0.000002335 -0.000002277 -0.000001140 42 1 -0.000000198 0.000001049 0.000000406 43 1 0.000002450 0.000004145 0.000001933 44 1 0.000003988 0.000002389 0.000001374 45 1 0.000003148 0.000000056 0.000000486 46 1 -0.000005032 0.000001768 0.000000089 47 1 -0.000005023 0.000005058 0.000001354 48 1 -0.000004260 0.000003533 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007432 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000075 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -7.73D-12 DEPred=-1.49D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00131 0.00233 0.00319 0.00389 0.00697 Eigenvalues --- 0.00865 0.01151 0.01386 0.01694 0.01750 Eigenvalues --- 0.01827 0.01900 0.01971 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02243 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02294 Eigenvalues --- 0.02309 0.02313 0.02321 0.02331 0.02571 Eigenvalues --- 0.02620 0.02701 0.03867 0.04547 0.04746 Eigenvalues --- 0.04851 0.04992 0.05395 0.05463 0.05605 Eigenvalues --- 0.05698 0.05971 0.06012 0.06570 0.07068 Eigenvalues --- 0.07587 0.08312 0.08565 0.09629 0.12784 Eigenvalues --- 0.14841 0.15550 0.15875 0.15902 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16028 0.16092 0.16163 0.16583 0.17173 Eigenvalues --- 0.19191 0.19610 0.20946 0.22057 0.22226 Eigenvalues --- 0.22873 0.22925 0.23118 0.23677 0.24120 Eigenvalues --- 0.24316 0.24705 0.24965 0.25004 0.25095 Eigenvalues --- 0.25301 0.25758 0.26017 0.26471 0.26564 Eigenvalues --- 0.29604 0.30036 0.30571 0.31320 0.32589 Eigenvalues --- 0.33811 0.34286 0.34821 0.34954 0.35005 Eigenvalues --- 0.35061 0.35149 0.35373 0.35853 0.35950 Eigenvalues --- 0.35991 0.36006 0.36046 0.36081 0.36190 Eigenvalues --- 0.36431 0.36492 0.36704 0.37296 0.38508 Eigenvalues --- 0.39322 0.40861 0.41482 0.42534 0.42944 Eigenvalues --- 0.43227 0.43920 0.46104 0.46213 0.46988 Eigenvalues --- 0.47173 0.47391 0.47641 0.48045 0.48308 Eigenvalues --- 0.48842 0.49590 0.50806 0.52195 0.53092 Eigenvalues --- 0.53645 0.53929 0.54602 0.55803 0.60204 Eigenvalues --- 0.63712 0.67188 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.31160571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34484 0.65516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 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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 0.000024 0.000004 NO Predicted change in Energy=-3.378888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103197 6.706989 2 9 0 -1.697891 11.030899 3.033324 3 9 0 2.321174 9.169571 -0.074204 4 8 0 1.177292 8.315280 4.492403 5 7 0 1.079644 11.286682 4.980745 6 7 0 2.365484 11.070309 5.325328 7 7 0 2.158508 13.025112 4.211843 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577082 4.015050 12.028573 10 6 0 2.968299 12.140103 4.843937 11 6 0 0.977188 12.448411 4.315629 12 6 0 0.046925 10.313806 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258148 8.319286 4.395901 15 6 0 -1.262555 7.089616 3.487105 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170534 7.374855 8.072305 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820745 4.525179 11.313057 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209409 6.270647 10.078577 22 6 0 0.686333 5.659751 10.934055 23 6 0 1.889812 5.153209 10.432548 24 6 0 2.181402 5.264916 9.070383 25 6 0 1.275732 5.875553 8.223220 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995040 28 6 0 1.317739 9.627876 0.693659 29 6 0 0.424139 10.533358 0.153401 30 6 0 -0.604213 11.000365 0.960196 31 6 0 -0.697879 10.542426 2.259058 32 1 0 4.029008 12.289443 4.960003 33 1 0 0.037385 12.824347 3.946990 34 1 0 0.991750 7.853983 5.328306 35 1 0 -2.085138 8.975125 4.125334 36 1 0 -2.727362 7.232228 8.982034 37 1 0 -1.127647 6.672359 10.482492 38 1 0 0.464427 5.577795 11.987982 39 1 0 3.110735 4.872442 8.683983 40 1 0 1.494952 5.956807 7.169188 41 1 0 1.937652 8.464624 2.381726 42 1 0 0.534639 10.864791 -0.868133 43 1 0 -1.328731 11.713605 0.596341 44 1 0 -0.907543 10.831526 5.209489 45 1 0 0.199172 9.921050 6.243318 46 1 0 -0.412156 6.452172 3.721672 47 1 0 -2.178103 6.518182 3.627620 48 1 0 -1.197718 7.387445 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401848 5.619258 3.012846 0.000000 6 N 6.202049 4.665389 5.724484 3.113800 1.348681 7 N 7.487708 4.498622 5.767308 4.819130 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523578 9 N 9.328367 12.568293 13.214522 9.002491 10.430039 10 C 7.364440 5.126596 5.781950 4.237990 2.077032 11 C 6.297000 3.287809 5.641606 4.141746 1.342568 12 C 3.966857 2.903771 5.893348 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752963 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243506 9.474283 4.990795 5.951789 18 C 2.538383 6.275041 8.760628 4.097415 5.467156 19 C 8.171580 11.458466 12.308113 7.974154 9.425897 20 C 3.975438 7.546964 9.488409 4.770955 6.242647 21 C 4.688188 8.631985 10.857558 6.108093 7.267060 22 C 6.059614 9.846588 11.669331 6.984823 8.201155 23 C 6.749030 10.107787 11.256512 6.766957 8.246091 24 C 6.283989 9.205518 9.944312 5.592036 7.362112 25 C 4.971899 7.896521 8.988367 4.458807 6.311292 26 C 5.204129 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602981 29 C 7.740953 3.611719 2.347437 4.930927 4.929547 30 C 6.833869 2.344126 3.602732 4.781205 4.368313 31 C 5.531247 1.355772 4.055061 3.669369 3.334829 32 H 8.283945 6.171984 6.163889 4.913746 3.115238 33 H 6.208891 2.657521 5.894326 4.682793 2.125880 34 H 4.138696 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132802 10.547818 6.047819 6.851439 37 H 4.410462 8.649402 11.383069 6.625187 7.512212 38 H 6.753028 10.705039 12.721819 8.011599 9.059319 39 H 7.106788 9.642584 9.787470 5.758531 7.679960 40 H 4.915186 7.283270 7.966883 3.581687 5.776620 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889346 43 H 7.269945 2.557587 4.499282 5.745264 5.020510 44 H 3.696825 2.323809 6.411249 3.345481 2.051440 45 H 3.624989 3.890331 6.706616 2.569225 2.057735 46 H 4.223777 4.805380 5.409623 2.567400 5.213753 47 H 3.538316 4.576943 6.401317 3.903343 5.931480 48 H 4.648430 3.724840 4.678731 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688091 0.000000 9 N 9.807045 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152130 10.863061 0.000000 11 C 2.201369 1.318663 5.760551 11.720518 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198281 4.419697 2.953874 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008176 5.715088 15 C 5.691015 6.889051 3.133088 10.287455 6.726704 16 C 4.971819 6.463479 1.301537 8.865644 6.189140 17 C 6.463569 8.097479 2.300814 7.744381 7.716058 18 C 5.740934 7.617438 1.376349 6.843735 7.045200 19 C 8.882504 11.095705 6.465057 1.159414 9.992915 20 C 6.220575 8.289061 2.455743 5.377781 7.515904 21 C 7.229122 9.254642 3.729608 4.819514 8.482323 22 C 7.971919 10.079879 4.867802 3.501349 9.181060 23 C 7.830838 10.036743 5.070826 2.586423 9.011792 24 C 6.911000 9.155686 4.228669 3.501567 8.108653 25 C 6.047381 8.245400 2.849236 4.820622 7.316346 26 C 3.621240 4.165704 4.409946 11.310339 4.258523 27 C 4.000647 4.543397 5.167416 11.524354 4.469943 28 C 4.962937 4.962431 6.510105 12.848686 5.124495 29 C 5.550313 5.068315 7.178617 13.908598 5.572747 30 C 5.279997 4.722862 6.658383 13.739972 5.398638 31 C 4.366334 4.258643 5.336318 12.503013 4.761831 32 H 2.094531 2.144697 6.883066 10.891946 1.077440 33 H 3.224363 2.147002 6.088909 12.467765 3.140536 34 H 3.497415 5.417415 1.961283 8.143398 4.744701 35 H 5.063380 5.866720 3.314892 10.914407 6.005889 36 H 7.351153 8.954549 3.340556 7.705690 8.582054 37 H 7.624977 9.511957 4.075904 5.620153 8.858121 38 H 8.841532 10.899577 5.825722 3.483165 10.018515 39 H 7.088689 9.347342 4.861795 3.484090 8.221018 40 H 5.505048 7.690717 2.492030 5.631990 6.768360 41 H 3.954419 4.918958 4.919416 10.749330 4.542452 42 H 6.461672 5.754137 8.247091 14.916449 6.338523 43 H 6.035261 5.191602 7.413517 14.629787 6.057098 44 H 3.283770 3.899716 3.763624 10.633725 4.107086 45 H 2.618475 4.195365 2.695691 8.930861 3.814515 46 H 5.622650 7.074752 2.924632 9.531957 6.711149 47 H 6.651937 7.841406 3.442849 10.486364 7.718218 48 H 5.879857 6.795543 4.132809 11.228161 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054200 4.644519 4.772229 3.903888 4.682931 18 C 6.703044 4.263524 4.238388 3.656513 4.326013 19 C 10.730345 8.835931 8.881152 8.881422 9.192127 20 C 7.544420 5.242682 5.249811 4.912713 5.438192 21 C 8.531374 6.310008 6.508875 6.131034 6.725127 22 C 9.485465 7.381149 7.567843 7.321310 7.829415 23 C 9.563971 7.548607 7.585018 7.508316 7.869325 24 C 8.698300 6.686735 6.541367 6.558237 6.809066 25 C 7.652506 5.486569 5.287176 5.200072 5.508869 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022759 3.635860 2.525835 3.555049 3.567977 28 C 4.603266 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406799 4.702408 31 C 3.266207 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635840 7.563614 33 H 1.077243 2.824366 3.702409 4.709087 5.898175 34 H 4.704731 2.636488 1.919518 2.479501 3.009347 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918812 5.584717 5.821973 4.936892 5.688607 37 H 8.707658 6.489554 6.815502 6.306821 7.009119 38 H 10.311803 8.253942 8.534813 8.253650 8.805282 39 H 9.001658 7.130944 6.869966 7.025348 7.144863 40 H 7.109979 4.979821 4.552368 4.566398 4.737599 41 H 4.531339 3.894747 2.722406 3.780364 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437375 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087350 2.157230 2.846468 4.213119 46 H 6.183684 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258217 6.734811 27 C 4.828118 7.187914 6.530279 10.534337 7.363078 28 C 6.071575 8.466910 7.874888 11.877212 8.739277 29 C 6.522923 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910538 12.682275 9.047106 31 C 4.500106 6.782039 6.560217 11.426411 7.714702 32 H 7.059233 8.501407 7.732751 10.104701 8.038716 33 H 5.474129 7.182624 7.017613 11.440377 8.010759 34 H 2.470338 4.214159 3.203511 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801416 6.920520 42 H 7.580115 9.971411 9.579860 13.921148 10.586349 43 H 6.474606 8.684665 8.601621 13.555058 9.809001 44 H 3.044614 4.662556 4.599600 9.535391 5.744015 45 H 2.631773 3.929861 3.455213 7.854318 4.314536 46 H 2.745160 4.782389 4.140479 8.473139 5.014407 47 H 2.699091 4.526496 4.395805 9.382243 5.560879 48 H 3.427878 5.713612 5.374974 10.150562 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053875 8.999571 7.885034 6.674436 27 C 8.706656 9.618988 9.369388 8.139039 7.046755 28 C 10.083643 11.000472 10.732934 9.484242 8.412846 29 C 10.820407 11.833988 11.694232 10.505096 9.356406 30 C 10.279639 11.387077 11.407666 10.316500 9.085670 31 C 8.923652 10.050478 10.126487 9.084961 7.825986 32 H 8.966041 9.529721 9.243957 8.345829 7.705004 33 H 8.978210 10.028541 10.214710 9.380350 8.252598 34 H 5.149253 6.027632 5.844141 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286429 9.087102 8.705371 7.418604 6.423743 42 H 11.894967 12.899887 12.734365 11.525821 10.396847 43 H 10.990517 12.148166 12.253521 11.212315 9.951651 44 H 6.707982 7.877712 8.206633 7.445484 6.197655 45 H 5.310517 6.356021 6.568121 5.796647 4.630878 46 H 6.362727 7.338465 7.212643 6.061752 4.842044 47 H 6.749213 7.894674 8.044758 7.085170 5.784591 48 H 7.780698 8.868332 8.852762 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138622 5.137630 5.712846 6.259580 6.255151 33 H 3.393920 4.307532 4.737182 4.448542 3.558018 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234994 8.256595 9.528858 9.938520 9.113534 37 H 8.326266 9.154264 10.513622 11.135774 10.472809 38 H 10.034507 10.646449 12.028842 12.830297 12.335247 39 H 8.101017 8.172763 9.469650 10.584640 10.536089 40 H 5.845606 6.097640 7.445846 8.444686 8.270160 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716619 5.485255 5.324349 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795288 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717572 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388310 5.246271 0.000000 35 H 2.804265 7.004581 4.399252 3.488745 0.000000 36 H 7.763673 9.348834 8.016688 5.250534 5.199777 37 H 9.098735 9.414914 9.050803 5.696816 6.828835 38 H 10.984101 10.351084 10.832933 7.057648 8.936631 39 H 9.377308 8.350039 9.752814 4.963895 8.038059 40 H 7.067233 7.169673 7.724647 2.690973 5.585010 41 H 3.358322 5.064634 5.006820 3.154353 4.414025 42 H 3.376736 6.943156 5.222311 6.904330 5.947166 43 H 2.129381 6.933866 3.785085 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682288 3.705190 2.395452 3.255565 46 H 4.353280 7.438490 6.391984 2.552900 3.054031 47 H 4.500951 8.579681 6.691644 3.837273 2.508572 48 H 3.199571 7.595256 5.774943 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844810 10.138260 7.348356 5.422630 42 H 10.993724 12.213778 13.900970 11.566652 9.466205 43 H 9.610346 11.099125 13.062659 11.485657 9.182386 44 H 5.522570 6.719500 8.685157 7.983066 5.777135 45 H 4.826482 5.503184 7.206621 6.318424 4.272178 46 H 5.800007 6.802139 8.358518 6.287356 3.970871 47 H 5.429669 6.936606 8.818330 7.499805 5.133145 48 H 6.718200 8.072400 9.857018 7.990539 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371500 6.436920 6.187930 4.651639 4.331920 47 H 4.720204 6.816434 6.074743 4.766715 4.906407 48 H 3.315797 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496343348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097822341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000003 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000173 0.000005701 0.000002197 2 9 0.000002945 0.000004284 0.000001980 3 9 -0.000002712 -0.000002444 -0.000001312 4 8 -0.000001108 -0.000001339 -0.000000621 5 7 0.000004671 -0.000001276 0.000000088 6 7 0.000004466 -0.000003696 -0.000000883 7 7 0.000007486 -0.000003056 -0.000000328 8 7 -0.000001542 0.000001319 0.000000195 9 7 -0.000003665 -0.000007460 -0.000003348 10 6 0.000006336 -0.000004660 -0.000001072 11 6 0.000006435 -0.000001106 0.000000498 12 6 0.000003203 0.000000611 0.000000598 13 6 0.000000216 0.000000883 0.000000242 14 6 -0.000001136 0.000003195 0.000001127 15 6 -0.000004065 0.000003395 0.000000815 16 6 -0.000000882 0.000003157 0.000001084 17 6 -0.000000290 0.000004055 0.000001562 18 6 -0.000001111 0.000001708 0.000000569 19 6 -0.000003143 -0.000005951 -0.000002604 20 6 -0.000001613 -0.000000245 -0.000000295 21 6 -0.000000838 -0.000000044 -0.000000062 22 6 -0.000001390 -0.000001866 -0.000000880 23 6 -0.000002761 -0.000003948 -0.000001901 24 6 -0.000003450 -0.000004234 -0.000002081 25 6 -0.000002898 -0.000002381 -0.000001269 26 6 0.000000116 0.000000897 0.000000291 27 6 -0.000001392 -0.000000812 -0.000000374 28 6 -0.000001358 -0.000000754 -0.000000444 29 6 -0.000000074 0.000001043 0.000000350 30 6 0.000001316 0.000002740 0.000001318 31 6 0.000001564 0.000002491 0.000001252 32 1 0.000006608 -0.000006709 -0.000001786 33 1 0.000006891 0.000000890 0.000001176 34 1 -0.000001299 -0.000001199 -0.000000623 35 1 -0.000000095 0.000004738 0.000001845 36 1 0.000000126 0.000004868 0.000001912 37 1 0.000000157 0.000001599 0.000000633 38 1 -0.000000770 -0.000001692 -0.000000768 39 1 -0.000004452 -0.000005873 -0.000002798 40 1 -0.000003532 -0.000002539 -0.000001414 41 1 -0.000002294 -0.000002272 -0.000001166 42 1 -0.000000186 0.000001054 0.000000365 43 1 0.000002413 0.000004176 0.000001884 44 1 0.000004139 0.000002332 0.000001414 45 1 0.000003140 0.000000095 0.000000377 46 1 -0.000005080 0.000001772 0.000000061 47 1 -0.000005009 0.000005051 0.000001339 48 1 -0.000004255 0.000003499 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000037 Search for a local minimum. Step number 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= 1.27D-11 DEPred=-3.38D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00213 0.00227 0.00284 0.00354 0.00696 Eigenvalues --- 0.00883 0.01137 0.01375 0.01694 0.01737 Eigenvalues --- 0.01816 0.01888 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02293 Eigenvalues --- 0.02307 0.02313 0.02320 0.02331 0.02559 Eigenvalues --- 0.02616 0.02683 0.03849 0.04546 0.04746 Eigenvalues --- 0.04833 0.04987 0.05362 0.05451 0.05600 Eigenvalues --- 0.05696 0.05947 0.05999 0.06550 0.06951 Eigenvalues --- 0.07573 0.08248 0.08542 0.09613 0.12781 Eigenvalues --- 0.14769 0.15476 0.15877 0.15899 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16029 0.16091 0.16158 0.16570 0.17154 Eigenvalues --- 0.19199 0.19589 0.20967 0.22057 0.22185 Eigenvalues --- 0.22855 0.22887 0.23084 0.23674 0.24111 Eigenvalues --- 0.24324 0.24712 0.24962 0.25002 0.25082 Eigenvalues --- 0.25334 0.25740 0.26014 0.26399 0.26596 Eigenvalues --- 0.29515 0.30052 0.30514 0.31225 0.32534 Eigenvalues --- 0.33819 0.34603 0.34788 0.34963 0.34996 Eigenvalues --- 0.35058 0.35178 0.35404 0.35853 0.35949 Eigenvalues --- 0.35991 0.36006 0.36042 0.36081 0.36180 Eigenvalues --- 0.36432 0.36492 0.36741 0.37311 0.38423 Eigenvalues --- 0.39229 0.40704 0.41443 0.42514 0.42942 Eigenvalues --- 0.43212 0.43851 0.46092 0.46211 0.46976 Eigenvalues --- 0.47102 0.47376 0.47635 0.48055 0.48327 Eigenvalues --- 0.48842 0.49516 0.50786 0.52143 0.52984 Eigenvalues --- 0.53563 0.53880 0.54626 0.55729 0.60217 Eigenvalues --- 0.63769 0.67505 1.28980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.40502271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67368 0.32632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 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-3.14050 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.022639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103204 6.706990 2 9 0 -1.697894 11.030895 3.033321 3 9 0 2.321180 9.169575 -0.074200 4 8 0 1.177293 8.315283 4.492405 5 7 0 1.079639 11.286685 4.980746 6 7 0 2.365478 11.070315 5.325336 7 7 0 2.158503 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015042 12.028569 10 6 0 2.968293 12.140109 4.843945 11 6 0 0.977183 12.448412 4.315628 12 6 0 0.046921 10.313808 5.240875 13 6 0 0.063480 9.133607 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262550 7.089614 3.487105 16 6 0 -1.427920 7.895399 5.824341 17 6 0 -2.170531 7.374862 8.072307 18 6 0 -0.877212 7.027837 7.795478 19 6 0 2.820744 4.525172 11.313053 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209401 6.270660 10.078578 22 6 0 0.686340 5.659762 10.934055 23 6 0 1.889812 5.153205 10.432545 24 6 0 2.181395 5.264899 9.070378 25 6 0 1.275725 5.875539 8.223216 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221350 9.171548 1.995041 28 6 0 1.317742 9.627878 0.693660 29 6 0 0.424141 10.533357 0.153401 30 6 0 -0.604213 11.000362 0.960194 31 6 0 -0.697880 10.542423 2.259056 32 1 0 4.029001 12.289451 4.960015 33 1 0 0.037381 12.824345 3.946984 34 1 0 0.991751 7.853985 5.328307 35 1 0 -2.085138 8.975122 4.125331 36 1 0 -2.727358 7.232239 8.982038 37 1 0 -1.127632 6.672384 10.482496 38 1 0 0.464440 5.577816 11.987985 39 1 0 3.110721 4.872414 8.683975 40 1 0 1.494940 5.956782 7.169182 41 1 0 1.937655 8.464628 2.381729 42 1 0 0.534641 10.864790 -0.868134 43 1 0 -1.328732 11.713600 0.596338 44 1 0 -0.907548 10.831525 5.209486 45 1 0 0.199167 9.921052 6.243318 46 1 0 -0.412151 6.452171 3.721674 47 1 0 -2.178097 6.518177 3.627619 48 1 0 -1.197712 7.387442 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382624 3.401850 5.619258 3.012846 0.000000 6 N 6.202040 4.665392 5.724488 3.113801 1.348681 7 N 7.487700 4.498625 5.767308 4.819128 2.185702 8 N 2.551100 5.225480 7.390688 2.793616 4.523580 9 N 9.328367 12.568295 13.214519 9.002490 10.430044 10 C 7.364431 5.126599 5.781954 4.237990 2.077032 11 C 6.296992 3.287811 5.641604 4.141744 1.342568 12 C 3.966850 2.903771 5.893348 2.414963 1.442451 13 C 3.993453 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752968 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474283 4.990793 5.951782 18 C 2.538383 6.275041 8.760627 4.097414 5.467153 19 C 8.171580 11.458468 12.308110 7.974153 9.425901 20 C 3.975438 7.546965 9.488408 4.770954 6.242646 21 C 4.688188 8.631982 10.857553 6.108088 7.267051 22 C 6.059615 9.846586 11.669327 6.984819 8.201148 23 C 6.749029 10.107789 11.256509 6.766956 8.246094 24 C 6.283988 9.205523 9.944313 5.592040 7.362123 25 C 4.971899 7.896526 8.988368 4.458811 6.311304 26 C 5.204127 2.363726 3.615442 2.349641 2.869864 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602981 29 C 7.740952 3.611719 2.347437 4.930927 4.929548 30 C 6.833867 2.344125 3.602732 4.781205 4.368315 31 C 5.531245 1.355772 4.055061 3.669369 3.334830 32 H 8.283936 6.171988 6.163895 4.913747 3.115238 33 H 6.208885 2.657522 5.894320 4.682790 2.125880 34 H 4.138694 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132799 10.547817 6.047817 6.851430 37 H 4.410462 8.649395 11.383062 6.625179 7.512195 38 H 6.753029 10.705035 12.721813 8.011592 9.059307 39 H 7.106787 9.642592 9.787472 5.758538 7.679979 40 H 4.915185 7.283279 7.966887 3.581698 5.776641 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764898 4.498128 2.587625 5.970624 5.889348 43 H 7.269943 2.557587 4.499282 5.745264 5.020512 44 H 3.696818 2.323809 6.411248 3.345481 2.051440 45 H 3.624980 3.890331 6.706616 2.569226 2.057735 46 H 4.223781 4.805380 5.409625 2.567400 5.213753 47 H 3.538323 4.576943 6.401318 3.903343 5.931481 48 H 4.648434 3.724841 4.678732 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807048 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863064 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289159 9.910059 3.468047 13 C 3.198282 4.419697 2.953875 9.960632 4.224017 14 C 4.643563 5.818265 2.463258 10.008175 5.715089 15 C 5.691016 6.889051 3.133085 10.287450 6.726705 16 C 4.971817 6.463478 1.301537 8.865644 6.189138 17 C 6.463560 8.097472 2.300814 7.744381 7.716049 18 C 5.740929 7.617436 1.376349 6.843735 7.045196 19 C 8.882506 11.095708 6.465057 1.159414 9.992917 20 C 6.220572 8.289060 2.455743 5.377781 7.515901 21 C 7.229109 9.254631 3.729607 4.819514 8.482309 22 C 7.971908 10.079871 4.867801 3.501349 9.181048 23 C 7.830839 10.036746 5.070826 2.586423 9.011792 24 C 6.911012 9.155699 4.228669 3.501567 8.108666 25 C 6.047394 8.245412 2.849237 4.820622 7.316358 26 C 3.621244 4.165705 4.409946 11.310339 4.258526 27 C 4.000651 4.543396 5.167416 11.524353 4.469946 28 C 4.962942 4.962431 6.510105 12.848684 5.124499 29 C 5.550318 5.068317 7.178617 13.908597 5.572753 30 C 5.280002 4.722865 6.658383 13.739972 5.398643 31 C 4.366337 4.258645 5.336318 12.503014 4.761835 32 H 2.094531 2.144697 6.883066 10.891949 1.077440 33 H 3.224362 2.147002 6.088911 12.467771 3.140536 34 H 3.497416 5.417415 1.961284 8.143398 4.744701 35 H 5.063381 5.866721 3.314892 10.914407 6.005890 36 H 7.351141 8.954540 3.340556 7.705690 8.582042 37 H 7.624954 9.511936 4.075903 5.620154 8.858097 38 H 8.841515 10.899562 5.825721 3.483165 10.018497 39 H 7.088711 9.347364 4.861796 3.484090 8.221041 40 H 5.505072 7.690740 2.492031 5.631990 6.768384 41 H 3.954422 4.918957 4.919416 10.749328 4.542453 42 H 6.461677 5.754139 8.247091 14.916448 6.338529 43 H 6.035265 5.191606 7.413517 14.629788 6.057104 44 H 3.283770 3.899716 3.763627 10.633731 4.107086 45 H 2.618474 4.195365 2.695694 8.930867 3.814515 46 H 5.622651 7.074752 2.924628 9.531950 6.711150 47 H 6.651938 7.841406 3.442846 10.486359 7.718219 48 H 5.879859 6.795544 4.132807 11.228156 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644513 4.772227 3.903888 4.682934 18 C 6.703042 4.263522 4.238387 3.656512 4.326012 19 C 10.730350 8.835935 8.881153 8.881422 9.192123 20 C 7.544421 5.242683 5.249811 4.912713 5.438189 21 C 8.531366 6.310002 6.508871 6.131033 6.725127 22 C 9.485459 7.381145 7.567840 7.321309 7.829414 23 C 9.563975 7.548610 7.585018 7.508315 7.869320 24 C 8.698312 6.686745 6.541372 6.558237 6.809059 25 C 7.652518 5.486579 5.287181 5.200072 5.508863 26 C 3.289666 2.527683 1.516853 2.516192 3.004263 27 C 4.022757 3.635859 2.525835 3.555050 3.567978 28 C 4.603264 4.771021 3.793505 4.696190 4.572092 29 C 4.614914 5.106162 4.334264 5.072574 5.081130 30 C 3.982034 4.384012 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118966 6.635841 7.563616 33 H 1.077243 2.824366 3.702407 4.709086 5.898174 34 H 4.704731 2.636489 1.919518 2.479501 3.009346 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918805 5.584710 5.821970 4.936893 5.688611 37 H 8.707641 6.489541 6.815495 6.306819 7.009121 38 H 10.311792 8.253935 8.534808 8.253648 8.805282 39 H 9.001677 7.130960 6.869973 7.025348 7.144854 40 H 7.109999 4.979839 4.552377 4.566398 4.737589 41 H 4.531336 3.894747 2.722406 3.780365 3.654290 42 H 5.438298 6.153165 5.413616 6.115859 6.037380 43 H 4.437377 5.042178 4.676268 5.095393 5.453638 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087350 2.157230 2.846467 4.213119 46 H 6.183683 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708428 1.398899 22 C 5.964675 4.392367 3.763906 2.446756 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258217 6.734810 27 C 4.828118 7.187913 6.530278 10.534335 7.363076 28 C 6.071575 8.466909 7.874887 11.877210 8.739276 29 C 6.522922 8.911649 8.507851 12.898831 9.517895 30 C 5.829169 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782037 6.560217 11.426412 7.714702 32 H 7.059231 8.501397 7.732746 10.104702 8.038712 33 H 5.474129 7.182620 7.017613 11.440383 8.010760 34 H 2.470338 4.214157 3.203509 7.088258 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102637 6.268694 9.801413 6.920518 42 H 7.580115 9.971410 9.579859 13.921147 10.586348 43 H 6.474605 8.684664 8.601620 13.555059 9.809001 44 H 3.044613 4.662552 4.599600 9.535396 5.744017 45 H 2.631771 3.929853 3.455211 7.854323 4.314537 46 H 2.745160 4.782391 4.140477 8.473132 5.014403 47 H 2.699091 4.526501 4.395806 9.382238 5.560877 48 H 3.427878 5.713614 5.374974 10.150557 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053872 8.999571 7.885038 6.674440 27 C 8.706651 9.618984 9.369386 8.139041 7.046758 28 C 10.083638 11.000468 10.732932 9.484244 8.412848 29 C 10.820403 11.833985 11.694231 10.505098 9.356408 30 C 10.279635 11.387074 11.407666 10.316503 9.085674 31 C 8.923648 10.050475 10.126487 9.084965 7.825990 32 H 8.966025 9.529707 9.243956 8.345842 7.705017 33 H 8.978204 10.028537 10.214714 9.380362 8.252609 34 H 5.149249 6.027628 5.844140 4.703373 3.517867 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286425 9.087098 8.705369 7.418605 6.423745 42 H 11.894963 12.899884 12.734364 11.525823 10.396849 43 H 10.990513 12.148163 12.253521 11.212319 9.951654 44 H 6.707978 7.877710 8.206637 7.445495 6.197665 45 H 5.310509 6.356016 6.568125 5.796659 4.630890 46 H 6.362726 7.338463 7.212637 6.061743 4.842036 47 H 6.749215 7.894675 8.044753 7.085161 5.784582 48 H 7.780698 8.868330 8.852757 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138626 5.137635 5.712852 6.259586 6.255157 33 H 3.393917 4.307527 4.737177 4.448538 3.558015 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234992 8.256593 9.528857 9.938519 9.113532 37 H 8.326259 9.154257 10.513615 11.135768 10.472803 38 H 10.034502 10.646443 12.028836 12.830292 12.335242 39 H 8.101023 8.172767 9.469654 10.584644 10.536095 40 H 5.845614 6.097647 7.445852 8.444692 8.270167 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611730 4.716620 5.485256 5.324350 47 H 3.995952 4.611066 5.522612 5.912994 5.448142 48 H 2.664145 3.038879 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717577 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416203 5.388311 5.246270 0.000000 35 H 2.804265 7.004582 4.399252 3.488745 0.000000 36 H 7.763671 9.348821 8.016682 5.250532 5.199777 37 H 9.098728 9.414888 9.050790 5.696809 6.828833 38 H 10.984096 10.351063 10.832924 7.057642 8.936630 39 H 9.377315 8.350064 9.752831 4.963901 8.038060 40 H 7.067240 7.169699 7.724665 2.690984 5.585011 41 H 3.358322 5.064638 5.006815 3.154353 4.414025 42 H 3.376736 6.943164 5.222307 6.904330 5.947166 43 H 2.129381 6.933872 3.785083 6.532442 4.530475 44 H 2.971965 5.153378 2.541285 3.533723 2.451192 45 H 4.130997 4.682287 3.705190 2.395454 3.255564 46 H 4.353281 7.438492 6.391983 2.552899 3.054031 47 H 4.500951 8.579682 6.691643 3.837272 2.508572 48 H 3.199572 7.595259 5.774942 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686193 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942309 2.466010 0.000000 41 H 8.175892 8.844804 10.138254 7.348360 5.422636 42 H 10.993723 12.213772 13.900964 11.566657 9.466211 43 H 9.610344 11.099118 13.062654 11.485663 9.182393 44 H 5.522564 6.719489 8.685152 7.983081 5.777151 45 H 4.826474 5.503169 7.206612 6.318442 4.272198 46 H 5.800010 6.802141 8.358517 6.287344 3.970858 47 H 5.429675 6.936613 8.818333 7.499792 5.133131 48 H 6.718203 8.072401 9.857017 7.990530 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436921 6.187930 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906406 48 H 3.315797 5.104005 4.705292 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496762778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098241773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2397 2156. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 0.000005699 0.000002220 2 9 0.000002904 0.000004298 0.000002014 3 9 -0.000002764 -0.000002427 -0.000001265 4 8 -0.000001050 -0.000001341 -0.000000658 5 7 0.000004821 -0.000001247 0.000000092 6 7 0.000004614 -0.000003719 -0.000000881 7 7 0.000007409 -0.000003059 -0.000000304 8 7 -0.000001449 0.000001282 0.000000293 9 7 -0.000003624 -0.000007482 -0.000003307 10 6 0.000006238 -0.000004791 -0.000001042 11 6 0.000006399 -0.000000947 0.000000402 12 6 0.000003155 0.000000599 0.000000613 13 6 0.000000227 0.000000743 0.000000347 14 6 -0.000001133 0.000003188 0.000001092 15 6 -0.000004063 0.000003392 0.000000814 16 6 -0.000000902 0.000003183 0.000001124 17 6 -0.000000281 0.000004055 0.000001527 18 6 -0.000001097 0.000001711 0.000000532 19 6 -0.000003320 -0.000005835 -0.000002769 20 6 -0.000001625 -0.000000246 -0.000000286 21 6 -0.000000867 -0.000000034 -0.000000101 22 6 -0.000001333 -0.000001908 -0.000000907 23 6 -0.000002639 -0.000004014 -0.000001855 24 6 -0.000003445 -0.000004232 -0.000001972 25 6 -0.000002905 -0.000002367 -0.000001258 26 6 0.000000181 0.000000837 0.000000359 27 6 -0.000001260 -0.000000869 -0.000000499 28 6 -0.000001351 -0.000000755 -0.000000457 29 6 -0.000000071 0.000001021 0.000000390 30 6 0.000001362 0.000002754 0.000001215 31 6 0.000001408 0.000002661 0.000001190 32 1 0.000006612 -0.000006714 -0.000001792 33 1 0.000006872 0.000000900 0.000001179 34 1 -0.000001342 -0.000001182 -0.000000620 35 1 -0.000000117 0.000004772 0.000001828 36 1 0.000000121 0.000004870 0.000001899 37 1 0.000000158 0.000001569 0.000000628 38 1 -0.000000791 -0.000001705 -0.000000763 39 1 -0.000004461 -0.000005845 -0.000002802 40 1 -0.000003522 -0.000002525 -0.000001411 41 1 -0.000002311 -0.000002271 -0.000001157 42 1 -0.000000190 0.000001051 0.000000381 43 1 0.000002428 0.000004163 0.000001905 44 1 0.000004080 0.000002357 0.000001406 45 1 0.000003140 0.000000070 0.000000409 46 1 -0.000005066 0.000001770 0.000000069 47 1 -0.000005012 0.000005059 0.000001344 48 1 -0.000004255 0.000003511 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002802 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 0.000000014 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -4.55D-12 DEPred=-6.02D-12 R= 7.55D-01 Trust test= 7.55D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00186 0.00233 0.00300 0.00352 0.00703 Eigenvalues --- 0.00879 0.01137 0.01374 0.01696 0.01745 Eigenvalues --- 0.01818 0.01890 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02242 Eigenvalues --- 0.02253 0.02256 0.02274 0.02282 0.02295 Eigenvalues --- 0.02308 0.02313 0.02320 0.02329 0.02565 Eigenvalues --- 0.02614 0.02680 0.03899 0.04546 0.04745 Eigenvalues --- 0.04839 0.04987 0.05380 0.05454 0.05599 Eigenvalues --- 0.05696 0.05950 0.05993 0.06558 0.07023 Eigenvalues --- 0.07588 0.08287 0.08561 0.09617 0.12778 Eigenvalues --- 0.14802 0.15530 0.15887 0.15898 0.15987 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16029 0.16090 0.16156 0.16574 0.17156 Eigenvalues --- 0.19171 0.19613 0.20982 0.22060 0.22224 Eigenvalues --- 0.22890 0.22930 0.23145 0.23680 0.24072 Eigenvalues --- 0.24280 0.24674 0.24967 0.25004 0.25073 Eigenvalues --- 0.25314 0.25762 0.26020 0.26463 0.26577 Eigenvalues --- 0.29603 0.30042 0.30533 0.31215 0.32535 Eigenvalues --- 0.33827 0.34715 0.34903 0.34990 0.35001 Eigenvalues --- 0.35061 0.35215 0.35480 0.35853 0.35950 Eigenvalues --- 0.35990 0.36006 0.36040 0.36084 0.36187 Eigenvalues --- 0.36431 0.36493 0.36865 0.37319 0.38547 Eigenvalues --- 0.39196 0.40732 0.41455 0.42477 0.42942 Eigenvalues --- 0.43223 0.43848 0.46071 0.46208 0.46957 Eigenvalues --- 0.47080 0.47354 0.47634 0.48018 0.48335 Eigenvalues --- 0.48839 0.49503 0.50773 0.52176 0.52985 Eigenvalues --- 0.53569 0.53802 0.54624 0.55765 0.60279 Eigenvalues --- 0.63702 0.67824 1.28970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.09292822D-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= 1.85769166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.626490D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103198 6.706989 2 9 0 -1.697891 11.030899 3.033324 3 9 0 2.321175 9.169571 -0.074203 4 8 0 1.177292 8.315281 4.492403 5 7 0 1.079643 11.286683 4.980745 6 7 0 2.365483 11.070310 5.325331 7 7 0 2.158508 13.025112 4.211843 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577082 4.015049 12.028572 10 6 0 2.968299 12.140104 4.843940 11 6 0 0.977188 12.448411 4.315629 12 6 0 0.046924 10.313807 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258148 8.319286 4.395901 15 6 0 -1.262554 7.089616 3.487105 16 6 0 -1.427921 7.895400 5.824342 17 6 0 -2.170534 7.374856 8.072305 18 6 0 -0.877213 7.027836 7.795478 19 6 0 2.820745 4.525178 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209408 6.270648 10.078577 22 6 0 0.686334 5.659752 10.934054 23 6 0 1.889813 5.153209 10.432547 24 6 0 2.181402 5.264914 9.070383 25 6 0 1.275732 5.875552 8.223219 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995040 28 6 0 1.317739 9.627876 0.693659 29 6 0 0.424139 10.533357 0.153401 30 6 0 -0.604213 11.000364 0.960196 31 6 0 -0.697879 10.542425 2.259058 32 1 0 4.029007 12.289443 4.960006 33 1 0 0.037385 12.824347 3.946988 34 1 0 0.991750 7.853984 5.328306 35 1 0 -2.085138 8.975125 4.125334 36 1 0 -2.727362 7.232230 8.982035 37 1 0 -1.127645 6.672361 10.482492 38 1 0 0.464429 5.577797 11.987982 39 1 0 3.110734 4.872440 8.683982 40 1 0 1.494951 5.956805 7.169187 41 1 0 1.937652 8.464625 2.381727 42 1 0 0.534639 10.864790 -0.868134 43 1 0 -1.328731 11.713604 0.596340 44 1 0 -0.907544 10.831526 5.209488 45 1 0 0.199171 9.921051 6.243318 46 1 0 -0.412156 6.452172 3.721672 47 1 0 -2.178102 6.518181 3.627620 48 1 0 -1.197718 7.387445 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382631 3.401849 5.619258 3.012846 0.000000 6 N 6.202047 4.665390 5.724485 3.113800 1.348681 7 N 7.487707 4.498623 5.767308 4.819129 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523578 9 N 9.328367 12.568293 13.214521 9.002490 10.430039 10 C 7.364439 5.126597 5.781951 4.237989 2.077032 11 C 6.296999 3.287810 5.641605 4.141745 1.342568 12 C 3.966856 2.903771 5.893348 2.414963 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752964 3.991133 5.463721 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243507 9.474283 4.990795 5.951788 18 C 2.538383 6.275042 8.760628 4.097415 5.467155 19 C 8.171580 11.458466 12.308112 7.974153 9.425897 20 C 3.975438 7.546964 9.488409 4.770955 6.242646 21 C 4.688188 8.631985 10.857557 6.108093 7.267059 22 C 6.059615 9.846588 11.669330 6.984822 8.201154 23 C 6.749030 10.107788 11.256511 6.766956 8.246091 24 C 6.283989 9.205519 9.944311 5.592036 7.362113 25 C 4.971899 7.896521 8.988366 4.458807 6.311293 26 C 5.204128 2.363726 3.615442 2.349641 2.869864 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602981 29 C 7.740953 3.611719 2.347437 4.930927 4.929547 30 C 6.833869 2.344126 3.602732 4.781205 4.368314 31 C 5.531247 1.355772 4.055061 3.669369 3.334829 32 H 8.283943 6.171986 6.163891 4.913746 3.115238 33 H 6.208892 2.657522 5.894324 4.682792 2.125880 34 H 4.138696 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132802 10.547818 6.047819 6.851437 37 H 4.410462 8.649402 11.383068 6.625186 7.512211 38 H 6.753029 10.705039 12.721818 8.011598 9.059318 39 H 7.106788 9.642584 9.787469 5.758532 7.679961 40 H 4.915186 7.283271 7.966882 3.581688 5.776621 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889347 43 H 7.269945 2.557587 4.499282 5.745263 5.020511 44 H 3.696825 2.323809 6.411249 3.345481 2.051440 45 H 3.624987 3.890331 6.706616 2.569226 2.057735 46 H 4.223778 4.805380 5.409623 2.567400 5.213753 47 H 3.538316 4.576944 6.401317 3.903343 5.931480 48 H 4.648431 3.724840 4.678732 3.271874 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688091 0.000000 9 N 9.807044 12.012278 7.606813 0.000000 10 C 1.318932 1.355930 6.152130 10.863060 0.000000 11 C 2.201369 1.318663 5.760551 11.720518 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198281 4.419697 2.953874 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008176 5.715089 15 C 5.691015 6.889051 3.133088 10.287454 6.726704 16 C 4.971818 6.463479 1.301537 8.865644 6.189139 17 C 6.463567 8.097478 2.300814 7.744381 7.716056 18 C 5.740932 7.617438 1.376349 6.843735 7.045199 19 C 8.882503 11.095704 6.465057 1.159414 9.992914 20 C 6.220573 8.289060 2.455743 5.377781 7.515903 21 C 7.229120 9.254641 3.729608 4.819514 8.482320 22 C 7.971917 10.079878 4.867802 3.501348 9.181058 23 C 7.830837 10.036743 5.070826 2.586423 9.011790 24 C 6.911000 9.155686 4.228669 3.501567 8.108653 25 C 6.047382 8.245401 2.849236 4.820622 7.316346 26 C 3.621242 4.165705 4.409946 11.310339 4.258524 27 C 4.000648 4.543396 5.167416 11.524353 4.469944 28 C 4.962939 4.962431 6.510105 12.848685 5.124496 29 C 5.550315 5.068316 7.178617 13.908597 5.572749 30 C 5.279999 4.722863 6.658383 13.739971 5.398640 31 C 4.366335 4.258644 5.336318 12.503013 4.761833 32 H 2.094531 2.144697 6.883065 10.891945 1.077440 33 H 3.224363 2.147002 6.088910 12.467765 3.140536 34 H 3.497414 5.417414 1.961283 8.143398 4.744700 35 H 5.063381 5.866720 3.314892 10.914407 6.005890 36 H 7.351151 8.954548 3.340556 7.705690 8.582051 37 H 7.624973 9.511955 4.075904 5.620153 8.858118 38 H 8.841529 10.899575 5.825722 3.483165 10.018512 39 H 7.088690 9.347343 4.861795 3.484090 8.221019 40 H 5.505049 7.690718 2.492030 5.631990 6.768361 41 H 3.954420 4.918958 4.919415 10.749329 4.542452 42 H 6.461674 5.754138 8.247091 14.916448 6.338525 43 H 6.035263 5.191604 7.413517 14.629787 6.057100 44 H 3.283770 3.899716 3.763625 10.633727 4.107086 45 H 2.618474 4.195365 2.695692 8.930862 3.814515 46 H 5.622650 7.074751 2.924631 9.531956 6.711149 47 H 6.651937 7.841406 3.442848 10.486363 7.718218 48 H 5.879858 6.795543 4.132809 11.228160 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054199 4.644518 4.772229 3.903888 4.682932 18 C 6.703043 4.263524 4.238388 3.656513 4.326013 19 C 10.730345 8.835932 8.881152 8.881422 9.192126 20 C 7.544420 5.242683 5.249811 4.912713 5.438191 21 C 8.531374 6.310008 6.508874 6.131034 6.725127 22 C 9.485465 7.381149 7.567843 7.321310 7.829415 23 C 9.563971 7.548607 7.585018 7.508315 7.869324 24 C 8.698301 6.686736 6.541368 6.558237 6.809065 25 C 7.652507 5.486570 5.287177 5.200072 5.508868 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022759 3.635860 2.525835 3.555049 3.567977 28 C 4.603266 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406799 4.702407 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635840 7.563615 33 H 1.077243 2.824366 3.702408 4.709087 5.898175 34 H 4.704731 2.636488 1.919518 2.479501 3.009347 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918812 5.584716 5.821973 4.936892 5.688608 37 H 8.707657 6.489553 6.815502 6.306821 7.009119 38 H 10.311802 8.253942 8.534813 8.253650 8.805282 39 H 9.001659 7.130946 6.869966 7.025348 7.144862 40 H 7.109980 4.979823 4.552368 4.566398 4.737597 41 H 4.531338 3.894747 2.722406 3.780364 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437376 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087350 2.157230 2.846468 4.213119 46 H 6.183683 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828118 7.187914 6.530278 10.534336 7.363077 28 C 6.071575 8.466910 7.874888 11.877211 8.739277 29 C 6.522922 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910538 12.682275 9.047106 31 C 4.500106 6.782039 6.560218 11.426411 7.714703 32 H 7.059232 8.501405 7.732749 10.104699 8.038714 33 H 5.474129 7.182624 7.017614 11.440378 8.010759 34 H 2.470338 4.214158 3.203510 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718477 2.721971 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847957 7.102638 6.268694 9.801414 6.920519 42 H 7.580115 9.971411 9.579860 13.921147 10.586349 43 H 6.474606 8.684665 8.601621 13.555058 9.809001 44 H 3.044614 4.662557 4.599601 9.535393 5.744016 45 H 2.631773 3.929860 3.455213 7.854319 4.314537 46 H 2.745160 4.782389 4.140479 8.473138 5.014406 47 H 2.699091 4.526497 4.395805 9.382241 5.560879 48 H 3.427878 5.713612 5.374974 10.150561 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885034 6.674436 27 C 8.706655 9.618987 9.369387 8.139039 7.046755 28 C 10.083642 11.000471 10.732933 9.484242 8.412846 29 C 10.820406 11.833988 11.694231 10.505095 9.356406 30 C 10.279638 11.387076 11.407666 10.316500 9.085670 31 C 8.923652 10.050478 10.126487 9.084962 7.825987 32 H 8.966038 9.529718 9.243955 8.345828 7.705004 33 H 8.978210 10.028541 10.214711 9.380351 8.252599 34 H 5.149253 6.027632 5.844140 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286428 9.087101 8.705370 7.418603 6.423742 42 H 11.894966 12.899887 12.734365 11.525821 10.396846 43 H 10.990517 12.148166 12.253521 11.212315 9.951651 44 H 6.707983 7.877713 8.206634 7.445486 6.197657 45 H 5.310517 6.356021 6.568122 5.796649 4.630880 46 H 6.362727 7.338465 7.212642 6.061751 4.842043 47 H 6.749212 7.894674 8.044757 7.085169 5.784589 48 H 7.780698 8.868332 8.852761 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137632 5.712848 6.259582 6.255153 33 H 3.393919 4.307530 4.737181 4.448541 3.558017 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528858 9.938520 9.113534 37 H 8.326266 9.154264 10.513621 11.135774 10.472809 38 H 10.034507 10.646448 12.028841 12.830297 12.335247 39 H 8.101017 8.172762 9.469649 10.584639 10.536089 40 H 5.845607 6.097640 7.445846 8.444686 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360043 3.611729 4.716618 5.485254 5.324349 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717574 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388310 5.246271 0.000000 35 H 2.804265 7.004581 4.399252 3.488745 0.000000 36 H 7.763673 9.348831 8.016688 5.250533 5.199777 37 H 9.098735 9.414910 9.050803 5.696815 6.828835 38 H 10.984101 10.351080 10.832933 7.057647 8.936631 39 H 9.377309 8.350040 9.752815 4.963895 8.038059 40 H 7.067233 7.169674 7.724648 2.690974 5.585010 41 H 3.358322 5.064635 5.006819 3.154353 4.414025 42 H 3.376736 6.943159 5.222310 6.904330 5.947166 43 H 2.129381 6.933868 3.785084 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533723 2.451192 45 H 4.130997 4.682288 3.705190 2.395453 3.255565 46 H 4.353280 7.438490 6.391984 2.552900 3.054031 47 H 4.500952 8.579681 6.691644 3.837273 2.508572 48 H 3.199571 7.595257 5.774943 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844809 10.138259 7.348356 5.422630 42 H 10.993724 12.213778 13.900969 11.566652 9.466205 43 H 9.610346 11.099125 13.062659 11.485657 9.182387 44 H 5.522570 6.719500 8.685158 7.983068 5.777137 45 H 4.826481 5.503183 7.206621 6.318426 4.272180 46 H 5.800008 6.802140 8.358518 6.287355 3.970870 47 H 5.429669 6.936606 8.818330 7.499803 5.133143 48 H 6.718201 8.072400 9.857018 7.990538 5.625143 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371500 6.436919 6.187929 4.651639 4.331920 47 H 4.720204 6.816435 6.074743 4.766715 4.906406 48 H 3.315797 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496478792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097957787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2252 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000005732 0.000002245 2 9 0.000002866 0.000004310 0.000002036 3 9 -0.000002807 -0.000002403 -0.000001226 4 8 -0.000001064 -0.000001334 -0.000000633 5 7 0.000004844 -0.000001352 0.000000152 6 7 0.000004654 -0.000003665 -0.000000893 7 7 0.000007447 -0.000003067 -0.000000309 8 7 -0.000001461 0.000001214 0.000000405 9 7 -0.000003675 -0.000007450 -0.000003357 10 6 0.000006179 -0.000004823 -0.000001016 11 6 0.000006447 -0.000000842 0.000000348 12 6 0.000003145 0.000000575 0.000000614 13 6 0.000000288 0.000000700 0.000000404 14 6 -0.000001146 0.000003172 0.000001054 15 6 -0.000004064 0.000003399 0.000000827 16 6 -0.000000860 0.000003138 0.000001160 17 6 -0.000000244 0.000004050 0.000001539 18 6 -0.000001059 0.000001736 0.000000417 19 6 -0.000003102 -0.000005987 -0.000002557 20 6 -0.000001633 -0.000000241 -0.000000266 21 6 -0.000000897 0.000000010 -0.000000180 22 6 -0.000001449 -0.000001830 -0.000000867 23 6 -0.000002682 -0.000003986 -0.000001897 24 6 -0.000003457 -0.000004229 -0.000002135 25 6 -0.000002967 -0.000002349 -0.000001283 26 6 0.000000182 0.000000818 0.000000402 27 6 -0.000001169 -0.000000897 -0.000000594 28 6 -0.000001354 -0.000000738 -0.000000494 29 6 -0.000000067 0.000001009 0.000000431 30 6 0.000001418 0.000002738 0.000001133 31 6 0.000001339 0.000002730 0.000001134 32 1 0.000006596 -0.000006703 -0.000001792 33 1 0.000006834 0.000000890 0.000001160 34 1 -0.000001348 -0.000001175 -0.000000633 35 1 -0.000000135 0.000004799 0.000001816 36 1 0.000000133 0.000004875 0.000001891 37 1 0.000000188 0.000001593 0.000000635 38 1 -0.000000775 -0.000001692 -0.000000717 39 1 -0.000004440 -0.000005885 -0.000002804 40 1 -0.000003535 -0.000002550 -0.000001385 41 1 -0.000002315 -0.000002265 -0.000001139 42 1 -0.000000194 0.000001046 0.000000401 43 1 0.000002424 0.000004155 0.000001918 44 1 0.000004044 0.000002366 0.000001398 45 1 0.000003145 0.000000060 0.000000419 46 1 -0.000005061 0.000001768 0.000000075 47 1 -0.000005014 0.000005062 0.000001345 48 1 -0.000004251 0.000003516 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002803 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 0.000000042 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= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00219 0.00229 0.00280 0.00353 0.00701 Eigenvalues --- 0.00886 0.01136 0.01383 0.01696 0.01742 Eigenvalues --- 0.01821 0.01894 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02243 Eigenvalues --- 0.02254 0.02256 0.02274 0.02282 0.02295 Eigenvalues --- 0.02308 0.02313 0.02320 0.02330 0.02560 Eigenvalues --- 0.02612 0.02685 0.03871 0.04546 0.04749 Eigenvalues --- 0.04846 0.04984 0.05385 0.05461 0.05599 Eigenvalues --- 0.05697 0.05940 0.06003 0.06566 0.07007 Eigenvalues --- 0.07584 0.08317 0.08539 0.09629 0.12800 Eigenvalues --- 0.14822 0.15538 0.15878 0.15904 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16093 0.16178 0.16585 0.17217 Eigenvalues --- 0.19176 0.19589 0.21097 0.22063 0.22215 Eigenvalues --- 0.22894 0.22948 0.23141 0.23679 0.24110 Eigenvalues --- 0.24299 0.24662 0.24975 0.25003 0.25084 Eigenvalues --- 0.25332 0.25782 0.26014 0.26414 0.26559 Eigenvalues --- 0.29568 0.30041 0.30531 0.31214 0.32553 Eigenvalues --- 0.33834 0.34722 0.34946 0.34995 0.35053 Eigenvalues --- 0.35097 0.35231 0.35474 0.35853 0.35950 Eigenvalues --- 0.35991 0.36006 0.36045 0.36085 0.36181 Eigenvalues --- 0.36430 0.36493 0.36838 0.37354 0.38911 Eigenvalues --- 0.39155 0.40630 0.41532 0.42500 0.42948 Eigenvalues --- 0.43217 0.43883 0.46056 0.46204 0.47048 Eigenvalues --- 0.47149 0.47422 0.47631 0.48058 0.48318 Eigenvalues --- 0.48839 0.49591 0.50803 0.52301 0.53073 Eigenvalues --- 0.53552 0.53789 0.54632 0.55807 0.60354 Eigenvalues --- 0.63713 0.68536 1.29058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.98979931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19375869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -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 0.000266 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.150792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103229 6.706998 2 9 0 -1.697906 11.030879 3.033307 3 9 0 2.321204 9.169588 -0.074186 4 8 0 1.177298 8.315297 4.492415 5 7 0 1.079619 11.286697 4.980750 6 7 0 2.365456 11.070339 5.325357 7 7 0 2.158479 13.025130 4.211851 8 7 0 -0.480521 7.326295 6.511772 9 7 0 3.577072 4.015004 12.028552 10 6 0 2.968268 12.140135 4.843967 11 6 0 0.977162 12.448419 4.315623 12 6 0 0.046905 10.313814 5.240873 13 6 0 0.063479 9.133610 4.239533 14 6 0 -1.258143 8.319278 4.395897 15 6 0 -1.262532 7.089604 3.487107 16 6 0 -1.427917 7.895398 5.824340 17 6 0 -2.170518 7.374888 8.072315 18 6 0 -0.877206 7.027844 7.795479 19 6 0 2.820738 4.525142 11.313039 20 6 0 0.069096 6.385300 8.712481 21 6 0 -0.209370 6.270709 10.078586 22 6 0 0.686368 5.659802 10.934060 23 6 0 1.889809 5.153186 10.432535 24 6 0 2.181365 5.264830 9.070358 25 6 0 1.275699 5.875480 8.223200 26 6 0 0.192787 9.629639 2.811921 27 6 0 1.221362 9.171556 1.995049 28 6 0 1.317757 9.627883 0.693668 29 6 0 0.424151 10.533353 0.153400 30 6 0 -0.604212 11.000350 0.960186 31 6 0 -0.697882 10.542414 2.259049 32 1 0 4.028974 12.289486 4.960049 33 1 0 0.037361 12.824341 3.946964 34 1 0 0.991752 7.853994 5.328314 35 1 0 -2.085137 8.975108 4.125323 36 1 0 -2.727341 7.232275 8.982051 37 1 0 -1.127576 6.672481 10.482513 38 1 0 0.464490 5.577895 11.987997 39 1 0 3.110668 4.872299 8.683945 40 1 0 1.494891 5.956687 7.169158 41 1 0 1.937672 8.464644 2.381743 42 1 0 0.534654 10.864784 -0.868134 43 1 0 -1.328736 11.713580 0.596324 44 1 0 -0.907567 10.831525 5.209475 45 1 0 0.199146 9.921061 6.243318 46 1 0 -0.412130 6.452168 3.721684 47 1 0 -2.178076 6.518163 3.627617 48 1 0 -1.197689 7.387429 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849576 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647016 4.215469 4.784577 0.000000 5 N 5.382594 3.401856 5.619258 3.012844 0.000000 6 N 6.202007 4.665400 5.724498 3.113804 1.348681 7 N 7.487670 4.498633 5.767304 4.819125 2.185702 8 N 2.551100 5.225484 7.390686 2.793616 4.523588 9 N 9.328366 12.568306 13.214507 9.002488 10.430067 10 C 7.364399 5.126609 5.781961 4.237989 2.077032 11 C 6.296965 3.287817 5.641595 4.141740 1.342568 12 C 3.966822 2.903773 5.893347 2.414963 1.442451 13 C 3.993442 2.856062 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789335 2.437355 3.822664 15 C 3.752985 3.991132 5.463726 2.909593 5.033113 16 C 1.731159 4.206424 7.104370 2.955923 4.301196 17 C 1.711866 6.243496 9.474281 4.990784 5.951757 18 C 2.538383 6.275040 8.760623 4.097408 5.467146 19 C 8.171579 11.458478 12.308099 7.974151 9.425922 20 C 3.975438 7.546968 9.488402 4.770949 6.242649 21 C 4.688189 8.631971 10.857536 6.108068 7.267019 22 C 6.059615 9.846579 11.669308 6.984801 8.201127 23 C 6.749028 10.107797 11.256499 6.766953 8.246110 24 C 6.283986 9.205545 9.944314 5.592054 7.362175 25 C 4.971896 7.896547 8.988372 4.458828 6.311354 26 C 5.204119 2.363727 3.615442 2.349642 2.869866 27 C 6.352220 3.613472 2.343371 2.640446 3.661737 28 C 7.503064 4.066513 1.344075 4.021578 4.602982 29 C 7.740949 3.611719 2.347437 4.930928 4.929551 30 C 6.833861 2.344126 3.602732 4.781206 4.368319 31 C 5.531236 1.355772 4.055061 3.669369 3.334835 32 H 8.283902 6.171999 6.163908 4.913748 3.115238 33 H 6.208861 2.657522 5.894302 4.682782 2.125880 34 H 4.138686 4.753306 5.717100 0.972602 3.451372 35 H 2.844897 2.359797 6.090118 3.348670 4.011344 36 H 2.442362 7.132789 10.547815 6.047807 6.851400 37 H 4.410464 8.649369 11.383036 6.625146 7.512130 38 H 6.753031 10.705021 12.721788 8.011568 9.059267 39 H 7.106785 9.642624 9.787482 5.758566 7.680059 40 H 4.915180 7.283312 7.966904 3.581740 5.776728 41 H 6.501269 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498128 2.587625 5.970625 5.889350 43 H 7.269936 2.557587 4.499282 5.745264 5.020517 44 H 3.696790 2.323809 6.411246 3.345481 2.051440 45 H 3.624945 3.890331 6.706617 2.569227 2.057735 46 H 4.223796 4.805380 5.409631 2.567402 5.213754 47 H 3.538351 4.576940 6.401322 3.903345 5.931481 48 H 4.648450 3.724839 4.678736 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688100 0.000000 9 N 9.807068 12.012310 7.606811 0.000000 10 C 1.318932 1.355930 6.152136 10.863087 0.000000 11 C 2.201369 1.318663 5.760561 11.720550 2.082952 12 C 2.440317 3.587320 3.289169 9.910079 3.468047 13 C 3.198286 4.419696 2.953878 9.960636 4.224019 14 C 4.643566 5.818266 2.463257 10.008171 5.715091 15 C 5.691020 6.889052 3.133076 10.287430 6.726708 16 C 4.971812 6.463474 1.301537 8.865642 6.189133 17 C 6.463529 8.097446 2.300814 7.744380 7.716018 18 C 5.740917 7.617428 1.376349 6.843734 7.045184 19 C 8.882523 11.095731 6.465055 1.159414 9.992936 20 C 6.220569 8.289061 2.455742 5.377780 7.515898 21 C 7.229064 9.254593 3.729604 4.819514 8.482263 22 C 7.971875 10.079844 4.867798 3.501349 9.181014 23 C 7.830850 10.036763 5.070824 2.586423 9.011805 24 C 6.911068 9.155756 4.228669 3.501567 8.108725 25 C 6.047448 8.245466 2.849238 4.820622 7.316413 26 C 3.621252 4.165706 4.409947 11.310340 4.258532 27 C 4.000660 4.543394 5.167415 11.524347 4.469952 28 C 4.962953 4.962430 6.510104 12.848677 5.124508 29 C 5.550329 5.068320 7.178617 13.908594 5.572764 30 C 5.280013 4.722871 6.658385 13.739975 5.398655 31 C 4.366347 4.258651 5.336321 12.503019 4.761845 32 H 2.094531 2.144697 6.883070 10.891970 1.077440 33 H 3.224362 2.147002 6.088920 12.467800 3.140536 34 H 3.497420 5.417416 1.961282 8.143396 4.744704 35 H 5.063384 5.866723 3.314893 10.914407 6.005893 36 H 7.351103 8.954508 3.340556 7.705688 8.582004 37 H 7.624873 9.511861 4.075897 5.620155 8.858012 38 H 8.841458 10.899512 5.825718 3.483165 10.018436 39 H 7.088805 9.347457 4.861797 3.484089 8.221141 40 H 5.505173 7.690832 2.492034 5.631991 6.768485 41 H 3.954429 4.918951 4.919414 10.749318 4.542456 42 H 6.461689 5.754142 8.247090 14.916444 6.338541 43 H 6.035277 5.191614 7.413519 14.629793 6.057117 44 H 3.283769 3.899717 3.763639 10.633755 4.107086 45 H 2.618471 4.195365 2.695705 8.930892 3.814513 46 H 5.622656 7.074752 2.924615 9.531923 6.711154 47 H 6.651941 7.841407 3.442836 10.486336 7.718221 48 H 5.879864 6.795545 4.132798 11.228134 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866819 3.896902 2.549982 1.529057 0.000000 16 C 5.365690 2.892104 2.503806 1.499649 2.477764 17 C 7.054172 4.644493 4.772218 3.903889 4.682943 18 C 6.703038 4.263519 4.238383 3.656511 4.326010 19 C 10.730374 8.835953 8.881156 8.881418 9.192104 20 C 7.544426 5.242688 5.249810 4.912711 5.438181 21 C 8.531337 6.309980 6.508854 6.131028 6.725127 22 C 9.485441 7.381132 7.567828 7.321304 7.829409 23 C 9.563993 7.548625 7.585020 7.508311 7.869304 24 C 8.698365 6.686786 6.541389 6.558235 6.809032 25 C 7.652568 5.486621 5.287200 5.200071 5.508837 26 C 3.289663 2.527683 1.516853 2.516192 3.004264 27 C 4.022751 3.635859 2.525835 3.555052 3.567981 28 C 4.603258 4.771021 3.793505 4.696191 4.572095 29 C 4.614910 5.106162 4.334264 5.072575 5.081132 30 C 3.982034 4.384012 3.832055 4.406800 4.702409 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635844 7.563621 33 H 1.077243 2.824365 3.702401 4.709083 5.898168 34 H 4.704731 2.636493 1.919519 2.479500 3.009341 35 H 4.634412 2.753577 2.157480 1.089607 2.153863 36 H 7.918778 5.584687 5.821960 4.936894 5.688622 37 H 8.707578 6.489492 6.815465 6.306812 7.009131 38 H 10.311753 8.253907 8.534788 8.253643 8.805283 39 H 9.001760 7.131022 6.870002 7.025349 7.144820 40 H 7.110084 4.979910 4.552415 4.566399 4.737550 41 H 4.531327 3.894746 2.722406 3.780367 3.654294 42 H 5.438295 6.153164 5.413616 6.115861 6.037382 43 H 4.437379 5.042179 4.676268 5.095393 5.453637 44 H 2.639228 1.086291 2.183262 2.663869 4.134552 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183682 4.175040 2.772094 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163457 1.088352 48 H 5.818380 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714136 3.015035 2.496364 3.708428 1.398899 22 C 5.964673 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521181 4.938352 3.753450 2.446539 2.417686 25 C 4.140547 3.761303 2.479089 3.709133 1.398285 26 C 3.835224 6.192000 5.722768 10.258217 6.734808 27 C 4.828118 7.187909 6.530274 10.534330 7.363072 28 C 6.071576 8.466906 7.874884 11.877203 8.739272 29 C 6.522922 8.911645 8.507849 12.898828 9.517892 30 C 5.829169 8.135089 7.910535 12.682277 9.047105 31 C 4.500105 6.782030 6.560215 11.426416 7.714703 32 H 7.059225 8.501363 7.732732 10.104719 8.038706 33 H 5.474126 7.182603 7.017612 11.440408 8.010768 34 H 2.470335 4.214147 3.203503 7.088256 3.802754 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598731 2.934296 37 H 4.825381 2.718484 2.721969 4.570561 2.155809 38 H 6.851473 5.050249 4.634620 2.667539 3.396652 39 H 6.157534 5.876050 4.619403 2.667716 3.397226 40 H 3.756320 4.032643 2.677031 4.580278 2.144398 41 H 4.847958 7.102633 6.268689 9.801404 6.920512 42 H 7.580115 9.971407 9.579857 13.921143 10.586345 43 H 6.474605 8.684658 8.601619 13.555064 9.809001 44 H 3.044612 4.662536 4.599601 9.535419 5.744027 45 H 2.631765 3.929826 3.455205 7.854346 4.314544 46 H 2.745159 4.782398 4.140472 8.473107 5.014390 47 H 2.699094 4.526519 4.395807 9.382216 5.560870 48 H 3.427879 5.713623 5.374971 10.150537 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015520 9.053859 8.999571 7.885051 6.674454 27 C 8.706634 9.618968 9.369381 8.139049 7.046767 28 C 10.083622 11.000452 10.732926 9.484250 8.412856 29 C 10.820388 11.833971 11.694228 10.505107 9.356419 30 C 10.279622 11.387063 11.407667 10.316517 9.085688 31 C 8.923635 10.050465 10.126490 9.084981 7.826007 32 H 8.965973 9.529666 9.243967 8.345903 7.705073 33 H 8.978182 10.028526 10.214735 9.380411 8.252656 34 H 5.149230 6.027613 5.844137 4.703386 3.517883 35 H 6.802472 8.064205 8.377841 7.511497 6.139667 36 H 2.909841 4.235141 5.267313 5.289048 4.294307 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286406 9.087079 8.705360 7.418609 6.423752 42 H 11.894948 12.899869 12.734360 11.525831 10.396858 43 H 10.990501 12.148154 12.253524 11.212334 9.951669 44 H 6.707963 7.877704 8.206656 7.445536 6.197706 45 H 5.310484 6.356003 6.568144 5.796709 4.630942 46 H 6.362723 7.338454 7.212614 6.061708 4.842002 47 H 6.749225 7.894677 8.044735 7.085125 5.784547 48 H 7.780696 8.868324 8.852739 7.736717 6.467175 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138635 5.137645 5.712866 6.259602 6.255172 33 H 3.393906 4.307512 4.737160 4.448523 3.558004 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938222 4.876686 4.949830 4.038915 36 H 7.234984 8.256588 9.528853 9.938515 9.113527 37 H 8.326231 9.154230 10.513589 11.135742 10.472777 38 H 10.034482 10.646420 12.028813 12.830271 12.335224 39 H 8.101048 8.172786 9.469670 10.584663 10.536119 40 H 5.845645 6.097672 7.445873 8.444715 8.270193 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124755 5.451764 46 H 3.360047 3.611736 4.716626 5.485260 5.324352 47 H 3.995953 4.611069 5.522615 5.912996 5.448141 48 H 2.664145 3.038882 3.795292 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717589 0.000000 33 H 2.932034 4.152755 0.000000 34 H 4.416204 5.388314 5.246269 0.000000 35 H 2.804265 7.004586 4.399250 3.488744 0.000000 36 H 7.763663 9.348779 8.016662 5.250522 5.199779 37 H 9.098702 9.414795 9.050738 5.696779 6.828827 38 H 10.984078 10.350993 10.832896 7.057620 8.936627 39 H 9.377342 8.350171 9.752906 4.963926 8.038064 40 H 7.067271 7.169804 7.724739 2.691027 5.585016 41 H 3.358322 5.064644 5.006800 3.154352 4.414027 42 H 3.376736 6.943181 5.222292 6.904330 5.947167 43 H 2.129381 6.933889 3.785076 6.532442 4.530475 44 H 2.971963 5.153377 2.541287 3.533727 2.451192 45 H 4.130997 4.682286 3.705192 2.395460 3.255562 46 H 4.353282 7.438497 6.391977 2.552893 3.054031 47 H 4.500950 8.579686 6.691638 3.837268 2.508571 48 H 3.199571 7.595266 5.774934 3.652584 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686200 2.449342 0.000000 39 H 6.304022 4.943502 4.291489 0.000000 40 H 4.768746 4.285792 4.942309 2.466012 0.000000 41 H 8.175887 8.844776 10.138229 7.348375 5.422660 42 H 10.993720 12.213746 13.900943 11.566674 9.466231 43 H 9.610338 11.099093 13.062638 11.485689 9.182420 44 H 5.522545 6.719448 8.685133 7.983140 5.777214 45 H 4.826443 5.503111 7.206583 6.318514 4.272283 46 H 5.800020 6.802148 8.358514 6.287299 3.970807 47 H 5.429696 6.936639 8.818345 7.499742 5.133074 48 H 6.718215 8.072407 9.857015 7.990496 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371508 6.436925 6.187931 4.651639 4.331919 47 H 4.720209 6.816436 6.074741 4.766714 4.906404 48 H 3.315800 5.104007 4.705292 4.427656 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497980207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099459174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1338 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1777. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000185 0.000005651 0.000002189 2 9 0.000003000 0.000004293 0.000001948 3 9 -0.000002639 -0.000002488 -0.000001381 4 8 -0.000001013 -0.000001345 -0.000000683 5 7 0.000004562 -0.000001171 0.000000073 6 7 0.000004478 -0.000003833 -0.000000875 7 7 0.000007475 -0.000003134 -0.000000258 8 7 -0.000001604 0.000001391 0.000000098 9 7 -0.000003655 -0.000007475 -0.000003327 10 6 0.000006323 -0.000004444 -0.000001173 11 6 0.000006458 -0.000001262 0.000000513 12 6 0.000003234 0.000000610 0.000000586 13 6 -0.000000032 0.000000930 0.000000131 14 6 -0.000000996 0.000003298 0.000001129 15 6 -0.000004108 0.000003392 0.000000815 16 6 -0.000000854 0.000003162 0.000001094 17 6 -0.000000302 0.000004039 0.000001524 18 6 -0.000001116 0.000001688 0.000000730 19 6 -0.000003225 -0.000005858 -0.000002706 20 6 -0.000001619 -0.000000246 -0.000000358 21 6 -0.000000808 -0.000000098 -0.000000025 22 6 -0.000001372 -0.000001915 -0.000000940 23 6 -0.000002706 -0.000003998 -0.000001841 24 6 -0.000003442 -0.000004204 -0.000001970 25 6 -0.000002902 -0.000002346 -0.000001258 26 6 0.000000137 0.000000903 0.000000234 27 6 -0.000001474 -0.000000808 -0.000000238 28 6 -0.000001440 -0.000000706 -0.000000384 29 6 -0.000000017 0.000001019 0.000000290 30 6 0.000001257 0.000002743 0.000001459 31 6 0.000001595 0.000002460 0.000001262 32 1 0.000006609 -0.000006738 -0.000001791 33 1 0.000006948 0.000000946 0.000001222 34 1 -0.000001311 -0.000001251 -0.000000558 35 1 -0.000000082 0.000004713 0.000001860 36 1 0.000000117 0.000004890 0.000001907 37 1 0.000000131 0.000001536 0.000000631 38 1 -0.000000786 -0.000001717 -0.000000797 39 1 -0.000004453 -0.000005829 -0.000002797 40 1 -0.000003500 -0.000002508 -0.000001432 41 1 -0.000002298 -0.000002275 -0.000001181 42 1 -0.000000183 0.000001060 0.000000348 43 1 0.000002417 0.000004188 0.000001874 44 1 0.000004163 0.000002337 0.000001410 45 1 0.000003164 0.000000097 0.000000381 46 1 -0.000005061 0.000001776 0.000000062 47 1 -0.000005006 0.000005040 0.000001340 48 1 -0.000004252 0.000003488 0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000063 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= -1.36D-12 DEPred=-2.15D-11 R= 6.34D-02 Trust test= 6.34D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00176 0.00231 0.00310 0.00359 0.00697 Eigenvalues --- 0.00884 0.01142 0.01392 0.01695 0.01743 Eigenvalues --- 0.01824 0.01900 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02245 Eigenvalues --- 0.02254 0.02257 0.02274 0.02282 0.02295 Eigenvalues --- 0.02309 0.02314 0.02321 0.02330 0.02570 Eigenvalues --- 0.02613 0.02685 0.03902 0.04548 0.04746 Eigenvalues --- 0.04852 0.04994 0.05370 0.05463 0.05598 Eigenvalues --- 0.05697 0.05948 0.05994 0.06570 0.07044 Eigenvalues --- 0.07593 0.08350 0.08530 0.09625 0.12797 Eigenvalues --- 0.14844 0.15538 0.15887 0.15902 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16031 0.16093 0.16178 0.16588 0.17195 Eigenvalues --- 0.19154 0.19611 0.21056 0.22065 0.22205 Eigenvalues --- 0.22874 0.22960 0.23190 0.23682 0.24120 Eigenvalues --- 0.24298 0.24650 0.24979 0.25002 0.25073 Eigenvalues --- 0.25339 0.25780 0.26016 0.26451 0.26599 Eigenvalues --- 0.29590 0.30033 0.30510 0.31183 0.32562 Eigenvalues --- 0.33842 0.34726 0.34951 0.34992 0.35054 Eigenvalues --- 0.35128 0.35230 0.35470 0.35854 0.35950 Eigenvalues --- 0.35991 0.36007 0.36042 0.36090 0.36188 Eigenvalues --- 0.36431 0.36493 0.36805 0.37372 0.39000 Eigenvalues --- 0.39174 0.40668 0.41559 0.42502 0.42964 Eigenvalues --- 0.43248 0.43850 0.46069 0.46205 0.47026 Eigenvalues --- 0.47201 0.47483 0.47629 0.48051 0.48353 Eigenvalues --- 0.48843 0.49661 0.50786 0.52301 0.53023 Eigenvalues --- 0.53590 0.53789 0.54668 0.55801 0.60373 Eigenvalues --- 0.63732 0.68687 1.29097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.91332303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46570 0.53430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 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0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 -0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 -0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.348813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103214 6.706994 2 9 0 -1.697899 11.030890 3.033314 3 9 0 2.321188 9.169577 -0.074195 4 8 0 1.177294 8.315289 4.492409 5 7 0 1.079632 11.286689 4.980748 6 7 0 2.365470 11.070324 5.325347 7 7 0 2.158497 13.025119 4.211846 8 7 0 -0.480522 7.326301 6.511775 9 7 0 3.577079 4.015028 12.028561 10 6 0 2.968285 12.140118 4.843956 11 6 0 0.977178 12.448413 4.315624 12 6 0 0.046914 10.313811 5.240873 13 6 0 0.063479 9.133609 4.239532 14 6 0 -1.258146 8.319283 4.395899 15 6 0 -1.262544 7.089611 3.487106 16 6 0 -1.427919 7.895400 5.824342 17 6 0 -2.170526 7.374872 8.072310 18 6 0 -0.877210 7.027840 7.795479 19 6 0 2.820743 4.525161 11.313047 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209391 6.270673 10.078581 22 6 0 0.686349 5.659772 10.934056 23 6 0 1.889811 5.153198 10.432541 24 6 0 2.181386 5.264878 9.070371 25 6 0 1.275717 5.875522 8.223210 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995044 28 6 0 1.317747 9.627878 0.693663 29 6 0 0.424144 10.533354 0.153400 30 6 0 -0.604213 11.000357 0.960190 31 6 0 -0.697881 10.542420 2.259053 32 1 0 4.028992 12.289463 4.960032 33 1 0 0.037377 12.824343 3.946972 34 1 0 0.991750 7.853989 5.328310 35 1 0 -2.085138 8.975118 4.125329 36 1 0 -2.727352 7.232253 8.982043 37 1 0 -1.127615 6.672411 10.482502 38 1 0 0.464456 5.577837 11.987988 39 1 0 3.110705 4.872379 8.683964 40 1 0 1.494925 5.956755 7.169174 41 1 0 1.937661 8.464633 2.381735 42 1 0 0.534646 10.864785 -0.868135 43 1 0 -1.328734 11.713591 0.596331 44 1 0 -0.907555 10.831527 5.209481 45 1 0 0.199157 9.921057 6.243318 46 1 0 -0.412144 6.452171 3.721678 47 1 0 -2.178090 6.518172 3.627620 48 1 0 -1.197705 7.387438 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382613 3.401853 5.619259 3.012844 0.000000 6 N 6.202026 4.665397 5.724496 3.113802 1.348681 7 N 7.487689 4.498630 5.767306 4.819125 2.185702 8 N 2.551100 5.225483 7.390686 2.793616 4.523583 9 N 9.328367 12.568300 13.214512 9.002489 10.430052 10 C 7.364419 5.126605 5.781959 4.237988 2.077032 11 C 6.296983 3.287815 5.641598 4.141740 1.342568 12 C 3.966840 2.903772 5.893347 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752974 3.991133 5.463723 2.909593 5.033113 16 C 1.731160 4.206426 7.104369 2.955924 4.301199 17 C 1.711866 6.243502 9.474282 4.990789 5.951773 18 C 2.538383 6.275042 8.760625 4.097412 5.467151 19 C 8.171579 11.458473 12.308104 7.974152 9.425908 20 C 3.975438 7.546967 9.488404 4.770952 6.242647 21 C 4.688189 8.631981 10.857547 6.108082 7.267042 22 C 6.059615 9.846586 11.669319 6.984813 8.201143 23 C 6.749029 10.107793 11.256504 6.766954 8.246100 24 C 6.283988 9.205531 9.944310 5.592043 7.362139 25 C 4.971898 7.896533 8.988367 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869866 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602982 29 C 7.740951 3.611719 2.347437 4.930927 4.929550 30 C 6.833866 2.344125 3.602732 4.781205 4.368318 31 C 5.531242 1.355772 4.055061 3.669369 3.334833 32 H 8.283922 6.171995 6.163905 4.913747 3.115238 33 H 6.208879 2.657522 5.894309 4.682785 2.125880 34 H 4.138691 4.753306 5.717100 0.972602 3.451370 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132796 10.547816 6.047813 6.851419 37 H 4.410463 8.649390 11.383054 6.625169 7.512177 38 H 6.753030 10.705033 12.721804 8.011584 9.059296 39 H 7.106787 9.642602 9.787472 5.758546 7.680003 40 H 4.915183 7.283289 7.966889 3.581710 5.776667 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889350 43 H 7.269941 2.557587 4.499282 5.745264 5.020516 44 H 3.696809 2.323809 6.411247 3.345481 2.051440 45 H 3.624966 3.890331 6.706616 2.569226 2.057735 46 H 4.223787 4.805380 5.409626 2.567401 5.213753 47 H 3.538333 4.576942 6.401319 3.903344 5.931481 48 H 4.648440 3.724840 4.678733 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688095 0.000000 9 N 9.807053 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152132 10.863069 0.000000 11 C 2.201369 1.318663 5.760556 11.720533 2.082952 12 C 2.440317 3.587320 3.289163 9.910067 3.468047 13 C 3.198284 4.419696 2.953876 9.960634 4.224018 14 C 4.643564 5.818265 2.463258 10.008173 5.715090 15 C 5.691019 6.889051 3.133081 10.287442 6.726706 16 C 4.971814 6.463477 1.301537 8.865643 6.189136 17 C 6.463546 8.097463 2.300814 7.744381 7.716037 18 C 5.740923 7.617433 1.376349 6.843735 7.045190 19 C 8.882510 11.095715 6.465056 1.159414 9.992921 20 C 6.220569 8.289060 2.455743 5.377781 7.515899 21 C 7.229093 9.254620 3.729607 4.819514 8.482293 22 C 7.971896 10.079863 4.867800 3.501349 9.181036 23 C 7.830841 10.036751 5.070825 2.586423 9.011794 24 C 6.911027 9.155715 4.228668 3.501567 8.108682 25 C 6.047408 8.245428 2.849237 4.820622 7.316373 26 C 3.621250 4.165705 4.409947 11.310339 4.258530 27 C 4.000657 4.543395 5.167415 11.524349 4.469951 28 C 4.962950 4.962430 6.510104 12.848680 5.124505 29 C 5.550326 5.068319 7.178617 13.908595 5.572761 30 C 5.280010 4.722869 6.658384 13.739973 5.398651 31 C 4.366344 4.258649 5.336320 12.503016 4.761842 32 H 2.094531 2.144697 6.883066 10.891951 1.077440 33 H 3.224362 2.147002 6.088916 12.467782 3.140536 34 H 3.497417 5.417414 1.961283 8.143397 4.744701 35 H 5.063383 5.866722 3.314893 10.914407 6.005892 36 H 7.351125 8.954528 3.340556 7.705690 8.582026 37 H 7.624927 9.511915 4.075901 5.620154 8.858070 38 H 8.841496 10.899548 5.825720 3.483165 10.018477 39 H 7.088738 9.347390 4.861796 3.484090 8.221069 40 H 5.505101 7.690766 2.492032 5.631990 6.768412 41 H 3.954427 4.918953 4.919414 10.749322 4.542456 42 H 6.461686 5.754141 8.247091 14.916445 6.338537 43 H 6.035273 5.191612 7.413518 14.629790 6.057113 44 H 3.283769 3.899717 3.763634 10.633742 4.107086 45 H 2.618472 4.195365 2.695699 8.930877 3.814514 46 H 5.622653 7.074751 2.924623 9.531939 6.711151 47 H 6.651939 7.841406 3.442841 10.486349 7.718220 48 H 5.879863 6.795544 4.132803 11.228147 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503807 1.499649 2.477764 17 C 7.054187 4.644506 4.772224 3.903889 4.682937 18 C 6.703041 4.263522 4.238386 3.656512 4.326011 19 C 10.730358 8.835943 8.881154 8.881420 9.192115 20 C 7.544423 5.242686 5.249811 4.912712 5.438186 21 C 8.531359 6.309997 6.508866 6.131032 6.725126 22 C 9.485456 7.381144 7.567837 7.321308 7.829411 23 C 9.563982 7.548616 7.585019 7.508313 7.869314 24 C 8.698329 6.686759 6.541377 6.558236 6.809049 25 C 7.652533 5.486593 5.287187 5.200071 5.508853 26 C 3.289664 2.527683 1.516853 2.516192 3.004263 27 C 4.022753 3.635859 2.525835 3.555050 3.567978 28 C 4.603260 4.771021 3.793505 4.696190 4.572093 29 C 4.614911 5.106162 4.334264 5.072574 5.081130 30 C 3.982034 4.384012 3.832055 4.406800 4.702408 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118968 6.635842 7.563619 33 H 1.077243 2.824365 3.702403 4.709085 5.898171 34 H 4.704730 2.636491 1.919519 2.479500 3.009344 35 H 4.634412 2.753577 2.157479 1.089607 2.153863 36 H 7.918796 5.584702 5.821967 4.936893 5.688615 37 H 8.707625 6.489528 6.815487 6.306818 7.009124 38 H 10.311783 8.253929 8.534803 8.253647 8.805281 39 H 9.001702 7.130980 6.869982 7.025348 7.144842 40 H 7.110024 4.979861 4.552388 4.566398 4.737575 41 H 4.531330 3.894747 2.722406 3.780365 3.654291 42 H 5.438296 6.153165 5.413616 6.115860 6.037380 43 H 4.437379 5.042179 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087350 2.157230 2.846466 4.213118 46 H 6.183681 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818381 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708428 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828118 7.187911 6.530276 10.534332 7.363074 28 C 6.071575 8.466908 7.874886 11.877206 8.739274 29 C 6.522922 8.911648 8.507851 12.898829 9.517893 30 C 5.829169 8.135092 7.910537 12.682276 9.047106 31 C 4.500106 6.782035 6.560217 11.426413 7.714703 32 H 7.059228 8.501382 7.732739 10.104704 8.038707 33 H 5.474129 7.182617 7.017615 11.440393 8.010765 34 H 2.470336 4.214153 3.203507 7.088257 3.802757 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268691 9.801408 6.920515 42 H 7.580115 9.971410 9.579859 13.921144 10.586347 43 H 6.474606 8.684663 8.601620 13.555061 9.809002 44 H 3.044614 4.662548 4.599603 9.535407 5.744023 45 H 2.631769 3.929843 3.455210 7.854333 4.314541 46 H 2.745160 4.782394 4.140475 8.473122 5.014398 47 H 2.699092 4.526507 4.395805 9.382228 5.560873 48 H 3.427878 5.713617 5.374973 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885041 6.674443 27 C 8.706646 9.618978 9.369383 8.139042 7.046759 28 C 10.083633 11.000462 10.732929 9.484244 8.412849 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387071 11.407666 10.316507 9.085677 31 C 8.923646 10.050473 10.126488 9.084970 7.825995 32 H 8.966006 9.529691 9.243956 8.345857 7.705030 33 H 8.978201 10.028538 10.214724 9.380378 8.252625 34 H 5.149243 6.027623 5.844139 4.703376 3.517871 35 H 6.802474 8.064206 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286418 9.087090 8.705364 7.418604 6.423745 42 H 11.894958 12.899879 12.734362 11.525824 10.396850 43 H 10.990511 12.148162 12.253523 11.212323 9.951659 44 H 6.707977 7.877712 8.206646 7.445510 6.197680 45 H 5.310504 6.356015 6.568134 5.796677 4.630908 46 H 6.362724 7.338459 7.212628 6.061730 4.842023 47 H 6.749216 7.894673 8.044745 7.085147 5.784569 48 H 7.780697 8.868327 8.852750 7.736733 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138632 5.137642 5.712862 6.259598 6.255167 33 H 3.393910 4.307518 4.737167 4.448529 3.558009 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528856 9.938518 9.113531 37 H 8.326251 9.154249 10.513607 11.135761 10.472797 38 H 10.034496 10.646435 12.028828 12.830286 12.335238 39 H 8.101030 8.172771 9.469656 10.584648 10.536101 40 H 5.845622 6.097653 7.445856 8.444697 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124755 5.451764 46 H 3.360044 3.611731 4.716621 5.485256 5.324350 47 H 3.995952 4.611067 5.522613 5.912995 5.448142 48 H 2.664145 3.038881 3.795290 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717585 0.000000 33 H 2.932038 4.152755 0.000000 34 H 4.416203 5.388311 5.246269 0.000000 35 H 2.804265 7.004585 4.399252 3.488744 0.000000 36 H 7.763669 9.348803 8.016678 5.250528 5.199778 37 H 9.098722 9.414857 9.050780 5.696799 6.828833 38 H 10.984092 10.351038 10.832921 7.057635 8.936630 39 H 9.377323 8.350093 9.752854 4.963908 8.038060 40 H 7.067249 7.169727 7.724687 2.690996 5.585012 41 H 3.358322 5.064642 5.006806 3.154352 4.414026 42 H 3.376736 6.943176 5.222298 6.904330 5.947167 43 H 2.129381 6.933884 3.785079 6.532442 4.530476 44 H 2.971964 5.153378 2.541287 3.533726 2.451192 45 H 4.130997 4.682286 3.705192 2.395457 3.255562 46 H 4.353281 7.438493 6.391979 2.552896 3.054031 47 H 4.500951 8.579684 6.691641 3.837270 2.508572 48 H 3.199571 7.595264 5.774937 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844794 10.138245 7.348362 5.422641 42 H 10.993722 12.213765 13.900958 11.566660 9.466215 43 H 9.610343 11.099113 13.062651 11.485670 9.182400 44 H 5.522559 6.719481 8.685150 7.983101 5.777172 45 H 4.826462 5.503154 7.206606 6.318466 4.272226 46 H 5.800014 6.802142 8.358514 6.287328 3.970840 47 H 5.429682 6.936619 8.818335 7.499774 5.133111 48 H 6.718207 8.072403 9.857016 7.990517 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371503 6.436921 6.187930 4.651639 4.331919 47 H 4.720206 6.816435 6.074743 4.766715 4.906404 48 H 3.315798 5.104005 4.705291 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496976912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098455905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000011 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 436. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005705 0.000002195 2 9 0.000002899 0.000004305 0.000002014 3 9 -0.000002758 -0.000002431 -0.000001270 4 8 -0.000001075 -0.000001356 -0.000000647 5 7 0.000004783 -0.000001221 0.000000055 6 7 0.000004663 -0.000003736 -0.000000856 7 7 0.000007375 -0.000003062 -0.000000313 8 7 -0.000001466 0.000001265 0.000000316 9 7 -0.000003624 -0.000007487 -0.000003306 10 6 0.000006249 -0.000004799 -0.000001037 11 6 0.000006392 -0.000000928 0.000000412 12 6 0.000003114 0.000000565 0.000000604 13 6 0.000000275 0.000000800 0.000000353 14 6 -0.000001134 0.000003169 0.000001107 15 6 -0.000004052 0.000003380 0.000000810 16 6 -0.000000937 0.000003204 0.000001101 17 6 -0.000000214 0.000004037 0.000001513 18 6 -0.000001117 0.000001700 0.000000598 19 6 -0.000003270 -0.000005866 -0.000002727 20 6 -0.000001638 -0.000000226 -0.000000315 21 6 -0.000000838 -0.000000040 -0.000000109 22 6 -0.000001354 -0.000001884 -0.000000908 23 6 -0.000002688 -0.000003987 -0.000001863 24 6 -0.000003459 -0.000004230 -0.000002021 25 6 -0.000002912 -0.000002376 -0.000001237 26 6 0.000000158 0.000000856 0.000000351 27 6 -0.000001271 -0.000000862 -0.000000490 28 6 -0.000001375 -0.000000735 -0.000000461 29 6 -0.000000062 0.000001015 0.000000387 30 6 0.000001373 0.000002743 0.000001219 31 6 0.000001450 0.000002627 0.000001195 32 1 0.000006612 -0.000006713 -0.000001793 33 1 0.000006895 0.000000886 0.000001182 34 1 -0.000001329 -0.000001171 -0.000000633 35 1 -0.000000123 0.000004773 0.000001830 36 1 0.000000123 0.000004870 0.000001900 37 1 0.000000155 0.000001582 0.000000630 38 1 -0.000000784 -0.000001700 -0.000000769 39 1 -0.000004459 -0.000005855 -0.000002801 40 1 -0.000003523 -0.000002531 -0.000001414 41 1 -0.000002307 -0.000002271 -0.000001159 42 1 -0.000000193 0.000001049 0.000000390 43 1 0.000002421 0.000004167 0.000001902 44 1 0.000004105 0.000002345 0.000001405 45 1 0.000003145 0.000000079 0.000000406 46 1 -0.000005076 0.000001779 0.000000067 47 1 -0.000005014 0.000005058 0.000001345 48 1 -0.000004256 0.000003511 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007487 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= 6.82D-12 DEPred=-2.35D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00212 0.00227 0.00285 0.00354 0.00697 Eigenvalues --- 0.00887 0.01141 0.01390 0.01696 0.01741 Eigenvalues --- 0.01818 0.01892 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02308 0.02313 0.02320 0.02330 0.02560 Eigenvalues --- 0.02610 0.02682 0.03890 0.04547 0.04737 Eigenvalues --- 0.04852 0.04986 0.05429 0.05461 0.05599 Eigenvalues --- 0.05697 0.05951 0.06002 0.06556 0.06992 Eigenvalues --- 0.07579 0.08385 0.08503 0.09626 0.12796 Eigenvalues --- 0.14826 0.15548 0.15883 0.15905 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16030 0.16090 0.16176 0.16589 0.17216 Eigenvalues --- 0.19168 0.19624 0.21103 0.22066 0.22214 Eigenvalues --- 0.22900 0.22966 0.23127 0.23679 0.24126 Eigenvalues --- 0.24297 0.24683 0.24979 0.25003 0.25080 Eigenvalues --- 0.25337 0.25789 0.26017 0.26497 0.26625 Eigenvalues --- 0.29577 0.30033 0.30507 0.31183 0.32448 Eigenvalues --- 0.33799 0.34727 0.34946 0.34989 0.35056 Eigenvalues --- 0.35097 0.35242 0.35467 0.35853 0.35950 Eigenvalues --- 0.35990 0.36007 0.36043 0.36086 0.36182 Eigenvalues --- 0.36437 0.36493 0.36812 0.37380 0.38930 Eigenvalues --- 0.39227 0.40616 0.41534 0.42496 0.42955 Eigenvalues --- 0.43216 0.43861 0.46059 0.46204 0.47013 Eigenvalues --- 0.47163 0.47455 0.47630 0.48050 0.48353 Eigenvalues --- 0.48838 0.49603 0.50775 0.52211 0.53022 Eigenvalues --- 0.53576 0.53770 0.54632 0.55833 0.60404 Eigenvalues --- 0.63729 0.68813 1.29085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.75006252D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11861535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 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2.12061 -0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00000 0.00000 1.24383 D6 -0.85098 0.00000 0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 0.00000 0.00000 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.054491D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103219 6.706995 2 9 0 -1.697900 11.030887 3.033312 3 9 0 2.321193 9.169580 -0.074192 4 8 0 1.177296 8.315292 4.492411 5 7 0 1.079628 11.286692 4.980748 6 7 0 2.365466 11.070330 5.325349 7 7 0 2.158490 13.025123 4.211847 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577075 4.015018 12.028558 10 6 0 2.968279 12.140124 4.843958 11 6 0 0.977172 12.448416 4.315623 12 6 0 0.046912 10.313812 5.240873 13 6 0 0.063479 9.133609 4.239533 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262540 7.089608 3.487107 16 6 0 -1.427918 7.895400 5.824341 17 6 0 -2.170523 7.374878 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820741 4.525154 11.313044 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209385 6.270684 10.078582 22 6 0 0.686355 5.659781 10.934057 23 6 0 1.889810 5.153193 10.432539 24 6 0 2.181379 5.264862 9.070367 25 6 0 1.275711 5.875508 8.223207 26 6 0 0.192786 9.629639 2.811921 27 6 0 1.221356 9.171552 1.995046 28 6 0 1.317750 9.627880 0.693664 29 6 0 0.424146 10.533353 0.153400 30 6 0 -0.604213 11.000355 0.960189 31 6 0 -0.697881 10.542418 2.259052 32 1 0 4.028986 12.289472 4.960035 33 1 0 0.037371 12.824343 3.946970 34 1 0 0.991752 7.853991 5.328311 35 1 0 -2.085137 8.975114 4.125327 36 1 0 -2.727348 7.232261 8.982046 37 1 0 -1.127603 6.672433 10.482505 38 1 0 0.464466 5.577855 11.987991 39 1 0 3.110693 4.872353 8.683959 40 1 0 1.494914 5.956733 7.169169 41 1 0 1.937664 8.464637 2.381738 42 1 0 0.534648 10.864784 -0.868135 43 1 0 -1.328734 11.713588 0.596329 44 1 0 -0.907559 10.831526 5.209479 45 1 0 0.199155 9.921058 6.243318 46 1 0 -0.412138 6.452170 3.721680 47 1 0 -2.178085 6.518169 3.627620 48 1 0 -1.197700 7.387434 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382607 3.401853 5.619259 3.012844 0.000000 6 N 6.202020 4.665397 5.724496 3.113803 1.348681 7 N 7.487682 4.498629 5.767306 4.819125 2.185702 8 N 2.551100 5.225483 7.390686 2.793617 4.523585 9 N 9.328367 12.568302 13.214512 9.002489 10.430058 10 C 7.364412 5.126605 5.781959 4.237989 2.077032 11 C 6.296976 3.287814 5.641599 4.141741 1.342568 12 C 3.966834 2.903772 5.893347 2.414963 1.442451 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752978 3.991133 5.463723 2.909593 5.033113 16 C 1.731159 4.206425 7.104370 2.955924 4.301198 17 C 1.711866 6.243500 9.474281 4.990788 5.951768 18 C 2.538383 6.275041 8.760625 4.097411 5.467150 19 C 8.171579 11.458474 12.308103 7.974152 9.425914 20 C 3.975438 7.546967 9.488404 4.770952 6.242649 21 C 4.688189 8.631977 10.857544 6.108078 7.267035 22 C 6.059615 9.846584 11.669316 6.984810 8.201139 23 C 6.749029 10.107794 11.256503 6.766954 8.246104 24 C 6.283987 9.205535 9.944312 5.592047 7.362152 25 C 4.971897 7.896537 8.988369 4.458820 6.311331 26 C 5.204122 2.363726 3.615442 2.349641 2.869865 27 C 6.352220 3.613472 2.343372 2.640446 3.661737 28 C 7.503064 4.066513 1.344076 4.021578 4.602982 29 C 7.740950 3.611719 2.347437 4.930927 4.929550 30 C 6.833864 2.344125 3.602732 4.781205 4.368318 31 C 5.531240 1.355772 4.055061 3.669369 3.334833 32 H 8.283916 6.171995 6.163905 4.913747 3.115238 33 H 6.208872 2.657521 5.894309 4.682785 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451371 35 H 2.844897 2.359798 6.090117 3.348669 4.011344 36 H 2.442362 7.132794 10.547816 6.047811 6.851413 37 H 4.410464 8.649383 11.383049 6.625162 7.512163 38 H 6.753030 10.705029 12.721800 8.011580 9.059288 39 H 7.106786 9.642609 9.787476 5.758553 7.680022 40 H 4.915182 7.283296 7.966894 3.581720 5.776687 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889350 43 H 7.269939 2.557587 4.499282 5.745264 5.020516 44 H 3.696802 2.323809 6.411247 3.345481 2.051440 45 H 3.624959 3.890331 6.706616 2.569226 2.057735 46 H 4.223790 4.805380 5.409627 2.567401 5.213753 47 H 3.538339 4.576942 6.401320 3.903344 5.931481 48 H 4.648443 3.724841 4.678734 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688097 0.000000 9 N 9.807060 12.012300 7.606812 0.000000 10 C 1.318932 1.355930 6.152134 10.863078 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198284 4.419696 2.953877 9.960635 4.224018 14 C 4.643565 5.818265 2.463258 10.008172 5.715090 15 C 5.691019 6.889051 3.133079 10.287437 6.726707 16 C 4.971814 6.463476 1.301537 8.865643 6.189135 17 C 6.463541 8.097457 2.300814 7.744381 7.716031 18 C 5.740922 7.617432 1.376349 6.843734 7.045189 19 C 8.882516 11.095722 6.465056 1.159414 9.992929 20 C 6.220570 8.289061 2.455743 5.377781 7.515900 21 C 7.229086 9.254613 3.729606 4.819514 8.482286 22 C 7.971892 10.079859 4.867799 3.501348 9.181031 23 C 7.830846 10.036756 5.070825 2.586423 9.011800 24 C 6.911042 9.155730 4.228669 3.501567 8.108698 25 C 6.047422 8.245441 2.849237 4.820622 7.316387 26 C 3.621250 4.165705 4.409947 11.310340 4.258530 27 C 4.000657 4.543395 5.167416 11.524349 4.469951 28 C 4.962950 4.962430 6.510104 12.848680 5.124505 29 C 5.550326 5.068319 7.178617 13.908595 5.572760 30 C 5.280010 4.722869 6.658384 13.739974 5.398651 31 C 4.366344 4.258649 5.336320 12.503018 4.761842 32 H 2.094531 2.144697 6.883069 10.891961 1.077440 33 H 3.224362 2.147002 6.088917 12.467789 3.140536 34 H 3.497418 5.417415 1.961283 8.143397 4.744702 35 H 5.063383 5.866722 3.314893 10.914407 6.005892 36 H 7.351119 8.954521 3.340556 7.705689 8.582020 37 H 7.624912 9.511899 4.075900 5.620154 8.858054 38 H 8.841486 10.899538 5.825720 3.483165 10.018466 39 H 7.088761 9.347413 4.861796 3.484090 8.221094 40 H 5.505125 7.690788 2.492033 5.631990 6.768437 41 H 3.954427 4.918953 4.919414 10.749322 4.542456 42 H 6.461685 5.754141 8.247091 14.916445 6.338537 43 H 6.035273 5.191611 7.413518 14.629791 6.057112 44 H 3.283769 3.899717 3.763635 10.633746 4.107086 45 H 2.618472 4.195365 2.695701 8.930882 3.814514 46 H 5.622653 7.074751 2.924620 9.531933 6.711151 47 H 6.651940 7.841406 3.442839 10.486343 7.718220 48 H 5.879863 6.795544 4.132801 11.228142 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054182 4.644502 4.772222 3.903889 4.682939 18 C 6.703040 4.263521 4.238385 3.656512 4.326011 19 C 10.730364 8.835946 8.881155 8.881419 9.192111 20 C 7.544425 5.242687 5.249810 4.912712 5.438184 21 C 8.531353 6.309992 6.508863 6.131031 6.725126 22 C 9.485452 7.381140 7.567834 7.321307 7.829410 23 C 9.563986 7.548619 7.585020 7.508312 7.869310 24 C 8.698341 6.686768 6.541381 6.558235 6.809043 25 C 7.652545 5.486602 5.287191 5.200071 5.508847 26 C 3.289664 2.527683 1.516853 2.516192 3.004264 27 C 4.022753 3.635859 2.525835 3.555051 3.567979 28 C 4.603260 4.771021 3.793505 4.696190 4.572093 29 C 4.614911 5.106162 4.334264 5.072575 5.081131 30 C 3.982034 4.384012 3.832055 4.406800 4.702408 31 C 3.266208 3.081921 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118968 6.635843 7.563619 33 H 1.077243 2.824365 3.702403 4.709084 5.898171 34 H 4.704731 2.636492 1.919519 2.479500 3.009342 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918790 5.584697 5.821965 4.936893 5.688617 37 H 8.707611 6.489517 6.815480 6.306816 7.009126 38 H 10.311775 8.253922 8.534798 8.253645 8.805281 39 H 9.001722 7.130993 6.869988 7.025348 7.144834 40 H 7.110044 4.979876 4.552397 4.566398 4.737567 41 H 4.531330 3.894746 2.722406 3.780366 3.654292 42 H 5.438296 6.153165 5.413616 6.115860 6.037381 43 H 4.437378 5.042179 4.676268 5.095393 5.453638 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087350 2.157230 2.846466 4.213117 46 H 6.183681 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818381 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828118 7.187910 6.530276 10.534332 7.363074 28 C 6.071575 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047105 31 C 4.500105 6.782033 6.560216 11.426414 7.714703 32 H 7.059228 8.501377 7.732738 10.104712 8.038709 33 H 5.474127 7.182611 7.017613 11.440399 8.010766 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032646 2.677032 4.580277 2.144399 41 H 4.847958 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971409 9.579858 13.921144 10.586347 43 H 6.474605 8.684661 8.601620 13.555062 9.809002 44 H 3.044613 4.662543 4.599601 9.535410 5.744024 45 H 2.631768 3.929838 3.455208 7.854338 4.314542 46 H 2.745160 4.782395 4.140474 8.473117 5.014395 47 H 2.699092 4.526510 4.395805 9.382223 5.560871 48 H 3.427879 5.713619 5.374972 10.150544 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053866 8.999571 7.885045 6.674447 27 C 8.706642 9.618975 9.369383 8.139044 7.046762 28 C 10.083630 11.000459 10.732928 9.484246 8.412852 29 C 10.820395 11.833978 11.694229 10.505102 9.356413 30 C 10.279629 11.387069 11.407667 10.316510 9.085681 31 C 8.923642 10.050471 10.126489 9.084974 7.825999 32 H 8.965998 9.529686 9.243963 8.345874 7.705046 33 H 8.978195 10.028534 10.214728 9.380390 8.252635 34 H 5.149239 6.027621 5.844139 4.703380 3.517875 35 H 6.802473 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705363 7.418606 6.423748 42 H 11.894955 12.899876 12.734362 11.525826 10.396853 43 H 10.990508 12.148160 12.253523 11.212327 9.951662 44 H 6.707972 7.877709 8.206649 7.445518 6.197688 45 H 5.310498 6.356011 6.568137 5.796687 4.630919 46 H 6.362723 7.338457 7.212623 6.061723 4.842016 47 H 6.749218 7.894674 8.044741 7.085139 5.784561 48 H 7.780696 8.868325 8.852746 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138632 5.137642 5.712862 6.259597 6.255167 33 H 3.393910 4.307518 4.737167 4.448528 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256590 9.528855 9.938516 9.113529 37 H 8.326245 9.154244 10.513602 11.135755 10.472791 38 H 10.034492 10.646431 12.028824 12.830282 12.335234 39 H 8.101036 8.172776 9.469661 10.584653 10.536107 40 H 5.845630 6.097659 7.445862 8.444703 8.270180 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668850 6.124755 5.451764 46 H 3.360045 3.611732 4.716622 5.485258 5.324351 47 H 3.995953 4.611067 5.522613 5.912995 5.448142 48 H 2.664146 3.038881 3.795291 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717585 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416204 5.388312 5.246269 0.000000 35 H 2.804265 7.004585 4.399251 3.488744 0.000000 36 H 7.763667 9.348796 8.016672 5.250526 5.199778 37 H 9.098716 9.414840 9.050766 5.696794 6.828831 38 H 10.984088 10.351027 10.832913 7.057631 8.936629 39 H 9.377329 8.350121 9.752872 4.963914 8.038061 40 H 7.067256 7.169754 7.724704 2.691006 5.585013 41 H 3.358322 5.064643 5.006806 3.154352 4.414026 42 H 3.376736 6.943176 5.222297 6.904330 5.947166 43 H 2.129381 6.933883 3.785078 6.532442 4.530475 44 H 2.971964 5.153377 2.541287 3.533726 2.451192 45 H 4.130997 4.682286 3.705192 2.395457 3.255563 46 H 4.353281 7.438494 6.391979 2.552895 3.054031 47 H 4.500951 8.579685 6.691641 3.837269 2.508572 48 H 3.199572 7.595264 5.774937 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844789 10.138241 7.348366 5.422648 42 H 10.993721 12.213759 13.900954 11.566665 9.466220 43 H 9.610341 11.099107 13.062647 11.485676 9.182407 44 H 5.522554 6.719470 8.685144 7.983113 5.777185 45 H 4.826456 5.503141 7.206599 6.318481 4.272244 46 H 5.800016 6.802144 8.358514 6.287318 3.970829 47 H 5.429686 6.936625 8.818337 7.499763 5.133098 48 H 6.718210 8.072404 9.857015 7.990510 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371504 6.436923 6.187931 4.651639 4.331919 47 H 4.720206 6.816436 6.074743 4.766715 4.906404 48 H 3.315798 5.104006 4.705292 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497449313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098928289 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005694 0.000002207 2 9 0.000002863 0.000004323 0.000002054 3 9 -0.000002802 -0.000002420 -0.000001231 4 8 -0.000001051 -0.000001362 -0.000000663 5 7 0.000004796 -0.000001253 0.000000108 6 7 0.000004776 -0.000003691 -0.000000888 7 7 0.000007349 -0.000003035 -0.000000342 8 7 -0.000001400 0.000001243 0.000000406 9 7 -0.000003672 -0.000007438 -0.000003353 10 6 0.000006202 -0.000004906 -0.000000975 11 6 0.000006416 -0.000000833 0.000000353 12 6 0.000003079 0.000000527 0.000000615 13 6 0.000000289 0.000000732 0.000000426 14 6 -0.000001116 0.000003167 0.000001082 15 6 -0.000004066 0.000003370 0.000000806 16 6 -0.000000993 0.000003232 0.000001079 17 6 -0.000000158 0.000004004 0.000001490 18 6 -0.000001113 0.000001680 0.000000660 19 6 -0.000002963 -0.000006085 -0.000002434 20 6 -0.000001665 -0.000000217 -0.000000337 21 6 -0.000000870 -0.000000031 -0.000000236 22 6 -0.000001594 -0.000001818 -0.000000840 23 6 -0.000002764 -0.000003931 -0.000001951 24 6 -0.000003400 -0.000004173 -0.000002249 25 6 -0.000003018 -0.000002296 -0.000001234 26 6 0.000000172 0.000000818 0.000000409 27 6 -0.000001184 -0.000000902 -0.000000586 28 6 -0.000001397 -0.000000699 -0.000000509 29 6 -0.000000042 0.000000980 0.000000440 30 6 0.000001427 0.000002740 0.000001140 31 6 0.000001371 0.000002716 0.000001116 32 1 0.000006609 -0.000006708 -0.000001803 33 1 0.000006882 0.000000894 0.000001188 34 1 -0.000001343 -0.000001166 -0.000000631 35 1 -0.000000135 0.000004797 0.000001817 36 1 0.000000125 0.000004876 0.000001875 37 1 0.000000170 0.000001534 0.000000631 38 1 -0.000000779 -0.000001741 -0.000000725 39 1 -0.000004403 -0.000005847 -0.000002783 40 1 -0.000003498 -0.000002514 -0.000001391 41 1 -0.000002318 -0.000002277 -0.000001141 42 1 -0.000000198 0.000001046 0.000000411 43 1 0.000002427 0.000004165 0.000001919 44 1 0.000004066 0.000002369 0.000001400 45 1 0.000003148 0.000000071 0.000000417 46 1 -0.000005061 0.000001778 0.000000074 47 1 -0.000005014 0.000005066 0.000001349 48 1 -0.000004255 0.000003522 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000056 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 Trust test= 0.00D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00317 0.00382 0.00701 Eigenvalues --- 0.00891 0.01148 0.01396 0.01695 0.01743 Eigenvalues --- 0.01813 0.01890 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02245 Eigenvalues --- 0.02254 0.02256 0.02273 0.02282 0.02295 Eigenvalues --- 0.02309 0.02314 0.02321 0.02331 0.02567 Eigenvalues --- 0.02611 0.02679 0.03907 0.04549 0.04737 Eigenvalues --- 0.04868 0.04985 0.05446 0.05461 0.05607 Eigenvalues --- 0.05698 0.05961 0.06000 0.06563 0.06994 Eigenvalues --- 0.07586 0.08472 0.08540 0.09631 0.12793 Eigenvalues --- 0.14833 0.15549 0.15886 0.15905 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16091 0.16173 0.16605 0.17216 Eigenvalues --- 0.19162 0.19633 0.21095 0.22064 0.22211 Eigenvalues --- 0.22892 0.22954 0.23145 0.23680 0.24126 Eigenvalues --- 0.24297 0.24665 0.24974 0.25002 0.25072 Eigenvalues --- 0.25326 0.25806 0.26041 0.26549 0.26682 Eigenvalues --- 0.29608 0.30035 0.30505 0.31174 0.32514 Eigenvalues --- 0.33787 0.34736 0.34947 0.34993 0.35058 Eigenvalues --- 0.35091 0.35246 0.35468 0.35854 0.35950 Eigenvalues --- 0.35991 0.36008 0.36052 0.36085 0.36182 Eigenvalues --- 0.36440 0.36492 0.36789 0.37412 0.38925 Eigenvalues --- 0.39245 0.40668 0.41562 0.42549 0.42962 Eigenvalues --- 0.43214 0.43882 0.46045 0.46203 0.47053 Eigenvalues --- 0.47200 0.47485 0.47630 0.48051 0.48342 Eigenvalues --- 0.48840 0.49762 0.50787 0.52177 0.53084 Eigenvalues --- 0.53599 0.53756 0.54631 0.55825 0.60409 Eigenvalues --- 0.63706 0.68909 1.29108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.92574125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60266433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.564874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902609 8.103168 6.706978 2 9 0 -1.697878 11.030913 3.033341 3 9 0 2.321156 9.169565 -0.074215 4 8 0 1.177288 8.315261 4.492392 5 7 0 1.079663 11.286670 4.980739 6 7 0 2.365510 11.070282 5.325290 7 7 0 2.158521 13.025103 4.211838 8 7 0 -0.480522 7.326313 6.511781 9 7 0 3.577089 4.015090 12.028595 10 6 0 2.968321 12.140079 4.843900 11 6 0 0.977199 12.448409 4.315643 12 6 0 0.046943 10.313797 5.240878 13 6 0 0.063482 9.133599 4.239531 14 6 0 -1.258152 8.319290 4.395903 15 6 0 -1.262574 7.089625 3.487100 16 6 0 -1.427923 7.895398 5.824342 17 6 0 -2.170547 7.374825 8.072295 18 6 0 -0.877219 7.027826 7.795477 19 6 0 2.820750 4.525209 11.313074 20 6 0 0.069088 6.385300 8.712486 21 6 0 -0.209437 6.270606 10.078571 22 6 0 0.686308 5.659720 10.934053 23 6 0 1.889814 5.153229 10.432560 24 6 0 2.181428 5.264975 9.070404 25 6 0 1.275754 5.875602 8.223236 26 6 0 0.192783 9.629637 2.811921 27 6 0 1.221339 9.171539 1.995033 28 6 0 1.317728 9.627875 0.693654 29 6 0 0.424134 10.533367 0.153405 30 6 0 -0.604210 11.000379 0.960207 31 6 0 -0.697874 10.542435 2.259067 32 1 0 4.029034 12.289409 4.959943 33 1 0 0.037391 12.824357 3.947031 34 1 0 0.991750 7.853972 5.328300 35 1 0 -2.085137 8.975138 4.125343 36 1 0 -2.727381 7.232186 8.982019 37 1 0 -1.127696 6.672277 10.482477 38 1 0 0.464383 5.577733 11.987975 39 1 0 3.110781 4.872541 8.684013 40 1 0 1.494994 5.956886 7.169210 41 1 0 1.937639 8.464609 2.381713 42 1 0 0.534631 10.864804 -0.868128 43 1 0 -1.328723 11.713627 0.596359 44 1 0 -0.907523 10.831521 5.209501 45 1 0 0.199197 9.921038 6.243319 46 1 0 -0.412179 6.452174 3.721657 47 1 0 -2.178125 6.518196 3.627619 48 1 0 -1.197744 7.387460 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849606 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647035 4.215468 4.784576 0.000000 5 N 5.382665 3.401839 5.619252 3.012853 0.000000 6 N 6.202089 4.665373 5.724451 3.113797 1.348681 7 N 7.487737 4.498607 5.767311 4.819143 2.185702 8 N 2.551100 5.225473 7.390692 2.793615 4.523571 9 N 9.328369 12.568279 13.214537 9.002493 10.430018 10 C 7.364478 5.126577 5.781923 4.237993 2.077032 11 C 6.297025 3.287801 5.641622 4.141761 1.342568 12 C 3.966886 2.903769 5.893346 2.414965 1.442451 13 C 3.993468 2.856061 4.868962 1.405054 2.493537 14 C 2.844648 3.066403 5.789332 2.437353 3.822663 15 C 3.752945 3.991132 5.463720 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955926 4.301206 17 C 1.711866 6.243513 9.474287 4.990804 5.951816 18 C 2.538384 6.275040 8.760633 4.097421 5.467164 19 C 8.171581 11.458454 12.308127 7.974156 9.425879 20 C 3.975438 7.546958 9.488417 4.770959 6.242646 21 C 4.688187 8.631990 10.857575 6.108111 7.267088 22 C 6.059614 9.846589 11.669349 6.984838 8.201173 23 C 6.749030 10.107776 11.256524 6.766959 8.246078 24 C 6.283991 9.205497 9.944315 5.592024 7.362068 25 C 4.971901 7.896501 8.988367 4.458792 6.311251 26 C 5.204136 2.363726 3.615442 2.349641 2.869858 27 C 6.352227 3.613472 2.343371 2.640446 3.661733 28 C 7.503069 4.066513 1.344075 4.021578 4.602974 29 C 7.740957 3.611719 2.347437 4.930927 4.929537 30 C 6.833876 2.344126 3.602732 4.781205 4.368302 31 C 5.531256 1.355772 4.055061 3.669369 3.334819 32 H 8.283986 6.171963 6.163848 4.913747 3.115238 33 H 6.208908 2.657524 5.894363 4.682812 2.125880 34 H 4.138705 4.753303 5.717104 0.972602 3.451368 35 H 2.844896 2.359798 6.090116 3.348668 4.011339 36 H 2.442360 7.132809 10.547821 6.047829 6.851472 37 H 4.410460 8.649419 11.383092 6.625215 7.512269 38 H 6.753027 10.705046 12.721843 8.011620 9.059353 39 H 7.106790 9.642554 9.787466 5.758507 7.679891 40 H 4.915190 7.283241 7.966872 3.581651 5.776547 41 H 6.501274 4.497501 2.583724 2.248423 3.931296 42 H 8.764902 4.498128 2.587625 5.970624 5.889336 43 H 7.269952 2.557588 4.499282 5.745264 5.020498 44 H 3.696852 2.323810 6.411250 3.345481 2.051439 45 H 3.625028 3.890331 6.706613 2.569227 2.057737 46 H 4.223762 4.805377 5.409619 2.567398 5.213754 47 H 3.538286 4.576943 6.401317 3.903341 5.931480 48 H 4.648413 3.724837 4.678733 3.271875 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688086 0.000000 9 N 9.807036 12.012259 7.606815 0.000000 10 C 1.318932 1.355930 6.152129 10.863051 0.000000 11 C 2.201369 1.318663 5.760542 11.720492 2.082952 12 C 2.440317 3.587320 3.289145 9.910033 3.468047 13 C 3.198272 4.419701 2.953870 9.960627 4.224011 14 C 4.643559 5.818265 2.463261 10.008181 5.715085 15 C 5.691007 6.889052 3.133101 10.287480 6.726698 16 C 4.971828 6.463484 1.301537 8.865646 6.189147 17 C 6.463610 8.097506 2.300813 7.744382 7.716096 18 C 5.740955 7.617448 1.376349 6.843736 7.045219 19 C 8.882499 11.095688 6.465059 1.159414 9.992909 20 C 6.220588 8.289062 2.455744 5.377782 7.515916 21 C 7.229172 9.254675 3.729610 4.819515 8.482372 22 C 7.971959 10.079904 4.867804 3.501349 9.181100 23 C 7.830837 10.036732 5.070828 2.586423 9.011790 24 C 6.910959 9.155641 4.228669 3.501568 8.108612 25 C 6.047343 8.245359 2.849236 4.820623 7.316307 26 C 3.621218 4.165703 4.409944 11.310338 4.258506 27 C 4.000620 4.543400 5.167418 11.524361 4.469924 28 C 4.962905 4.962429 6.510107 12.848694 5.124468 29 C 5.550280 5.068306 7.178617 13.908601 5.572716 30 C 5.279968 4.722848 6.658381 13.739969 5.398608 31 C 4.366310 4.258632 5.336315 12.503008 4.761808 32 H 2.094531 2.144697 6.883068 10.891944 1.077440 33 H 3.224363 2.147002 6.088898 12.467732 3.140536 34 H 3.497410 5.417420 1.961284 8.143399 4.744702 35 H 5.063374 5.866714 3.314891 10.914407 6.005882 36 H 7.351203 8.954583 3.340555 7.705691 8.582101 37 H 7.625059 9.512021 4.075908 5.620153 8.858203 38 H 8.841592 10.899621 5.825725 3.483165 10.018577 39 H 7.088614 9.347268 4.861794 3.484091 8.220941 40 H 5.504967 7.690644 2.492028 5.631990 6.768281 41 H 3.954396 4.918969 4.919419 10.749342 4.542439 42 H 6.461638 5.754126 8.247092 14.916454 6.338489 43 H 6.035233 5.191583 7.413514 14.629781 6.057067 44 H 3.283772 3.899713 3.763609 10.633697 4.107086 45 H 2.618483 4.195365 2.695680 8.930834 3.814520 46 H 5.622643 7.074756 2.924650 9.531991 6.711145 47 H 6.651931 7.841406 3.442862 10.486393 7.718213 48 H 5.879844 6.795543 4.132821 11.228189 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866825 3.896904 2.549982 1.529058 0.000000 16 C 5.365696 2.892112 2.503809 1.499649 2.477763 17 C 7.054218 4.644539 4.772238 3.903888 4.682923 18 C 6.703046 4.263526 4.238390 3.656514 4.326018 19 C 10.730322 8.835911 8.881148 8.881427 9.192151 20 C 7.544414 5.242675 5.249810 4.912716 5.438203 21 C 8.531395 6.310024 6.508887 6.131038 6.725131 22 C 9.485477 7.381156 7.567852 7.321315 7.829424 23 C 9.563953 7.548589 7.585014 7.508320 7.869345 24 C 8.698255 6.686695 6.541351 6.558239 6.809095 25 C 7.652464 5.486530 5.287159 5.200074 5.508897 26 C 3.289676 2.527682 1.516853 2.516191 3.004262 27 C 4.022774 3.635859 2.525835 3.555049 3.567976 28 C 4.603279 4.771020 3.793505 4.696189 4.572090 29 C 4.614921 5.106160 4.334264 5.072574 5.081128 30 C 3.982034 4.384009 3.832055 4.406799 4.702407 31 C 3.266208 3.081918 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118958 6.635835 7.563606 33 H 1.077243 2.824366 3.702423 4.709092 5.898186 34 H 4.704736 2.636483 1.919517 2.479504 3.009355 35 H 4.634407 2.753578 2.157479 1.089607 2.153862 36 H 7.918836 5.584741 5.821983 4.936891 5.688595 37 H 8.707705 6.489592 6.815526 6.306827 7.009114 38 H 10.311830 8.253961 8.534828 8.253655 8.805286 39 H 9.001589 7.130887 6.869940 7.025350 7.144901 40 H 7.109911 4.979758 4.552335 4.566399 4.737638 41 H 4.531357 3.894747 2.722407 3.780364 3.654288 42 H 5.438305 6.153162 5.413616 6.115859 6.037378 43 H 4.437371 5.042176 4.676268 5.095393 5.453637 44 H 2.639221 1.086291 2.183262 2.663866 4.134551 45 H 3.272434 1.087350 2.157231 2.846472 4.213124 46 H 6.183691 4.175040 2.772091 2.157870 1.088363 47 H 6.752546 4.686162 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598182 5.684325 0.000000 20 C 3.586476 2.530804 1.466029 4.218369 0.000000 21 C 4.714140 3.015029 2.496364 3.708428 1.398899 22 C 5.964677 4.392365 3.763906 2.446756 2.417186 23 C 6.305754 5.195467 4.257322 1.427009 2.791361 24 C 5.521182 4.938357 3.753452 2.446540 2.417687 25 C 4.140548 3.761309 2.479091 3.709134 1.398285 26 C 3.835226 6.192014 5.722775 10.258216 6.734812 27 C 4.828119 7.187919 6.530283 10.534343 7.363083 28 C 6.071576 8.466914 7.874892 11.877219 8.739282 29 C 6.522923 8.911654 8.507855 12.898835 9.517898 30 C 5.829170 8.135100 7.910539 12.682272 9.047105 31 C 4.500107 6.782045 6.560218 11.426406 7.714701 32 H 7.059242 8.501451 7.732776 10.104703 8.038735 33 H 5.474128 7.182631 7.017608 11.440347 8.010745 34 H 2.470342 4.214168 3.203517 7.088259 3.802764 35 H 2.117633 4.259897 4.326774 9.774102 5.691206 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825389 2.718473 2.721971 4.570560 2.155810 38 H 6.851478 5.050242 4.634620 2.667539 3.396653 39 H 6.157533 5.876057 4.619404 2.667718 3.397226 40 H 3.756320 4.032655 2.677035 4.580277 2.144399 41 H 4.847959 7.102643 6.268701 9.801427 6.920527 42 H 7.580116 9.971415 9.579863 13.921152 10.586352 43 H 6.474606 8.684670 8.601621 13.555053 9.808999 44 H 3.044612 4.662570 4.599596 9.535365 5.744002 45 H 2.631782 3.929890 3.455219 7.854293 4.314529 46 H 2.745162 4.782383 4.140488 8.473171 5.014425 47 H 2.699089 4.526479 4.395807 9.382269 5.560890 48 H 3.427878 5.713604 5.374979 10.150587 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015552 9.053885 8.999571 7.885023 6.674423 27 C 8.706671 9.619003 9.369394 8.139034 7.046749 28 C 10.083657 11.000487 10.732941 9.484239 8.412842 29 C 10.820419 11.833999 11.694235 10.505089 9.356399 30 C 10.279648 11.387084 11.407664 10.316488 9.085658 31 C 8.923661 10.050484 10.126482 9.084947 7.825972 32 H 8.966101 9.529774 9.243964 8.345790 7.704969 33 H 8.978216 10.028539 10.214684 9.380304 8.252555 34 H 5.149269 6.027645 5.844142 4.703358 3.517848 35 H 6.802476 8.064208 8.377841 7.511492 6.139661 36 H 2.909830 4.235134 5.267317 5.289058 4.294318 37 H 1.080592 2.125982 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286447 9.087120 8.705381 7.418603 6.423740 42 H 11.894979 12.899899 12.734369 11.525816 10.396841 43 H 10.990524 12.148171 12.253516 11.212301 9.951637 44 H 6.707989 7.877710 8.206610 7.445443 6.197615 45 H 5.310536 6.356028 6.568099 5.796600 4.630831 46 H 6.362737 7.338482 7.212672 6.061792 4.842082 47 H 6.749209 7.894678 8.044780 7.085208 5.784627 48 H 7.780704 8.868343 8.852784 7.736780 6.467232 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138600 5.137602 5.712807 6.259536 6.255112 33 H 3.393945 4.307564 4.737217 4.448574 3.558042 34 H 3.181744 3.591569 4.973222 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.235001 8.256600 9.528863 9.938524 9.113539 37 H 8.326288 9.154288 10.513644 11.135795 10.472829 38 H 10.034523 10.646469 12.028862 12.830314 12.335260 39 H 8.100996 8.172749 9.469640 10.584626 10.536069 40 H 5.845581 6.097622 7.445831 8.444669 8.270139 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668848 6.124753 5.451762 46 H 3.360040 3.611725 4.716615 5.485251 5.324346 47 H 3.995952 4.611065 5.522612 5.912995 5.448143 48 H 2.664145 3.038881 3.795290 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717543 0.000000 33 H 2.932065 4.152755 0.000000 34 H 4.416203 5.388310 5.246279 0.000000 35 H 2.804265 7.004573 4.399251 3.488747 0.000000 36 H 7.763679 9.348890 8.016698 5.250544 5.199775 37 H 9.098755 9.415010 9.050833 5.696841 6.828838 38 H 10.984113 10.351162 10.832944 7.057666 8.936632 39 H 9.377285 8.349959 9.752749 4.963873 8.038056 40 H 7.067208 7.169593 7.724585 2.690936 5.585008 41 H 3.358322 5.064612 5.006852 3.154356 4.414024 42 H 3.376736 6.943109 5.222342 6.904331 5.947166 43 H 2.129381 6.933827 3.785102 6.532442 4.530476 44 H 2.971966 5.153379 2.541277 3.533716 2.451190 45 H 4.130996 4.682295 3.705183 2.395446 3.255569 46 H 4.353277 7.438483 6.391997 2.552910 3.054030 47 H 4.500952 8.579674 6.691652 3.837280 2.508573 48 H 3.199570 7.595241 5.774958 3.652601 2.478184 36 37 38 39 40 36 H 0.000000 37 H 2.263596 0.000000 38 H 4.686187 2.449339 0.000000 39 H 6.304036 4.943501 4.291489 0.000000 40 H 4.768765 4.285793 4.942308 2.466009 0.000000 41 H 8.175898 8.844835 10.138284 7.348347 5.422613 42 H 10.993727 12.213798 13.900987 11.566640 9.466190 43 H 9.610351 11.099142 13.062670 11.485635 9.182364 44 H 5.522588 6.719529 8.685167 7.983010 5.777077 45 H 4.826516 5.503231 7.206642 6.318357 4.272103 46 H 5.799999 6.802139 8.358529 6.287405 3.970924 47 H 5.429647 6.936586 8.818326 7.499856 5.133200 48 H 6.718188 8.072397 9.857025 7.990577 5.625182 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657640 6.246479 4.715570 0.000000 45 H 4.478322 7.181636 6.118503 1.767085 0.000000 46 H 3.371496 6.436916 6.187926 4.651637 4.331925 47 H 4.720203 6.816435 6.074744 4.766713 4.906412 48 H 3.315799 5.104003 4.705289 4.427655 4.776976 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704140 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495877587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097356565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000005688 0.000002266 2 9 0.000002992 0.000004311 0.000001936 3 9 -0.000002621 -0.000002473 -0.000001414 4 8 -0.000001056 -0.000001291 -0.000000526 5 7 0.000004346 -0.000001306 0.000000157 6 7 0.000004340 -0.000003802 -0.000000848 7 7 0.000007583 -0.000003235 -0.000000168 8 7 -0.000001567 0.000001379 0.000000033 9 7 -0.000003712 -0.000007445 -0.000003407 10 6 0.000006319 -0.000004243 -0.000001300 11 6 0.000006739 -0.000001271 0.000000428 12 6 0.000003284 0.000000595 0.000000565 13 6 0.000000106 0.000001146 0.000000069 14 6 -0.000001059 0.000003253 0.000001144 15 6 -0.000004075 0.000003465 0.000000875 16 6 -0.000000834 0.000002975 0.000001217 17 6 -0.000000463 0.000004159 0.000001666 18 6 -0.000001150 0.000001719 0.000000302 19 6 -0.000003341 -0.000005811 -0.000002765 20 6 -0.000001587 -0.000000259 -0.000000196 21 6 -0.000000851 -0.000000072 0.000000094 22 6 -0.000001191 -0.000001912 -0.000000980 23 6 -0.000002676 -0.000004004 -0.000001782 24 6 -0.000003560 -0.000004254 -0.000001921 25 6 -0.000002701 -0.000002481 -0.000001334 26 6 0.000000128 0.000000924 0.000000156 27 6 -0.000001514 -0.000000803 -0.000000179 28 6 -0.000001379 -0.000000809 -0.000000364 29 6 -0.000000077 0.000001119 0.000000246 30 6 0.000001195 0.000002742 0.000001524 31 6 0.000001684 0.000002327 0.000001248 32 1 0.000006578 -0.000006724 -0.000001762 33 1 0.000006867 0.000000901 0.000001193 34 1 -0.000001325 -0.000001229 -0.000000652 35 1 -0.000000074 0.000004696 0.000001860 36 1 0.000000146 0.000004845 0.000001955 37 1 0.000000149 0.000001653 0.000000631 38 1 -0.000000788 -0.000001668 -0.000000775 39 1 -0.000004464 -0.000005874 -0.000002821 40 1 -0.000003555 -0.000002545 -0.000001415 41 1 -0.000002289 -0.000002239 -0.000001178 42 1 -0.000000161 0.000001060 0.000000317 43 1 0.000002406 0.000004185 0.000001872 44 1 0.000004188 0.000002318 0.000001453 45 1 0.000003189 0.000000035 0.000000354 46 1 -0.000005091 0.000001761 0.000000052 47 1 -0.000005009 0.000005041 0.000001336 48 1 -0.000004230 0.000003450 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007583 RMS 0.000002807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000090 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= 1.77D-11 DEPred=-3.56D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00216 0.00226 0.00295 0.00358 0.00703 Eigenvalues --- 0.00891 0.01143 0.01390 0.01695 0.01742 Eigenvalues --- 0.01810 0.01887 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02242 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02308 0.02314 0.02321 0.02332 0.02550 Eigenvalues --- 0.02606 0.02676 0.03902 0.04548 0.04736 Eigenvalues --- 0.04866 0.04998 0.05442 0.05456 0.05605 Eigenvalues --- 0.05698 0.05941 0.05995 0.06538 0.06995 Eigenvalues --- 0.07580 0.08469 0.08532 0.09627 0.12790 Eigenvalues --- 0.14752 0.15545 0.15879 0.15903 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16030 0.16089 0.16171 0.16579 0.17224 Eigenvalues --- 0.19167 0.19626 0.21092 0.22065 0.22241 Eigenvalues --- 0.22928 0.22972 0.23124 0.23687 0.24128 Eigenvalues --- 0.24318 0.24704 0.24975 0.25002 0.25081 Eigenvalues --- 0.25342 0.25828 0.26052 0.26535 0.26675 Eigenvalues --- 0.29555 0.30050 0.30480 0.31127 0.32476 Eigenvalues --- 0.33772 0.34729 0.34951 0.34983 0.35057 Eigenvalues --- 0.35108 0.35281 0.35473 0.35852 0.35950 Eigenvalues --- 0.35991 0.36012 0.36048 0.36083 0.36180 Eigenvalues --- 0.36441 0.36492 0.36776 0.37449 0.38977 Eigenvalues --- 0.39260 0.40606 0.41528 0.42561 0.42974 Eigenvalues --- 0.43274 0.43824 0.46080 0.46205 0.47025 Eigenvalues --- 0.47177 0.47488 0.47627 0.48061 0.48352 Eigenvalues --- 0.48845 0.49731 0.50773 0.52167 0.52974 Eigenvalues --- 0.53572 0.53756 0.54694 0.55830 0.60391 Eigenvalues --- 0.63774 0.68868 1.29115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.31869381D-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: 0.39432 0.60568 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 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-0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00537 0.00000 -0.00000 0.00000 -0.00000 0.00537 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000036 0.000004 NO Predicted change in Energy=-4.957735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706990 2 9 0 -1.697893 11.030898 3.033321 3 9 0 2.321175 9.169570 -0.074203 4 8 0 1.177292 8.315284 4.492404 5 7 0 1.079643 11.286684 4.980746 6 7 0 2.365481 11.070313 5.325340 7 7 0 2.158512 13.025109 4.211842 8 7 0 -0.480522 7.326306 6.511777 9 7 0 3.577083 4.015046 12.028570 10 6 0 2.968299 12.140104 4.843947 11 6 0 0.977191 12.448409 4.315624 12 6 0 0.046922 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258148 8.319287 4.395901 15 6 0 -1.262553 7.089616 3.487106 16 6 0 -1.427920 7.895401 5.824342 17 6 0 -2.170533 7.374858 8.072306 18 6 0 -0.877212 7.027837 7.795479 19 6 0 2.820746 4.525175 11.313054 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209408 6.270647 10.078576 22 6 0 0.686334 5.659750 10.934054 23 6 0 1.889813 5.153207 10.432546 24 6 0 2.181402 5.264914 9.070381 25 6 0 1.275732 5.875553 8.223219 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221347 9.171547 1.995040 28 6 0 1.317738 9.627875 0.693659 29 6 0 0.424138 10.533355 0.153399 30 6 0 -0.604215 11.000362 0.960194 31 6 0 -0.697881 10.542424 2.259056 32 1 0 4.029007 12.289444 4.960020 33 1 0 0.037391 12.824343 3.946976 34 1 0 0.991750 7.853987 5.328307 35 1 0 -2.085139 8.975125 4.125334 36 1 0 -2.727361 7.232232 8.982036 37 1 0 -1.127645 6.672359 10.482492 38 1 0 0.464429 5.577794 11.987981 39 1 0 3.110734 4.872440 8.683981 40 1 0 1.494952 5.956807 7.169187 41 1 0 1.937652 8.464626 2.381728 42 1 0 0.534637 10.864786 -0.868135 43 1 0 -1.328733 11.713600 0.596337 44 1 0 -0.907546 10.831529 5.209485 45 1 0 0.199167 9.921054 6.243318 46 1 0 -0.412154 6.452174 3.721673 47 1 0 -2.178100 6.518180 3.627622 48 1 0 -1.197718 7.387445 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382630 3.401852 5.619260 3.012844 0.000000 6 N 6.202043 4.665395 5.724495 3.113801 1.348681 7 N 7.487707 4.498628 5.767306 4.819124 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523579 9 N 9.328368 12.568295 13.214519 9.002490 10.430041 10 C 7.364436 5.126603 5.781958 4.237987 2.077032 11 C 6.297000 3.287813 5.641600 4.141740 1.342568 12 C 3.966855 2.903771 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789331 2.437354 3.822663 15 C 3.752965 3.991133 5.463719 2.909593 5.033112 16 C 1.731160 4.206427 7.104369 2.955925 4.301201 17 C 1.711866 6.243507 9.474282 4.990794 5.951787 18 C 2.538383 6.275043 8.760627 4.097415 5.467155 19 C 8.171580 11.458469 12.308111 7.974154 9.425898 20 C 3.975438 7.546966 9.488407 4.770955 6.242646 21 C 4.688188 8.631987 10.857556 6.108093 7.267060 22 C 6.059615 9.846590 11.669329 6.984822 8.201155 23 C 6.749030 10.107789 11.256509 6.766956 8.246092 24 C 6.283989 9.205520 9.944309 5.592036 7.362112 25 C 4.971899 7.896522 8.988365 4.458806 6.311293 26 C 5.204128 2.363726 3.615442 2.349641 2.869865 27 C 6.352223 3.613472 2.343372 2.640446 3.661738 28 C 7.503066 4.066513 1.344076 4.021578 4.602983 29 C 7.740953 3.611719 2.347437 4.930927 4.929550 30 C 6.833869 2.344125 3.602732 4.781205 4.368318 31 C 5.531247 1.355772 4.055061 3.669369 3.334833 32 H 8.283940 6.171993 6.163903 4.913745 3.115238 33 H 6.208895 2.657522 5.894312 4.682785 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451367 35 H 2.844897 2.359799 6.090116 3.348669 4.011344 36 H 2.442361 7.132802 10.547817 6.047818 6.851436 37 H 4.410462 8.649404 11.383068 6.625186 7.512212 38 H 6.753029 10.705042 12.721818 8.011598 9.059319 39 H 7.106788 9.642585 9.787466 5.758531 7.679961 40 H 4.915186 7.283271 7.966880 3.581687 5.776620 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889350 43 H 7.269945 2.557587 4.499282 5.745264 5.020515 44 H 3.696826 2.323808 6.411248 3.345481 2.051440 45 H 3.624984 3.890330 6.706617 2.569226 2.057735 46 H 4.223779 4.805379 5.409621 2.567400 5.213752 47 H 3.538318 4.576944 6.401316 3.903343 5.931481 48 H 4.648431 3.724839 4.678731 3.271875 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688091 0.000000 9 N 9.807041 12.012278 7.606813 0.000000 10 C 1.318932 1.355930 6.152128 10.863056 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289159 9.910059 3.468047 13 C 3.198283 4.419696 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008176 5.715089 15 C 5.691017 6.889050 3.133087 10.287452 6.726705 16 C 4.971817 6.463479 1.301537 8.865644 6.189138 17 C 6.463562 8.097478 2.300813 7.744381 7.716052 18 C 5.740928 7.617437 1.376349 6.843735 7.045195 19 C 8.882500 11.095704 6.465057 1.159414 9.992910 20 C 6.220569 8.289059 2.455743 5.377782 7.515899 21 C 7.229115 9.254641 3.729608 4.819514 8.482316 22 C 7.971913 10.079878 4.867802 3.501349 9.181054 23 C 7.830833 10.036742 5.070826 2.586423 9.011786 24 C 6.910996 9.155684 4.228668 3.501567 8.108649 25 C 6.047378 8.245398 2.849236 4.820622 7.316342 26 C 3.621248 4.165704 4.409946 11.310339 4.258528 27 C 4.000656 4.543394 5.167416 11.524353 4.469949 28 C 4.962949 4.962430 6.510104 12.848684 5.124504 29 C 5.550325 5.068318 7.178617 13.908597 5.572759 30 C 5.280008 4.722868 6.658383 13.739972 5.398649 31 C 4.366342 4.258647 5.336319 12.503015 4.761840 32 H 2.094531 2.144697 6.883062 10.891938 1.077440 33 H 3.224362 2.147002 6.088912 12.467770 3.140536 34 H 3.497413 5.417411 1.961283 8.143398 4.744698 35 H 5.063382 5.866722 3.314892 10.914407 6.005891 36 H 7.351144 8.954548 3.340556 7.705690 8.582047 37 H 7.624969 9.511957 4.075904 5.620154 8.858114 38 H 8.841524 10.899576 5.825722 3.483166 10.018508 39 H 7.088687 9.347340 4.861795 3.484090 8.221014 40 H 5.505046 7.690715 2.492030 5.631990 6.768357 41 H 3.954427 4.918953 4.919415 10.749328 4.542455 42 H 6.461685 5.754141 8.247090 14.916448 6.338536 43 H 6.035272 5.191610 7.413517 14.629788 6.057110 44 H 3.283770 3.899717 3.763629 10.633732 4.107086 45 H 2.618472 4.195365 2.695693 8.930867 3.814514 46 H 5.622651 7.074748 2.924631 9.531954 6.711148 47 H 6.651938 7.841406 3.442847 10.486360 7.718219 48 H 5.879862 6.795543 4.132808 11.228159 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866818 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503808 1.499649 2.477763 17 C 7.054201 4.644518 4.772229 3.903888 4.682932 18 C 6.703045 4.263525 4.238388 3.656513 4.326012 19 C 10.730348 8.835935 8.881154 8.881422 9.192125 20 C 7.544422 5.242685 5.249811 4.912713 5.438190 21 C 8.531377 6.310010 6.508875 6.131034 6.725126 22 C 9.485468 7.381152 7.567844 7.321310 7.829413 23 C 9.563973 7.548610 7.585019 7.508315 7.869322 24 C 8.698301 6.686738 6.541368 6.558236 6.809063 25 C 7.652507 5.486572 5.287177 5.200071 5.508867 26 C 3.289664 2.527684 1.516853 2.516191 3.004262 27 C 4.022754 3.635860 2.525835 3.555049 3.567976 28 C 4.603261 4.771022 3.793505 4.696189 4.572090 29 C 4.614912 5.106162 4.334264 5.072573 5.081127 30 C 3.982034 4.384012 3.832055 4.406799 4.702406 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702404 4.709085 5.898171 34 H 4.704727 2.636489 1.919518 2.479501 3.009347 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918814 5.584716 5.821972 4.936892 5.688608 37 H 8.707661 6.489555 6.815503 6.306821 7.009118 38 H 10.311807 8.253945 8.534814 8.253650 8.805280 39 H 9.001658 7.130948 6.869967 7.025348 7.144860 40 H 7.109979 4.979824 4.552368 4.566397 4.737596 41 H 4.531331 3.894747 2.722406 3.780364 3.654288 42 H 5.438297 6.153165 5.413616 6.115859 6.037378 43 H 4.437378 5.042179 4.676268 5.095393 5.453636 44 H 2.639227 1.086291 2.183262 2.663870 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213119 46 H 6.183680 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598182 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708428 1.398899 22 C 5.964676 4.392366 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258217 6.734811 27 C 4.828118 7.187913 6.530278 10.534335 7.363077 28 C 6.071575 8.466909 7.874887 11.877210 8.739276 29 C 6.522922 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910538 12.682276 9.047106 31 C 4.500106 6.782039 6.560218 11.426412 7.714703 32 H 7.059230 8.501399 7.732744 10.104693 8.038708 33 H 5.474131 7.182629 7.017618 11.440383 8.010764 34 H 2.470338 4.214157 3.203510 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718477 2.721971 4.570560 2.155810 38 H 6.851477 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677034 4.580277 2.144399 41 H 4.847957 7.102637 6.268694 9.801414 6.920518 42 H 7.580115 9.971411 9.579860 13.921147 10.586349 43 H 6.474606 8.684666 8.601621 13.555060 9.809002 44 H 3.044617 4.662559 4.599605 9.535398 5.744020 45 H 2.631772 3.929858 3.455213 7.854324 4.314539 46 H 2.745160 4.782390 4.140478 8.473136 5.014405 47 H 2.699090 4.526497 4.395804 9.382239 5.560877 48 H 3.427878 5.713612 5.374974 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999572 7.885034 6.674436 27 C 8.706655 9.618987 9.369386 8.139038 7.046754 28 C 10.083642 11.000471 10.732932 9.484240 8.412845 29 C 10.820407 11.833988 11.694231 10.505094 9.356405 30 C 10.279639 11.387078 11.407666 10.316500 9.085670 31 C 8.923653 10.050480 10.126488 9.084962 7.825987 32 H 8.966031 9.529711 9.243948 8.345822 7.704998 33 H 8.978216 10.028548 10.214715 9.380353 8.252601 34 H 5.149253 6.027632 5.844140 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286428 9.087100 8.705369 7.418602 6.423741 42 H 11.894966 12.899887 12.734364 11.525820 10.396845 43 H 10.990518 12.148168 12.253522 11.212316 9.951651 44 H 6.707988 7.877718 8.206639 7.445490 6.197660 45 H 5.310519 6.356024 6.568125 5.796652 4.630883 46 H 6.362726 7.338464 7.212640 6.061749 4.842042 47 H 6.749210 7.894671 8.044754 7.085166 5.784587 48 H 7.780698 8.868330 8.852759 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138630 5.137640 5.712859 6.259595 6.255165 33 H 3.393911 4.307520 4.737169 4.448531 3.558010 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256594 9.528857 9.938520 9.113534 37 H 8.326267 9.154264 10.513621 11.135775 10.472811 38 H 10.034508 10.646448 12.028841 12.830298 12.335248 39 H 8.101017 8.172761 9.469648 10.584638 10.536088 40 H 5.845606 6.097639 7.445845 8.444685 8.270160 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360042 3.611727 4.716616 5.485252 5.324347 47 H 3.995952 4.611065 5.522610 5.912993 5.448141 48 H 2.664145 3.038879 3.795288 4.214910 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717583 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388307 5.246267 0.000000 35 H 2.804265 7.004584 4.399252 3.488745 0.000000 36 H 7.763673 9.348824 8.016694 5.250533 5.199777 37 H 9.098737 9.414904 9.050812 5.696815 6.828836 38 H 10.984102 10.351073 10.832941 7.057647 8.936631 39 H 9.377309 8.350033 9.752815 4.963895 8.038058 40 H 7.067233 7.169669 7.724647 2.690974 5.585010 41 H 3.358322 5.064641 5.006808 3.154353 4.414025 42 H 3.376736 6.943174 5.222300 6.904330 5.947166 43 H 2.129381 6.933881 3.785079 6.532442 4.530476 44 H 2.971964 5.153378 2.541287 3.533724 2.451193 45 H 4.130997 4.682286 3.705192 2.395454 3.255563 46 H 4.353279 7.438490 6.391979 2.552900 3.054031 47 H 4.500951 8.579683 6.691642 3.837272 2.508572 48 H 3.199570 7.595262 5.774938 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844809 10.138259 7.348354 5.422628 42 H 10.993724 12.213779 13.900970 11.566651 9.466204 43 H 9.610346 11.099127 13.062661 11.485657 9.182386 44 H 5.522572 6.719505 8.685163 7.983072 5.777140 45 H 4.826479 5.503185 7.206624 6.318430 4.272183 46 H 5.800008 6.802139 8.358516 6.287352 3.970868 47 H 5.429670 6.936605 8.818328 7.499800 5.133141 48 H 6.718201 8.072399 9.857017 7.990536 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246476 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371498 6.436917 6.187927 4.651640 4.331920 47 H 4.720203 6.816433 6.074742 4.766716 4.906405 48 H 3.315797 5.104002 4.705289 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495518285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096997299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000008 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 1761. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005699 0.000002201 2 9 0.000002904 0.000004299 0.000002005 3 9 -0.000002766 -0.000002423 -0.000001271 4 8 -0.000001103 -0.000001317 -0.000000635 5 7 0.000004879 -0.000001224 0.000000068 6 7 0.000004569 -0.000003735 -0.000000930 7 7 0.000007382 -0.000003068 -0.000000285 8 7 -0.000001456 0.000001291 0.000000283 9 7 -0.000003642 -0.000007460 -0.000003318 10 6 0.000006268 -0.000004803 -0.000001030 11 6 0.000006396 -0.000000922 0.000000452 12 6 0.000003184 0.000000601 0.000000608 13 6 0.000000305 0.000000693 0.000000307 14 6 -0.000001183 0.000003194 0.000001123 15 6 -0.000004060 0.000003424 0.000000837 16 6 -0.000000897 0.000003166 0.000001120 17 6 -0.000000347 0.000004061 0.000001539 18 6 -0.000001053 0.000001722 0.000000474 19 6 -0.000003299 -0.000005860 -0.000002754 20 6 -0.000001609 -0.000000257 -0.000000251 21 6 -0.000000899 -0.000000028 -0.000000098 22 6 -0.000001323 -0.000001911 -0.000000906 23 6 -0.000002626 -0.000004019 -0.000001851 24 6 -0.000003447 -0.000004233 -0.000001973 25 6 -0.000002888 -0.000002369 -0.000001280 26 6 0.000000167 0.000000855 0.000000344 27 6 -0.000001281 -0.000000863 -0.000000482 28 6 -0.000001300 -0.000000805 -0.000000423 29 6 -0.000000096 0.000001056 0.000000360 30 6 0.000001345 0.000002765 0.000001220 31 6 0.000001426 0.000002638 0.000001227 32 1 0.000006614 -0.000006710 -0.000001800 33 1 0.000006856 0.000000887 0.000001178 34 1 -0.000001329 -0.000001175 -0.000000633 35 1 -0.000000112 0.000004768 0.000001825 36 1 0.000000125 0.000004859 0.000001908 37 1 0.000000161 0.000001578 0.000000623 38 1 -0.000000794 -0.000001708 -0.000000750 39 1 -0.000004459 -0.000005841 -0.000002798 40 1 -0.000003531 -0.000002520 -0.000001404 41 1 -0.000002311 -0.000002267 -0.000001165 42 1 -0.000000185 0.000001053 0.000000369 43 1 0.000002431 0.000004165 0.000001905 44 1 0.000004050 0.000002361 0.000001400 45 1 0.000003136 0.000000069 0.000000421 46 1 -0.000005063 0.000001758 0.000000067 47 1 -0.000005014 0.000005051 0.000001339 48 1 -0.000004253 0.000003506 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000002802 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 0.000000021 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= 9.55D-12 DEPred=-4.96D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00166 0.00239 0.00315 0.00363 0.00699 Eigenvalues --- 0.00892 0.01147 0.01392 0.01694 0.01743 Eigenvalues --- 0.01813 0.01891 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02245 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02295 Eigenvalues --- 0.02309 0.02314 0.02321 0.02331 0.02564 Eigenvalues --- 0.02615 0.02682 0.03915 0.04549 0.04732 Eigenvalues --- 0.04879 0.04989 0.05451 0.05461 0.05609 Eigenvalues --- 0.05698 0.05971 0.06006 0.06503 0.07013 Eigenvalues --- 0.07580 0.08469 0.08497 0.09630 0.12795 Eigenvalues --- 0.14857 0.15548 0.15886 0.15909 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16032 0.16091 0.16171 0.16603 0.17236 Eigenvalues --- 0.19177 0.19636 0.21092 0.22064 0.22213 Eigenvalues --- 0.22903 0.22963 0.23143 0.23692 0.24124 Eigenvalues --- 0.24299 0.24663 0.24972 0.25001 0.25075 Eigenvalues --- 0.25334 0.25808 0.26040 0.26583 0.26681 Eigenvalues --- 0.29594 0.30041 0.30500 0.31137 0.32496 Eigenvalues --- 0.33776 0.34733 0.34948 0.34988 0.35058 Eigenvalues --- 0.35096 0.35260 0.35470 0.35853 0.35950 Eigenvalues --- 0.35990 0.36011 0.36046 0.36085 0.36189 Eigenvalues --- 0.36442 0.36493 0.36770 0.37425 0.39040 Eigenvalues --- 0.39228 0.40674 0.41565 0.42534 0.42965 Eigenvalues --- 0.43240 0.43845 0.46076 0.46204 0.47015 Eigenvalues --- 0.47174 0.47450 0.47627 0.48045 0.48362 Eigenvalues --- 0.48840 0.49701 0.50794 0.52170 0.52993 Eigenvalues --- 0.53639 0.53760 0.54660 0.55823 0.60424 Eigenvalues --- 0.63746 0.68878 1.29109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.30119033D-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: 0.79937 0.20063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 -0.00000 0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 0.00000 -0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A41 2.14633 0.00000 0.00000 -0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A77 2.12061 0.00000 -0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 0.00000 2.08363 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13290 -0.00000 -0.00000 0.00000 -0.00000 3.13290 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 -0.00000 0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 -0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 -0.00000 -0.00000 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-3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.795904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103194 6.706987 2 9 0 -1.697889 11.030900 3.033327 3 9 0 2.321173 9.169573 -0.074205 4 8 0 1.177292 8.315277 4.492400 5 7 0 1.079646 11.286680 4.980745 6 7 0 2.365487 11.070305 5.325322 7 7 0 2.158507 13.025111 4.211844 8 7 0 -0.480523 7.326305 6.511776 9 7 0 3.577082 4.015056 12.028577 10 6 0 2.968301 12.140100 4.843933 11 6 0 0.977187 12.448411 4.315634 12 6 0 0.046927 10.313803 5.240876 13 6 0 0.063481 9.133604 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262556 7.089616 3.487103 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170535 7.374852 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820745 4.525183 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209410 6.270647 10.078576 22 6 0 0.686332 5.659753 10.934055 23 6 0 1.889812 5.153212 10.432549 24 6 0 2.181403 5.264919 9.070385 25 6 0 1.275733 5.875555 8.223221 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995038 28 6 0 1.317738 9.627878 0.693658 29 6 0 0.424139 10.533361 0.153402 30 6 0 -0.604212 11.000368 0.960199 31 6 0 -0.697878 10.542427 2.259060 32 1 0 4.029010 12.289439 4.959994 33 1 0 0.037383 12.824348 3.947000 34 1 0 0.991750 7.853980 5.328304 35 1 0 -2.085138 8.975125 4.125333 36 1 0 -2.727364 7.232225 8.982032 37 1 0 -1.127649 6.672358 10.482491 38 1 0 0.464425 5.577797 11.987983 39 1 0 3.110736 4.872446 8.683986 40 1 0 1.494953 5.956808 7.169189 41 1 0 1.937651 8.464623 2.381724 42 1 0 0.534638 10.864796 -0.868132 43 1 0 -1.328730 11.713609 0.596345 44 1 0 -0.907541 10.831522 5.209492 45 1 0 0.199177 9.921046 6.243318 46 1 0 -0.412158 6.452171 3.721670 47 1 0 -2.178105 6.518182 3.627618 48 1 0 -1.197719 7.387446 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382634 3.401846 5.619257 3.012848 0.000000 6 N 6.202053 4.665385 5.724478 3.113800 1.348681 7 N 7.487709 4.498619 5.767309 4.819132 2.185702 8 N 2.551100 5.225478 7.390689 2.793616 4.523577 9 N 9.328367 12.568289 13.214526 9.002491 10.430035 10 C 7.364444 5.126592 5.781945 4.237991 2.077032 11 C 6.297000 3.287807 5.641610 4.141749 1.342568 12 C 3.966859 2.903770 5.893347 2.414963 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752962 3.991134 5.463721 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301202 17 C 1.711866 6.243505 9.474284 4.990796 5.951790 18 C 2.538383 6.275040 8.760629 4.097416 5.467155 19 C 8.171580 11.458463 12.308116 7.974154 9.425894 20 C 3.975438 7.546962 9.488411 4.770956 6.242645 21 C 4.688188 8.631982 10.857560 6.108094 7.267058 22 C 6.059614 9.846585 11.669333 6.984824 8.201153 23 C 6.749029 10.107784 11.256515 6.766957 8.246088 24 C 6.283989 9.205516 9.944315 5.592036 7.362108 25 C 4.971899 7.896519 8.988369 4.458807 6.311290 26 C 5.204129 2.363726 3.615442 2.349641 2.869862 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021578 4.602979 29 C 7.740953 3.611719 2.347437 4.930927 4.929545 30 C 6.833869 2.344126 3.602732 4.781205 4.368311 31 C 5.531247 1.355772 4.055061 3.669369 3.334827 32 H 8.283949 6.171980 6.163882 4.913747 3.115238 33 H 6.208889 2.657521 5.894333 4.682796 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132800 10.547819 6.047821 6.851440 37 H 4.410461 8.649399 11.383070 6.625188 7.512212 38 H 6.753028 10.705036 12.721822 8.011600 9.059317 39 H 7.106788 9.642582 9.787473 5.758531 7.679956 40 H 4.915186 7.283269 7.966885 3.581687 5.776617 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889344 43 H 7.269945 2.557587 4.499282 5.745263 5.020508 44 H 3.696825 2.323810 6.411250 3.345481 2.051439 45 H 3.624993 3.890331 6.706615 2.569225 2.057735 46 H 4.223776 4.805381 5.409625 2.567400 5.213754 47 H 3.538314 4.576944 6.401317 3.903343 5.931480 48 H 4.648429 3.724842 4.678732 3.271873 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688091 0.000000 9 N 9.807044 12.012275 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863060 0.000000 11 C 2.201369 1.318663 5.760549 11.720513 2.082952 12 C 2.440317 3.587320 3.289155 9.910050 3.468047 13 C 3.198279 4.419698 2.953873 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691014 6.889051 3.133089 10.287458 6.726703 16 C 4.971821 6.463480 1.301537 8.865644 6.189141 17 C 6.463573 8.097480 2.300814 7.744381 7.716061 18 C 5.740936 7.617438 1.376349 6.843735 7.045202 19 C 8.882504 11.095702 6.465058 1.159414 9.992914 20 C 6.220576 8.289059 2.455744 5.377781 7.515905 21 C 7.229124 9.254640 3.729608 4.819514 8.482324 22 C 7.971921 10.079877 4.867802 3.501349 9.181061 23 C 7.830838 10.036741 5.070826 2.586423 9.011791 24 C 6.910998 9.155683 4.228669 3.501567 8.108652 25 C 6.047381 8.245398 2.849237 4.820622 7.316345 26 C 3.621236 4.165704 4.409946 11.310339 4.258520 27 C 4.000642 4.543398 5.167417 11.524355 4.469940 28 C 4.962931 4.962431 6.510106 12.848688 5.124490 29 C 5.550306 5.068314 7.178617 13.908599 5.572741 30 C 5.279992 4.722859 6.658382 13.739971 5.398632 31 C 4.366329 4.258641 5.336317 12.503012 4.761827 32 H 2.094531 2.144697 6.883067 10.891947 1.077440 33 H 3.224362 2.147002 6.088907 12.467758 3.140536 34 H 3.497415 5.417417 1.961284 8.143398 4.744702 35 H 5.063380 5.866719 3.314892 10.914407 6.005888 36 H 7.351158 8.954550 3.340556 7.705690 8.582057 37 H 7.624980 9.511956 4.075904 5.620153 8.858123 38 H 8.841534 10.899575 5.825722 3.483165 10.018516 39 H 7.088686 9.347339 4.861796 3.484090 8.221016 40 H 5.505045 7.690716 2.492031 5.631990 6.768358 41 H 3.954415 4.918961 4.919417 10.749333 4.542450 42 H 6.461665 5.754135 8.247091 14.916450 6.338517 43 H 6.035255 5.191598 7.413516 14.629786 6.057092 44 H 3.283770 3.899716 3.763621 10.633719 4.107086 45 H 2.618476 4.195365 2.695689 8.930855 3.814516 46 H 5.622649 7.074754 2.924633 9.531960 6.711149 47 H 6.651936 7.841406 3.442850 10.486369 7.718217 48 H 5.879854 6.795543 4.132810 11.228164 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054199 4.644519 4.772230 3.903888 4.682931 18 C 6.703042 4.263522 4.238387 3.656513 4.326014 19 C 10.730340 8.835927 8.881152 8.881423 9.192130 20 C 7.544418 5.242679 5.249810 4.912714 5.438193 21 C 8.531371 6.310005 6.508874 6.131034 6.725128 22 C 9.485461 7.381146 7.567842 7.321310 7.829417 23 C 9.563967 7.548602 7.585017 7.508316 7.869327 24 C 8.698296 6.686731 6.541366 6.558238 6.809069 25 C 7.652503 5.486565 5.287176 5.200073 5.508872 26 C 3.289669 2.527683 1.516853 2.516191 3.004263 27 C 4.022762 3.635859 2.525835 3.555050 3.567977 28 C 4.603269 4.771021 3.793505 4.696189 4.572092 29 C 4.614916 5.106161 4.334264 5.072574 5.081130 30 C 3.982034 4.384011 3.832055 4.406800 4.702409 31 C 3.266208 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118964 6.635839 7.563613 33 H 1.077243 2.824366 3.702411 4.709087 5.898178 34 H 4.704733 2.636487 1.919518 2.479502 3.009347 35 H 4.634410 2.753579 2.157479 1.089607 2.153862 36 H 7.918811 5.584717 5.821973 4.936892 5.688607 37 H 8.707654 6.489552 6.815502 6.306821 7.009120 38 H 10.311799 8.253939 8.534812 8.253650 8.805284 39 H 9.001654 7.130940 6.869965 7.025349 7.144867 40 H 7.109977 4.979817 4.552367 4.566399 4.737602 41 H 4.531342 3.894747 2.722406 3.780365 3.654289 42 H 5.438300 6.153164 5.413616 6.115859 6.037380 43 H 4.437374 5.042178 4.676268 5.095393 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087349 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772092 2.157870 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828119 7.187915 6.530279 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507852 12.898832 9.517896 30 C 5.829169 8.135095 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560217 11.426410 7.714701 32 H 7.059234 8.501411 7.732754 10.104702 8.038718 33 H 5.474128 7.182620 7.017610 11.440371 8.010754 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580277 2.144399 41 H 4.847958 7.102639 6.268696 9.801418 6.920521 42 H 7.580116 9.971411 9.579860 13.921149 10.586350 43 H 6.474605 8.684664 8.601620 13.555057 9.809000 44 H 3.044612 4.662554 4.599597 9.535385 5.744010 45 H 2.631774 3.929863 3.455212 7.854313 4.314533 46 H 2.745160 4.782388 4.140480 8.473142 5.014408 47 H 2.699091 4.526496 4.395807 9.382247 5.560882 48 H 3.427878 5.713612 5.374975 10.150565 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885034 6.674436 27 C 8.706657 9.618989 9.369389 8.139040 7.046756 28 C 10.083644 11.000473 10.732935 9.484244 8.412848 29 C 10.820407 11.833988 11.694232 10.505096 9.356407 30 C 10.279637 11.387076 11.407665 10.316500 9.085670 31 C 8.923651 10.050477 10.126485 9.084960 7.825986 32 H 8.966044 9.529724 9.243958 8.345829 7.705005 33 H 8.978204 10.028535 10.214704 9.380345 8.252594 34 H 5.149254 6.027633 5.844141 4.703370 3.517863 35 H 6.802474 8.064206 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087104 8.705373 7.418606 6.423745 42 H 11.894967 12.899888 12.734366 11.525822 10.396848 43 H 10.990515 12.148164 12.253519 11.212314 9.951650 44 H 6.707977 7.877706 8.206627 7.445479 6.197650 45 H 5.310514 6.356017 6.568116 5.796641 4.630873 46 H 6.362729 7.338468 7.212646 6.061756 4.842048 47 H 6.749215 7.894677 8.044761 7.085174 5.784594 48 H 7.780700 8.868333 8.852764 7.736752 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138618 5.137625 5.712839 6.259571 6.255143 33 H 3.393925 4.307538 4.737189 4.448548 3.558023 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234994 8.256595 9.528859 9.938520 9.113534 37 H 8.326266 9.154265 10.513622 11.135774 10.472808 38 H 10.034507 10.646450 12.028843 12.830297 12.335246 39 H 8.101017 8.172764 9.469652 10.584641 10.536089 40 H 5.845607 6.097642 7.445848 8.444687 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611730 4.716621 5.485257 5.324351 47 H 3.995952 4.611065 5.522612 5.912995 5.448142 48 H 2.664145 3.038879 3.795289 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717567 0.000000 33 H 2.932049 4.152755 0.000000 34 H 4.416203 5.388311 5.246273 0.000000 35 H 2.804265 7.004580 4.399251 3.488745 0.000000 36 H 7.763672 9.348839 8.016684 5.250536 5.199777 37 H 9.098734 9.414919 9.050797 5.696817 6.828834 38 H 10.984099 10.351088 10.832926 7.057649 8.936630 39 H 9.377308 8.350038 9.752809 4.963894 8.038059 40 H 7.067233 7.169673 7.724644 2.690972 5.585011 41 H 3.358322 5.064631 5.006827 3.154354 4.414024 42 H 3.376736 6.943147 5.222317 6.904330 5.947165 43 H 2.129381 6.933858 3.785088 6.532442 4.530475 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682289 3.705189 2.395451 3.255567 46 H 4.353281 7.438490 6.391988 2.552901 3.054031 47 H 4.500952 8.579680 6.691646 3.837274 2.508572 48 H 3.199572 7.595253 5.774947 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844812 10.138263 7.348359 5.422632 42 H 10.993724 12.213778 13.900970 11.566654 9.466207 43 H 9.610345 11.099123 13.062657 11.485656 9.182386 44 H 5.522568 6.719495 8.685152 7.983061 5.777130 45 H 4.826484 5.503183 7.206617 6.318417 4.272172 46 H 5.800007 6.802140 8.358520 6.287360 3.970875 47 H 5.429669 6.936607 8.818333 7.499810 5.133149 48 H 6.718200 8.072400 9.857019 7.990542 5.625147 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371501 6.436922 6.187931 4.651638 4.331920 47 H 4.720204 6.816435 6.074744 4.766714 4.906408 48 H 3.315796 5.104005 4.705293 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497143079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098622060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2768 2657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000005703 0.000002227 2 9 0.000002896 0.000004292 0.000002013 3 9 -0.000002750 -0.000002434 -0.000001273 4 8 -0.000001056 -0.000001348 -0.000000665 5 7 0.000004685 -0.000001334 0.000000107 6 7 0.000004566 -0.000003727 -0.000000838 7 7 0.000007506 -0.000003140 -0.000000273 8 7 -0.000001453 0.000001250 0.000000325 9 7 -0.000003595 -0.000007509 -0.000003282 10 6 0.000006249 -0.000004597 -0.000001134 11 6 0.000006466 -0.000000958 0.000000415 12 6 0.000003180 0.000000619 0.000000615 13 6 0.000000208 0.000000817 0.000000325 14 6 -0.000001116 0.000003190 0.000001066 15 6 -0.000004062 0.000003380 0.000000797 16 6 -0.000000903 0.000003197 0.000001124 17 6 -0.000000233 0.000004051 0.000001539 18 6 -0.000001129 0.000001729 0.000000520 19 6 -0.000003357 -0.000005802 -0.000002807 20 6 -0.000001636 -0.000000238 -0.000000308 21 6 -0.000000857 -0.000000037 -0.000000066 22 6 -0.000001311 -0.000001910 -0.000000909 23 6 -0.000002641 -0.000004024 -0.000001808 24 6 -0.000003456 -0.000004239 -0.000001971 25 6 -0.000002907 -0.000002368 -0.000001276 26 6 0.000000129 0.000000856 0.000000347 27 6 -0.000001301 -0.000000846 -0.000000475 28 6 -0.000001376 -0.000000721 -0.000000478 29 6 -0.000000081 0.000001015 0.000000405 30 6 0.000001361 0.000002735 0.000001248 31 6 0.000001499 0.000002603 0.000001175 32 1 0.000006589 -0.000006732 -0.000001779 33 1 0.000006862 0.000000896 0.000001165 34 1 -0.000001340 -0.000001197 -0.000000601 35 1 -0.000000109 0.000004768 0.000001831 36 1 0.000000133 0.000004868 0.000001881 37 1 0.000000160 0.000001582 0.000000621 38 1 -0.000000789 -0.000001693 -0.000000782 39 1 -0.000004464 -0.000005854 -0.000002810 40 1 -0.000003534 -0.000002529 -0.000001415 41 1 -0.000002290 -0.000002283 -0.000001154 42 1 -0.000000188 0.000001046 0.000000388 43 1 0.000002426 0.000004165 0.000001895 44 1 0.000004110 0.000002350 0.000001417 45 1 0.000003136 0.000000074 0.000000398 46 1 -0.000005071 0.000001770 0.000000068 47 1 -0.000005016 0.000005057 0.000001346 48 1 -0.000004255 0.000003508 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000022 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= -2.05D-11 DEPred=-2.80D-12 R= 7.32D+00 Trust test= 7.32D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00226 0.00301 0.00361 0.00699 Eigenvalues --- 0.00892 0.01145 0.01391 0.01694 0.01743 Eigenvalues --- 0.01809 0.01889 0.01968 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02308 0.02314 0.02321 0.02332 0.02559 Eigenvalues --- 0.02608 0.02677 0.03907 0.04549 0.04730 Eigenvalues --- 0.04868 0.04991 0.05452 0.05458 0.05607 Eigenvalues --- 0.05697 0.05958 0.06000 0.06536 0.07006 Eigenvalues --- 0.07593 0.08469 0.08501 0.09633 0.12789 Eigenvalues --- 0.14804 0.15545 0.15881 0.15904 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16031 0.16091 0.16170 0.16585 0.17220 Eigenvalues --- 0.19169 0.19642 0.21119 0.22063 0.22226 Eigenvalues --- 0.22917 0.22966 0.23131 0.23686 0.24123 Eigenvalues --- 0.24324 0.24695 0.24974 0.25001 0.25062 Eigenvalues --- 0.25346 0.25822 0.26042 0.26548 0.26691 Eigenvalues --- 0.29566 0.30046 0.30482 0.31120 0.32493 Eigenvalues --- 0.33769 0.34738 0.34952 0.34984 0.35058 Eigenvalues --- 0.35106 0.35270 0.35466 0.35853 0.35950 Eigenvalues --- 0.35991 0.36011 0.36048 0.36084 0.36181 Eigenvalues --- 0.36440 0.36492 0.36766 0.37433 0.39001 Eigenvalues --- 0.39256 0.40651 0.41567 0.42536 0.42971 Eigenvalues --- 0.43252 0.43847 0.46080 0.46203 0.47030 Eigenvalues --- 0.47168 0.47454 0.47621 0.48051 0.48350 Eigenvalues --- 0.48843 0.49722 0.50798 0.52194 0.52991 Eigenvalues --- 0.53623 0.53751 0.54677 0.55820 0.60395 Eigenvalues --- 0.63745 0.68828 1.29102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.27368995D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04406004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.808713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103213 6.706995 2 9 0 -1.697899 11.030892 3.033314 3 9 0 2.321184 9.169572 -0.074197 4 8 0 1.177294 8.315292 4.492410 5 7 0 1.079634 11.286690 4.980748 6 7 0 2.365470 11.070325 5.325355 7 7 0 2.158505 13.025114 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015028 12.028560 10 6 0 2.968290 12.140115 4.843962 11 6 0 0.977185 12.448411 4.315618 12 6 0 0.046914 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262546 7.089613 3.487108 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170527 7.374870 8.072310 18 6 0 -0.877210 7.027841 7.795480 19 6 0 2.820744 4.525161 11.313046 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209396 6.270664 10.078579 22 6 0 0.686345 5.659762 10.934054 23 6 0 1.889812 5.153198 10.432541 24 6 0 2.181391 5.264888 9.070373 25 6 0 1.275723 5.875532 8.223212 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221351 9.171549 1.995044 28 6 0 1.317744 9.627875 0.693662 29 6 0 0.424141 10.533350 0.153398 30 6 0 -0.604216 11.000355 0.960189 31 6 0 -0.697883 10.542420 2.259052 32 1 0 4.028996 12.289459 4.960043 33 1 0 0.037387 12.824340 3.946960 34 1 0 0.991750 7.853992 5.328311 35 1 0 -2.085139 8.975120 4.125330 36 1 0 -2.727353 7.232249 8.982043 37 1 0 -1.127624 6.672393 10.482499 38 1 0 0.464448 5.577819 11.987985 39 1 0 3.110715 4.872398 8.683968 40 1 0 1.494934 5.956773 7.169177 41 1 0 1.937658 8.464633 2.381735 42 1 0 0.534641 10.864780 -0.868138 43 1 0 -1.328736 11.713589 0.596329 44 1 0 -0.907554 10.831532 5.209478 45 1 0 0.199155 9.921060 6.243318 46 1 0 -0.412144 6.452174 3.721679 47 1 0 -2.178091 6.518174 3.627623 48 1 0 -1.197708 7.387440 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382617 3.401856 5.619261 3.012842 0.000000 6 N 6.202027 4.665402 5.724507 3.113802 1.348681 7 N 7.487695 4.498634 5.767305 4.819120 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523582 9 N 9.328367 12.568302 13.214512 9.002489 10.430051 10 C 7.364421 5.126611 5.781968 4.237986 2.077032 11 C 6.296990 3.287817 5.641594 4.141735 1.342568 12 C 3.966843 2.903772 5.893348 2.414963 1.442450 13 C 3.993451 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437355 3.822664 15 C 3.752972 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301199 17 C 1.711866 6.243505 9.474281 4.990790 5.951777 18 C 2.538383 6.275044 8.760624 4.097412 5.467152 19 C 8.171579 11.458474 12.308103 7.974152 9.425908 20 C 3.975438 7.546969 9.488404 4.770953 6.242648 21 C 4.688189 8.631986 10.857548 6.108085 7.267049 22 C 6.059615 9.846591 11.669321 6.984816 8.201149 23 C 6.749029 10.107794 11.256503 6.766955 8.246099 24 C 6.283988 9.205529 9.944307 5.592041 7.362132 25 C 4.971898 7.896531 8.988364 4.458812 6.311312 26 C 5.204125 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021578 4.602985 29 C 7.740952 3.611719 2.347437 4.930927 4.929554 30 C 6.833867 2.344125 3.602732 4.781205 4.368322 31 C 5.531244 1.355772 4.055061 3.669369 3.334836 32 H 8.283923 6.172001 6.163918 4.913745 3.115238 33 H 6.208889 2.657522 5.894298 4.682778 2.125880 34 H 4.138691 4.753305 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090116 3.348669 4.011345 36 H 2.442361 7.132800 10.547815 6.047814 6.851423 37 H 4.410463 8.649398 11.383057 6.625174 7.512189 38 H 6.753030 10.705040 12.721807 8.011589 9.059306 39 H 7.106787 9.642598 9.787467 5.758541 7.679991 40 H 4.915184 7.283284 7.966883 3.581702 5.776652 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889354 43 H 7.269943 2.557587 4.499282 5.745263 5.020520 44 H 3.696816 2.323808 6.411246 3.345481 2.051440 45 H 3.624967 3.890330 6.706618 2.569227 2.057734 46 H 4.223785 4.805379 5.409622 2.567401 5.213752 47 H 3.538330 4.576943 6.401316 3.903344 5.931481 48 H 4.648438 3.724839 4.678731 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688093 0.000000 9 N 9.807047 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863063 0.000000 11 C 2.201369 1.318663 5.760556 11.720533 2.082952 12 C 2.440317 3.587320 3.289164 9.910070 3.468047 13 C 3.198286 4.419695 2.953876 9.960635 4.224018 14 C 4.643565 5.818265 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133082 10.287442 6.726707 16 C 4.971813 6.463477 1.301537 8.865643 6.189135 17 C 6.463545 8.097468 2.300814 7.744381 7.716037 18 C 5.740920 7.617434 1.376349 6.843735 7.045188 19 C 8.882504 11.095712 6.465056 1.159414 9.992915 20 C 6.220565 8.289060 2.455743 5.377781 7.515895 21 C 7.229096 9.254628 3.729607 4.819514 8.482297 22 C 7.971898 10.079870 4.867801 3.501348 9.181039 23 C 7.830835 10.036749 5.070825 2.586423 9.011789 24 C 6.911015 9.155705 4.228668 3.501567 8.108668 25 C 6.047396 8.245417 2.849236 4.820622 7.316360 26 C 3.621256 4.165705 4.409946 11.310340 4.258535 27 C 4.000666 4.543393 5.167415 11.524349 4.469956 28 C 4.962960 4.962431 6.510103 12.848680 5.124514 29 C 5.550337 5.068323 7.178616 13.908595 5.572771 30 C 5.280019 4.722874 6.658384 13.739974 5.398661 31 C 4.366351 4.258652 5.336320 12.503017 4.761849 32 H 2.094531 2.144697 6.883062 10.891941 1.077440 33 H 3.224362 2.147002 6.088917 12.467785 3.140536 34 H 3.497415 5.417409 1.961282 8.143397 4.744697 35 H 5.063384 5.866724 3.314892 10.914407 6.005894 36 H 7.351125 8.954535 3.340556 7.705690 8.582028 37 H 7.624935 9.511931 4.075902 5.620154 8.858081 38 H 8.841501 10.899560 5.825721 3.483165 10.018484 39 H 7.088721 9.347373 4.861795 3.484090 8.221049 40 H 5.505082 7.690747 2.492031 5.631990 6.768391 41 H 3.954434 4.918950 4.919413 10.749322 4.542459 42 H 6.461697 5.754145 8.247090 14.916445 6.338549 43 H 6.035282 5.191618 7.413518 14.629791 6.057123 44 H 3.283769 3.899718 3.763636 10.633746 4.107086 45 H 2.618470 4.195365 2.695699 8.930880 3.814513 46 H 5.622654 7.074747 2.924624 9.531939 6.711150 47 H 6.651940 7.841406 3.442841 10.486347 7.718221 48 H 5.879867 6.795543 4.132804 11.228147 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644510 4.772225 3.903889 4.682935 18 C 6.703044 4.263525 4.238387 3.656512 4.326011 19 C 10.730359 8.835945 8.881155 8.881420 9.192115 20 C 7.544426 5.242689 5.249812 4.912712 5.438185 21 C 8.531369 6.310005 6.508870 6.131033 6.725124 22 C 9.485465 7.381151 7.567840 7.321309 7.829410 23 C 9.563983 7.548619 7.585020 7.508313 7.869314 24 C 8.698322 6.686757 6.541375 6.558235 6.809050 25 C 7.652526 5.486590 5.287184 5.200071 5.508855 26 C 3.289661 2.527684 1.516853 2.516191 3.004262 27 C 4.022748 3.635860 2.525835 3.555049 3.567977 28 C 4.603257 4.771022 3.793505 4.696189 4.572090 29 C 4.614910 5.106163 4.334264 5.072574 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824366 3.702399 4.709084 5.898167 34 H 4.704726 2.636491 1.919519 2.479500 3.009344 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918805 5.584707 5.821968 4.936893 5.688613 37 H 8.707642 6.489540 6.815493 6.306819 7.009121 38 H 10.311796 8.253938 8.534808 8.253648 8.805279 39 H 9.001689 7.130974 6.869978 7.025347 7.144844 40 H 7.110009 4.979852 4.552382 4.566396 4.737579 41 H 4.531325 3.894747 2.722406 3.780365 3.654289 42 H 5.438295 6.153166 5.413616 6.115859 6.037377 43 H 4.437381 5.042179 4.676268 5.095393 5.453635 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192005 5.722771 10.258217 6.734810 27 C 4.828117 7.187911 6.530276 10.534332 7.363074 28 C 6.071574 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911648 8.507851 12.898829 9.517894 30 C 5.829169 8.135094 7.910537 12.682277 9.047106 31 C 4.500106 6.782037 6.560218 11.426414 7.714704 32 H 7.059226 8.501381 7.732735 10.104694 8.038701 33 H 5.474132 7.182627 7.017621 11.440396 8.010770 34 H 2.470336 4.214153 3.203507 7.088257 3.802758 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718480 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801408 6.920514 42 H 7.580115 9.971410 9.579859 13.921144 10.586347 43 H 6.474606 8.684664 8.601621 13.555062 9.809003 44 H 3.044618 4.662555 4.599608 9.535411 5.744028 45 H 2.631768 3.929846 3.455212 7.854336 4.314544 46 H 2.745160 4.782392 4.140475 8.473122 5.014398 47 H 2.699091 4.526503 4.395803 9.382227 5.560872 48 H 3.427878 5.713616 5.374972 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999572 7.885039 6.674441 27 C 8.706648 9.618981 9.369383 8.139039 7.046756 28 C 10.083635 11.000465 10.732929 9.484241 8.412846 29 C 10.820401 11.833983 11.694229 10.505097 9.356407 30 C 10.279636 11.387075 11.407667 10.316505 9.085675 31 C 8.923650 10.050477 10.126489 9.084968 7.825993 32 H 8.966007 9.529691 9.243947 8.345840 7.705015 33 H 8.978214 10.028550 10.214727 9.380374 8.252620 34 H 5.149245 6.027626 5.844139 4.703374 3.517868 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235139 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286420 9.087092 8.705364 7.418601 6.423742 42 H 11.894961 12.899882 12.734362 11.525821 10.396847 43 H 10.990515 12.148166 12.253524 11.212322 9.951656 44 H 6.707987 7.877721 8.206651 7.445510 6.197679 45 H 5.310512 6.356022 6.568137 5.796675 4.630905 46 H 6.362722 7.338457 7.212628 6.061733 4.842026 47 H 6.749212 7.894669 8.044744 7.085149 5.784571 48 H 7.780695 8.868326 8.852750 7.736735 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137650 5.712874 6.259612 6.255180 33 H 3.393903 4.307508 4.737156 4.448519 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234990 8.256591 9.528856 9.938518 9.113532 37 H 8.326257 9.154254 10.513612 11.135766 10.472803 38 H 10.034501 10.646439 12.028832 12.830290 12.335243 39 H 8.101025 8.172766 9.469651 10.584643 10.536096 40 H 5.845616 6.097646 7.445850 8.444691 8.270168 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611728 4.716617 5.485253 5.324347 47 H 3.995952 4.611065 5.522610 5.912993 5.448140 48 H 2.664144 3.038879 3.795288 4.214910 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717594 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388307 5.246265 0.000000 35 H 2.804265 7.004587 4.399253 3.488744 0.000000 36 H 7.763671 9.348802 8.016690 5.250528 5.199778 37 H 9.098729 9.414865 9.050800 5.696804 6.828834 38 H 10.984098 10.351043 10.832937 7.057639 8.936631 39 H 9.377319 8.350069 9.752844 4.963905 8.038059 40 H 7.067243 7.169704 7.724675 2.690989 5.585010 41 H 3.358322 5.064648 5.006796 3.154352 4.414025 42 H 3.376736 6.943192 5.222289 6.904329 5.947166 43 H 2.129381 6.933896 3.785074 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533726 2.451193 45 H 4.130997 4.682284 3.705194 2.395457 3.255561 46 H 4.353279 7.438493 6.391974 2.552897 3.054031 47 H 4.500950 8.579685 6.691640 3.837270 2.508572 48 H 3.199570 7.595267 5.774932 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844798 10.138248 7.348357 5.422635 42 H 10.993722 12.213770 13.900962 11.566655 9.466209 43 H 9.610345 11.099120 13.062657 11.485666 9.182395 44 H 5.522567 6.719495 8.685162 7.983097 5.777166 45 H 4.826466 5.503166 7.206616 6.318461 4.272216 46 H 5.800012 6.802139 8.358512 6.287332 3.970846 47 H 5.429678 6.936613 8.818329 7.499778 5.133117 48 H 6.718205 8.072400 9.857014 7.990520 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371500 6.436918 6.187927 4.651641 4.331919 47 H 4.720204 6.816433 6.074741 4.766717 4.906403 48 H 3.315797 5.104002 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495592433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097071456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000009 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000005701 0.000002206 2 9 0.000002872 0.000004325 0.000002037 3 9 -0.000002800 -0.000002414 -0.000001238 4 8 -0.000001059 -0.000001352 -0.000000666 5 7 0.000004924 -0.000001237 0.000000085 6 7 0.000004776 -0.000003745 -0.000000914 7 7 0.000007374 -0.000003084 -0.000000272 8 7 -0.000001471 0.000001274 0.000000356 9 7 -0.000003631 -0.000007466 -0.000003306 10 6 0.000006153 -0.000004872 -0.000001018 11 6 0.000006361 -0.000000764 0.000000379 12 6 0.000003069 0.000000524 0.000000606 13 6 0.000000284 0.000000658 0.000000404 14 6 -0.000001145 0.000003185 0.000001097 15 6 -0.000004055 0.000003397 0.000000841 16 6 -0.000000864 0.000003153 0.000001141 17 6 -0.000000278 0.000004027 0.000001494 18 6 -0.000001056 0.000001725 0.000000513 19 6 -0.000003299 -0.000005860 -0.000002758 20 6 -0.000001621 -0.000000243 -0.000000294 21 6 -0.000000888 -0.000000031 -0.000000129 22 6 -0.000001344 -0.000001905 -0.000000921 23 6 -0.000002606 -0.000004026 -0.000001847 24 6 -0.000003460 -0.000004216 -0.000001983 25 6 -0.000002911 -0.000002360 -0.000001252 26 6 0.000000216 0.000000819 0.000000410 27 6 -0.000001156 -0.000000910 -0.000000607 28 6 -0.000001376 -0.000000742 -0.000000440 29 6 -0.000000039 0.000000998 0.000000407 30 6 0.000001426 0.000002756 0.000001110 31 6 0.000001300 0.000002755 0.000001169 32 1 0.000006607 -0.000006716 -0.000001811 33 1 0.000006856 0.000000892 0.000001191 34 1 -0.000001338 -0.000001169 -0.000000616 35 1 -0.000000144 0.000004805 0.000001816 36 1 0.000000121 0.000004876 0.000001903 37 1 0.000000156 0.000001561 0.000000629 38 1 -0.000000802 -0.000001708 -0.000000746 39 1 -0.000004456 -0.000005833 -0.000002804 40 1 -0.000003519 -0.000002518 -0.000001399 41 1 -0.000002331 -0.000002265 -0.000001156 42 1 -0.000000198 0.000001051 0.000000402 43 1 0.000002427 0.000004164 0.000001922 44 1 0.000004037 0.000002360 0.000001383 45 1 0.000003152 0.000000076 0.000000438 46 1 -0.000005063 0.000001774 0.000000074 47 1 -0.000005018 0.000005056 0.000001343 48 1 -0.000004256 0.000003523 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002802 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 0.000000040 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= 1.27D-11 DEPred=-4.81D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00238 0.00318 0.00371 0.00701 Eigenvalues --- 0.00891 0.01151 0.01394 0.01694 0.01746 Eigenvalues --- 0.01811 0.01891 0.01970 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02245 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02309 0.02314 0.02321 0.02332 0.02563 Eigenvalues --- 0.02612 0.02683 0.03920 0.04548 0.04733 Eigenvalues --- 0.04867 0.04995 0.05452 0.05464 0.05606 Eigenvalues --- 0.05697 0.05977 0.06022 0.06542 0.07055 Eigenvalues --- 0.07595 0.08471 0.08496 0.09634 0.12795 Eigenvalues --- 0.14833 0.15565 0.15884 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16092 0.16170 0.16600 0.17219 Eigenvalues --- 0.19165 0.19652 0.21126 0.22063 0.22233 Eigenvalues --- 0.22932 0.22965 0.23141 0.23690 0.24121 Eigenvalues --- 0.24320 0.24685 0.24971 0.25001 0.25068 Eigenvalues --- 0.25344 0.25821 0.26036 0.26581 0.26685 Eigenvalues --- 0.29587 0.30041 0.30513 0.31136 0.32531 Eigenvalues --- 0.33772 0.34741 0.34952 0.34990 0.35059 Eigenvalues --- 0.35103 0.35252 0.35459 0.35853 0.35950 Eigenvalues --- 0.35991 0.36009 0.36047 0.36085 0.36185 Eigenvalues --- 0.36440 0.36493 0.36763 0.37446 0.39024 Eigenvalues --- 0.39262 0.40655 0.41598 0.42518 0.42971 Eigenvalues --- 0.43282 0.43879 0.46079 0.46202 0.47051 Eigenvalues --- 0.47152 0.47419 0.47625 0.48053 0.48354 Eigenvalues --- 0.48842 0.49703 0.50809 0.52228 0.53052 Eigenvalues --- 0.53700 0.53757 0.54672 0.55834 0.60415 Eigenvalues --- 0.63764 0.68795 1.29117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-3.12842706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52891189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000054 0.000004 NO Predicted change in Energy=-2.782228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902611 8.103160 6.706973 2 9 0 -1.697872 11.030915 3.033350 3 9 0 2.321157 9.169573 -0.074218 4 8 0 1.177288 8.315250 4.492386 5 7 0 1.079664 11.286663 4.980737 6 7 0 2.365518 11.070272 5.325262 7 7 0 2.158507 13.025109 4.211843 8 7 0 -0.480523 7.326307 6.511778 9 7 0 3.577087 4.015104 12.028604 10 6 0 2.968319 12.140077 4.843877 11 6 0 0.977187 12.448413 4.315661 12 6 0 0.046950 10.313786 5.240881 13 6 0 0.063485 9.133592 4.239529 14 6 0 -1.258151 8.319286 4.395899 15 6 0 -1.262576 7.089622 3.487095 16 6 0 -1.427923 7.895392 5.824339 17 6 0 -2.170550 7.374819 8.072290 18 6 0 -0.877221 7.027822 7.795474 19 6 0 2.820748 4.525220 11.313081 20 6 0 0.069086 6.385299 8.712485 21 6 0 -0.209436 6.270616 10.078572 22 6 0 0.686309 5.659734 10.934057 23 6 0 1.889812 5.153235 10.432564 24 6 0 2.181423 5.264971 9.070407 25 6 0 1.275750 5.875594 8.223236 26 6 0 0.192786 9.629635 2.811921 27 6 0 1.221340 9.171540 1.995031 28 6 0 1.317730 9.627882 0.693654 29 6 0 0.424138 10.533379 0.153410 30 6 0 -0.604204 11.000390 0.960216 31 6 0 -0.697869 10.542439 2.259074 32 1 0 4.029034 12.289406 4.959902 33 1 0 0.037372 12.824366 3.947071 34 1 0 0.991751 7.853960 5.328294 35 1 0 -2.085135 8.975135 4.125340 36 1 0 -2.727384 7.232180 8.982014 37 1 0 -1.127692 6.672294 10.482477 38 1 0 0.464386 5.577756 11.987979 39 1 0 3.110774 4.872531 8.684018 40 1 0 1.494988 5.956870 7.169210 41 1 0 1.937639 8.464605 2.381707 42 1 0 0.534636 10.864821 -0.868121 43 1 0 -1.328716 11.713642 0.596371 44 1 0 -0.907518 10.831507 5.209513 45 1 0 0.199212 9.921023 6.243319 46 1 0 -0.412183 6.452167 3.721654 47 1 0 -2.178129 6.518197 3.627610 48 1 0 -1.197740 7.387458 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849603 0.000000 3 F 8.626096 5.410560 0.000000 4 O 4.647037 4.215468 4.784577 0.000000 5 N 5.382666 3.401828 5.619248 3.012859 0.000000 6 N 6.202101 4.665356 5.724422 3.113795 1.348681 7 N 7.487734 4.498590 5.767316 4.819157 2.185702 8 N 2.551100 5.225468 7.390696 2.793616 4.523571 9 N 9.328367 12.568269 13.214546 9.002492 10.430011 10 C 7.364485 5.126557 5.781900 4.237999 2.077032 11 C 6.297017 3.287790 5.641638 4.141776 1.342568 12 C 3.966888 2.903768 5.893345 2.414965 1.442451 13 C 3.993469 2.856060 4.868962 1.405054 2.493537 14 C 2.844648 3.066403 5.789333 2.437353 3.822662 15 C 3.752944 3.991135 5.463724 2.909589 5.033112 16 C 1.731160 4.206423 7.104372 2.955927 4.301207 17 C 1.711866 6.243507 9.474290 4.990806 5.951816 18 C 2.538384 6.275033 8.760637 4.097422 5.467163 19 C 8.171580 11.458444 12.308135 7.974156 9.425872 20 C 3.975438 7.546951 9.488422 4.770960 6.242643 21 C 4.688186 8.631978 10.857578 6.108110 7.267078 22 C 6.059613 9.846576 11.669353 6.984837 8.201163 23 C 6.749030 10.107768 11.256532 6.766960 8.246072 24 C 6.283991 9.205493 9.944326 5.592027 7.362069 25 C 4.971901 7.896498 8.988377 4.458796 6.311253 26 C 5.204136 2.363726 3.615442 2.349642 2.869853 27 C 6.352228 3.613472 2.343372 2.640446 3.661730 28 C 7.503070 4.066513 1.344076 4.021578 4.602968 29 C 7.740956 3.611720 2.347437 4.930927 4.929527 30 C 6.833874 2.344126 3.602732 4.781205 4.368291 31 C 5.531254 1.355772 4.055061 3.669369 3.334809 32 H 8.283997 6.171941 6.163811 4.913750 3.115238 33 H 6.208892 2.657522 5.894400 4.682831 2.125880 34 H 4.138708 4.753302 5.717105 0.972602 3.451374 35 H 2.844896 2.359797 6.090115 3.348668 4.011337 36 H 2.442360 7.132804 10.547824 6.047832 6.851472 37 H 4.410459 8.649403 11.383092 6.625212 7.512255 38 H 6.753026 10.705031 12.721845 8.011618 9.059340 39 H 7.106791 9.642552 9.787480 5.758512 7.679895 40 H 4.915190 7.283242 7.966885 3.581658 5.776557 41 H 6.501276 4.497501 2.583724 2.248423 3.931297 42 H 8.764901 4.498128 2.587625 5.970625 5.889326 43 H 7.269950 2.557588 4.499282 5.745264 5.020485 44 H 3.696844 2.323813 6.411254 3.345481 2.051439 45 H 3.625039 3.890333 6.706609 2.569223 2.057737 46 H 4.223759 4.805381 5.409629 2.567397 5.213757 47 H 3.538285 4.576944 6.401320 3.903340 5.931480 48 H 4.648413 3.724843 4.678734 3.271870 5.180244 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688088 0.000000 9 N 9.807043 12.012257 7.606815 0.000000 10 C 1.318932 1.355930 6.152136 10.863060 0.000000 11 C 2.201369 1.318663 5.760539 11.720481 2.082952 12 C 2.440317 3.587320 3.289139 9.910018 3.468047 13 C 3.198265 4.419705 2.953868 9.960623 4.224009 14 C 4.643556 5.818264 2.463261 10.008181 5.715083 15 C 5.691001 6.889055 3.133103 10.287486 6.726695 16 C 4.971835 6.463484 1.301537 8.865646 6.189152 17 C 6.463625 8.097503 2.300813 7.744381 7.716107 18 C 5.740967 7.617447 1.376349 6.843735 7.045228 19 C 8.882507 11.095687 6.465059 1.159414 9.992918 20 C 6.220599 8.289062 2.455744 5.377781 7.515926 21 C 7.229180 9.254666 3.729610 4.819514 8.482377 22 C 7.971966 10.079895 4.867804 3.501348 9.181105 23 C 7.830847 10.036731 5.070828 2.586422 9.011801 24 C 6.910972 9.155650 4.228670 3.501567 8.108628 25 C 6.047357 8.245368 2.849237 4.820622 7.316324 26 C 3.621198 4.165703 4.409944 11.310336 4.258491 27 C 4.000596 4.543406 5.167420 11.524364 4.469908 28 C 4.962875 4.962430 6.510109 12.848698 5.124443 29 C 5.550248 5.068297 7.178618 13.908603 5.572685 30 C 5.279939 4.722832 6.658380 13.739965 5.398577 31 C 4.366286 4.258620 5.336313 12.503003 4.761785 32 H 2.094531 2.144697 6.883078 10.891964 1.077440 33 H 3.224363 2.147002 6.088890 12.467712 3.140536 34 H 3.497415 5.417432 1.961286 8.143398 4.744711 35 H 5.063370 5.866708 3.314891 10.914406 6.005876 36 H 7.351220 8.954579 3.340556 7.705689 8.582113 37 H 7.625064 9.512004 4.075906 5.620152 8.858203 38 H 8.841597 10.899606 5.825724 3.483165 10.018579 39 H 7.088628 9.347283 4.861796 3.484091 8.220961 40 H 5.504984 7.690662 2.492031 5.631989 6.768303 41 H 3.954377 4.918981 4.919423 10.749348 4.542431 42 H 6.461604 5.754115 8.247093 14.916456 6.338455 43 H 6.035204 5.191561 7.413513 14.629775 6.057034 44 H 3.283774 3.899711 3.763595 10.633675 4.107087 45 H 2.618489 4.195364 2.695674 8.930814 3.814524 46 H 5.622640 7.074765 2.924651 9.531997 6.711147 47 H 6.651928 7.841406 3.442867 10.486405 7.718211 48 H 5.879830 6.795544 4.132822 11.228193 6.761054 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439286 1.547849 0.000000 14 C 4.696048 2.528895 1.560214 0.000000 15 C 5.866831 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892111 2.503809 1.499649 2.477763 17 C 7.054209 4.644535 4.772238 3.903888 4.682923 18 C 6.703039 4.263519 4.238388 3.656514 4.326020 19 C 10.730311 8.835896 8.881144 8.881427 9.192156 20 C 7.544406 5.242665 5.249808 4.912716 5.438207 21 C 8.531377 6.310009 6.508881 6.131037 6.725135 22 C 9.485459 7.381140 7.567846 7.321314 7.829430 23 C 9.563943 7.548576 7.585011 7.508320 7.869351 24 C 8.698255 6.686687 6.541351 6.558241 6.809101 25 C 7.652465 5.486523 5.287160 5.200076 5.508902 26 C 3.289685 2.527682 1.516853 2.516191 3.004264 27 C 4.022790 3.635858 2.525835 3.555050 3.567979 28 C 4.603292 4.771018 3.793505 4.696190 4.572095 29 C 4.614927 5.106158 4.334264 5.072575 5.081134 30 C 3.982033 4.384008 3.832055 4.406800 4.702412 31 C 3.266207 3.081917 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118953 6.635833 7.563600 33 H 1.077243 2.824366 3.702435 4.709094 5.898197 34 H 4.704746 2.636482 1.919517 2.479505 3.009354 35 H 4.634404 2.753580 2.157479 1.089607 2.153862 36 H 7.918825 5.584738 5.821983 4.936891 5.688596 37 H 8.707680 6.489575 6.815518 6.306824 7.009118 38 H 10.311807 8.253943 8.534821 8.253653 8.805292 39 H 9.001596 7.130881 6.869941 7.025353 7.144906 40 H 7.109922 4.979758 4.552339 4.566402 4.737642 41 H 4.531376 3.894747 2.722407 3.780365 3.654290 42 H 5.438310 6.153161 5.413615 6.115861 6.037384 43 H 4.437364 5.042174 4.676268 5.095394 5.453642 44 H 2.639218 1.086291 2.183262 2.663863 4.134549 45 H 3.272432 1.087350 2.157231 2.846477 4.213126 46 H 6.183701 4.175040 2.772092 2.157870 1.088363 47 H 6.752548 4.686163 3.498510 2.163458 1.088352 48 H 5.818395 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715929 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714140 3.015029 2.496364 3.708427 1.398899 22 C 5.964676 4.392365 3.763906 2.446755 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791361 24 C 5.521183 4.938357 3.753452 2.446539 2.417687 25 C 4.140549 3.761309 2.479091 3.709133 1.398285 26 C 3.835226 6.192014 5.722774 10.258214 6.734811 27 C 4.828121 7.187921 6.530285 10.534346 7.363085 28 C 6.071578 8.466915 7.874894 11.877223 8.739285 29 C 6.522924 8.911653 8.507855 12.898836 9.517899 30 C 5.829170 8.135097 7.910537 12.682269 9.047103 31 C 4.500106 6.782042 6.560215 11.426401 7.714698 32 H 7.059249 8.501468 7.732791 10.104723 8.038753 33 H 5.474122 7.182611 7.017592 11.440328 8.010728 34 H 2.470344 4.214171 3.203519 7.088259 3.802766 35 H 2.117633 4.259897 4.326773 9.774101 5.691206 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718473 2.721970 4.570559 2.155810 38 H 6.851477 5.050242 4.634620 2.667538 3.396652 39 H 6.157534 5.876057 4.619404 2.667717 3.397226 40 H 3.756322 4.032654 2.677035 4.580276 2.144399 41 H 4.847961 7.102647 6.268705 9.801433 6.920532 42 H 7.580117 9.971414 9.579864 13.921154 10.586354 43 H 6.474605 8.684666 8.601618 13.555048 9.808996 44 H 3.044603 4.662557 4.599579 9.535343 5.743983 45 H 2.631786 3.929893 3.455214 7.854274 4.314517 46 H 2.745161 4.782382 4.140489 8.473177 5.014428 47 H 2.699091 4.526482 4.395813 9.382281 5.560899 48 H 3.427878 5.713605 5.374981 10.150592 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015548 9.053881 8.999570 7.885025 6.674426 27 C 8.706671 9.619003 9.369397 8.139041 7.046755 28 C 10.083657 11.000488 10.732945 9.484247 8.412849 29 C 10.820416 11.833997 11.694236 10.505094 9.356404 30 C 10.279642 11.387078 11.407661 10.316490 9.085661 31 C 8.923654 10.050477 10.126478 9.084947 7.825973 32 H 8.966116 9.529789 9.243983 8.345814 7.704992 33 H 8.978187 10.028511 10.214666 9.380297 8.252551 34 H 5.149269 6.027644 5.844142 4.703360 3.517851 35 H 6.802473 8.064205 8.377840 7.511493 6.139663 36 H 2.909830 4.235134 5.267315 5.289056 4.294317 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286450 9.087124 8.705387 7.418612 6.423749 42 H 11.894976 12.899897 12.734371 11.525822 10.396847 43 H 10.990516 12.148163 12.253511 11.212302 9.951638 44 H 6.707964 7.877685 8.206588 7.445427 6.197601 45 H 5.310520 6.356010 6.568082 5.796586 4.630821 46 H 6.362741 7.338487 7.212678 6.061797 4.842086 47 H 6.749219 7.894690 8.044791 7.085218 5.784635 48 H 7.780707 8.868347 8.852788 7.736784 6.467236 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373278 2.711013 2.385959 1.380407 32 H 5.138580 5.137577 5.712771 6.259494 6.255074 33 H 3.393969 4.307596 4.737251 4.448603 3.558063 34 H 3.181745 3.591570 4.973223 5.854989 5.614909 35 H 2.709680 3.938219 4.876683 4.949828 4.038914 36 H 7.235000 8.256602 9.528864 9.938524 9.113537 37 H 8.326281 9.154285 10.513641 11.135788 10.472818 38 H 10.034517 10.646468 12.028861 12.830310 12.335251 39 H 8.101001 8.172759 9.469650 10.584634 10.536073 40 H 5.845588 6.097632 7.445842 8.444679 8.270146 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898898 4.197669 5.176236 5.237019 4.263455 45 H 3.443754 4.433331 5.668844 6.124750 5.451761 46 H 3.360046 3.611733 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522615 5.912998 5.448146 48 H 2.664146 3.038880 3.795292 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717515 0.000000 33 H 2.932082 4.152755 0.000000 34 H 4.416203 5.388319 5.246289 0.000000 35 H 2.804264 7.004566 4.399249 3.488748 0.000000 36 H 7.763677 9.348909 8.016674 5.250547 5.199775 37 H 9.098744 9.415020 9.050795 5.696839 6.828833 38 H 10.984103 10.351175 10.832908 7.057664 8.936629 39 H 9.377288 8.349986 9.752751 4.963875 8.038058 40 H 7.067213 7.169619 7.724592 2.690942 5.585011 41 H 3.358322 5.064595 5.006884 3.154357 4.414024 42 H 3.376736 6.943063 5.222372 6.904332 5.947165 43 H 2.129381 6.933786 3.785115 6.532442 4.530475 44 H 2.971970 5.153380 2.541272 3.533712 2.451189 45 H 4.130996 4.682300 3.705178 2.395442 3.255577 46 H 4.353284 7.438483 6.392013 2.552909 3.054030 47 H 4.500954 8.579670 6.691657 3.837281 2.508572 48 H 3.199576 7.595227 5.774975 3.652597 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263598 0.000000 38 H 4.686186 2.449340 0.000000 39 H 6.304034 4.943501 4.291489 0.000000 40 H 4.768763 4.285793 4.942308 2.466009 0.000000 41 H 8.175902 8.844836 10.138286 7.348359 5.422625 42 H 10.993727 12.213792 13.900983 11.566650 9.466201 43 H 9.610347 11.099130 13.062658 11.485638 9.182370 44 H 5.522575 6.719500 8.685138 7.982998 5.777070 45 H 4.826520 5.503215 7.206622 6.318345 4.272098 46 H 5.799997 6.802142 8.358535 6.287411 3.970927 47 H 5.429650 6.936596 8.818338 7.499865 5.133206 48 H 6.718190 8.072399 9.857029 7.990581 5.625184 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657642 6.246484 4.715575 0.000000 45 H 4.478318 7.181633 6.118502 1.767085 0.000000 46 H 3.371503 6.436927 6.187935 4.651634 4.331924 47 H 4.720204 6.816439 6.074748 4.766709 4.906416 48 H 3.315795 5.104010 4.705298 4.427656 4.776977 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704140 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499835271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101314171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000026 -0.000022 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000158 0.000005690 0.000002264 2 9 0.000002926 0.000004304 0.000002006 3 9 -0.000002726 -0.000002442 -0.000001301 4 8 -0.000000992 -0.000001338 -0.000000593 5 7 0.000004351 -0.000001369 0.000000247 6 7 0.000004518 -0.000003729 -0.000000810 7 7 0.000007554 -0.000003177 -0.000000261 8 7 -0.000001440 0.000001270 0.000000254 9 7 -0.000003625 -0.000007517 -0.000003327 10 6 0.000006253 -0.000004403 -0.000001198 11 6 0.000006676 -0.000001142 0.000000267 12 6 0.000003227 0.000000640 0.000000609 13 6 0.000000087 0.000001024 0.000000271 14 6 -0.000001016 0.000003202 0.000001059 15 6 -0.000004090 0.000003377 0.000000796 16 6 -0.000000996 0.000003175 0.000001110 17 6 -0.000000207 0.000004123 0.000001615 18 6 -0.000001203 0.000001652 0.000000526 19 6 -0.000003275 -0.000005833 -0.000002710 20 6 -0.000001669 -0.000000212 -0.000000311 21 6 -0.000000828 -0.000000047 -0.000000044 22 6 -0.000001371 -0.000001859 -0.000000910 23 6 -0.000002682 -0.000004014 -0.000001786 24 6 -0.000003497 -0.000004231 -0.000002074 25 6 -0.000002875 -0.000002393 -0.000001287 26 6 0.000000105 0.000000856 0.000000269 27 6 -0.000001382 -0.000000835 -0.000000348 28 6 -0.000001402 -0.000000692 -0.000000571 29 6 -0.000000070 0.000001019 0.000000414 30 6 0.000001305 0.000002713 0.000001384 31 6 0.000001598 0.000002480 0.000001090 32 1 0.000006581 -0.000006730 -0.000001748 33 1 0.000006890 0.000000907 0.000001185 34 1 -0.000001363 -0.000001201 -0.000000654 35 1 -0.000000077 0.000004731 0.000001849 36 1 0.000000144 0.000004858 0.000001897 37 1 0.000000167 0.000001610 0.000000628 38 1 -0.000000778 -0.000001682 -0.000000781 39 1 -0.000004445 -0.000005884 -0.000002818 40 1 -0.000003536 -0.000002549 -0.000001420 41 1 -0.000002280 -0.000002274 -0.000001127 42 1 -0.000000175 0.000001046 0.000000373 43 1 0.000002414 0.000004172 0.000001887 44 1 0.000004192 0.000002353 0.000001462 45 1 0.000003170 0.000000027 0.000000355 46 1 -0.000005073 0.000001774 0.000000063 47 1 -0.000005006 0.000005068 0.000001352 48 1 -0.000004237 0.000003482 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007554 RMS 0.000002805 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 0.000000066 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= 2.86D-11 DEPred=-2.78D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00236 0.00301 0.00355 0.00700 Eigenvalues --- 0.00893 0.01148 0.01389 0.01694 0.01739 Eigenvalues --- 0.01808 0.01888 0.01969 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02242 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02294 Eigenvalues --- 0.02308 0.02315 0.02321 0.02332 0.02551 Eigenvalues --- 0.02606 0.02677 0.03907 0.04548 0.04729 Eigenvalues --- 0.04854 0.04989 0.05443 0.05459 0.05603 Eigenvalues --- 0.05697 0.05941 0.06002 0.06543 0.06968 Eigenvalues --- 0.07586 0.08464 0.08511 0.09623 0.12789 Eigenvalues --- 0.14775 0.15509 0.15880 0.15904 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16030 0.16091 0.16169 0.16584 0.17234 Eigenvalues --- 0.19159 0.19631 0.21100 0.22063 0.22198 Eigenvalues --- 0.22884 0.22964 0.23146 0.23693 0.24118 Eigenvalues --- 0.24297 0.24676 0.24972 0.25001 0.25060 Eigenvalues --- 0.25341 0.25814 0.26036 0.26564 0.26661 Eigenvalues --- 0.29536 0.30049 0.30481 0.31112 0.32446 Eigenvalues --- 0.33766 0.34738 0.34940 0.34983 0.35059 Eigenvalues --- 0.35078 0.35238 0.35450 0.35852 0.35950 Eigenvalues --- 0.35990 0.36006 0.36046 0.36084 0.36177 Eigenvalues --- 0.36439 0.36492 0.36748 0.37383 0.39000 Eigenvalues --- 0.39214 0.40605 0.41590 0.42514 0.42969 Eigenvalues --- 0.43221 0.43858 0.46085 0.46202 0.47045 Eigenvalues --- 0.47117 0.47407 0.47622 0.48049 0.48349 Eigenvalues --- 0.48844 0.49625 0.50789 0.52234 0.53012 Eigenvalues --- 0.53636 0.53754 0.54680 0.55793 0.60396 Eigenvalues --- 0.63741 0.68761 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.08891269D-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: 0.33386 0.66614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14633 -0.00000 -0.00000 -0.00000 -0.00000 2.14633 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10523 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 -0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09336 0.00000 -0.00000 0.00000 -0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10369 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00001 0.00000 0.00001 3.13290 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 0.00000 -3.12099 D5 1.24381 -0.00000 0.00001 0.00000 0.00001 1.24383 D6 -0.85100 0.00000 0.00001 0.00000 0.00002 -0.85098 D7 -2.93427 0.00000 0.00001 0.00000 0.00002 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 -0.00000 0.00000 3.07606 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 -0.00000 -0.00000 0.00000 -0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34733 -0.00000 -0.00003 0.00000 -0.00003 -1.34736 D15 2.79727 -0.00000 -0.00003 -0.00000 -0.00003 2.79724 D16 0.75030 -0.00000 -0.00003 -0.00000 -0.00003 0.75027 D17 1.70805 -0.00000 -0.00003 -0.00000 -0.00003 1.70802 D18 -0.43054 -0.00000 -0.00003 -0.00000 -0.00003 -0.43058 D19 -2.47751 -0.00000 -0.00003 -0.00000 -0.00003 -2.47755 D20 -0.00288 -0.00000 -0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 -0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 -0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.378534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103195 6.706987 2 9 0 -1.697890 11.030900 3.033326 3 9 0 2.321174 9.169573 -0.074204 4 8 0 1.177292 8.315278 4.492402 5 7 0 1.079645 11.286681 4.980744 6 7 0 2.365486 11.070307 5.325323 7 7 0 2.158506 13.025112 4.211843 8 7 0 -0.480522 7.326305 6.511777 9 7 0 3.577082 4.015054 12.028575 10 6 0 2.968299 12.140102 4.843933 11 6 0 0.977186 12.448411 4.315632 12 6 0 0.046926 10.313804 5.240876 13 6 0 0.063480 9.133605 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262555 7.089616 3.487104 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170535 7.374853 8.072304 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820745 4.525181 11.313058 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209410 6.270647 10.078577 22 6 0 0.686333 5.659753 10.934055 23 6 0 1.889812 5.153211 10.432549 24 6 0 2.181402 5.264917 9.070384 25 6 0 1.275732 5.875553 8.223220 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995039 28 6 0 1.317739 9.627877 0.693659 29 6 0 0.424140 10.533360 0.153402 30 6 0 -0.604212 11.000367 0.960198 31 6 0 -0.697878 10.542427 2.259059 32 1 0 4.029009 12.289441 4.959995 33 1 0 0.037382 12.824348 3.946997 34 1 0 0.991750 7.853981 5.328305 35 1 0 -2.085138 8.975125 4.125334 36 1 0 -2.727363 7.232227 8.982033 37 1 0 -1.127647 6.672359 10.482492 38 1 0 0.464426 5.577797 11.987983 39 1 0 3.110735 4.872443 8.683985 40 1 0 1.494952 5.956806 7.169188 41 1 0 1.937651 8.464623 2.381725 42 1 0 0.534639 10.864794 -0.868132 43 1 0 -1.328729 11.713608 0.596344 44 1 0 -0.907542 10.831523 5.209491 45 1 0 0.199175 9.921047 6.243318 46 1 0 -0.412157 6.452171 3.721671 47 1 0 -2.178104 6.518182 3.627618 48 1 0 -1.197718 7.387445 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382633 3.401846 5.619257 3.012848 0.000000 6 N 6.202052 4.665386 5.724478 3.113800 1.348681 7 N 7.487708 4.498619 5.767309 4.819132 2.185702 8 N 2.551100 5.225478 7.390689 2.793616 4.523578 9 N 9.328367 12.568290 13.214524 9.002490 10.430037 10 C 7.364442 5.126592 5.781945 4.237990 2.077032 11 C 6.296999 3.287807 5.641609 4.141749 1.342568 12 C 3.966858 2.903771 5.893347 2.414963 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752963 3.991134 5.463721 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301202 17 C 1.711866 6.243506 9.474284 4.990796 5.951790 18 C 2.538383 6.275040 8.760629 4.097416 5.467156 19 C 8.171579 11.458464 12.308114 7.974153 9.425895 20 C 3.975438 7.546963 9.488410 4.770955 6.242646 21 C 4.688188 8.631983 10.857559 6.108094 7.267059 22 C 6.059614 9.846586 11.669332 6.984823 8.201154 23 C 6.749029 10.107785 11.256513 6.766957 8.246090 24 C 6.283989 9.205517 9.944314 5.592036 7.362110 25 C 4.971899 7.896520 8.988368 4.458807 6.311292 26 C 5.204129 2.363726 3.615442 2.349641 2.869862 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021578 4.602980 29 C 7.740953 3.611719 2.347437 4.930927 4.929545 30 C 6.833869 2.344126 3.602732 4.781205 4.368311 31 C 5.531247 1.355772 4.055061 3.669369 3.334827 32 H 8.283948 6.171980 6.163882 4.913747 3.115238 33 H 6.208889 2.657521 5.894332 4.682796 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132801 10.547818 6.047820 6.851439 37 H 4.410461 8.649400 11.383069 6.625187 7.512212 38 H 6.753028 10.705037 12.721820 8.011599 9.059317 39 H 7.106788 9.642583 9.787471 5.758531 7.679958 40 H 4.915186 7.283270 7.966884 3.581687 5.776619 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889344 43 H 7.269945 2.557587 4.499282 5.745264 5.020508 44 H 3.696825 2.323810 6.411250 3.345481 2.051440 45 H 3.624992 3.890331 6.706615 2.569225 2.057735 46 H 4.223776 4.805381 5.409625 2.567400 5.213753 47 H 3.538315 4.576944 6.401317 3.903343 5.931480 48 H 4.648430 3.724841 4.678731 3.271873 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688092 0.000000 9 N 9.807046 12.012278 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863062 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289156 9.910051 3.468047 13 C 3.198279 4.419698 2.953874 9.960630 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691014 6.889051 3.133089 10.287456 6.726703 16 C 4.971820 6.463480 1.301537 8.865644 6.189141 17 C 6.463572 8.097479 2.300814 7.744381 7.716061 18 C 5.740936 7.617439 1.376349 6.843735 7.045202 19 C 8.882505 11.095704 6.465057 1.159414 9.992916 20 C 6.220577 8.289061 2.455743 5.377781 7.515906 21 C 7.229124 9.254641 3.729608 4.819514 8.482325 22 C 7.971921 10.079878 4.867802 3.501348 9.181061 23 C 7.830839 10.036743 5.070826 2.586422 9.011793 24 C 6.911000 9.155686 4.228669 3.501567 8.108654 25 C 6.047383 8.245401 2.849237 4.820622 7.316347 26 C 3.621237 4.165704 4.409946 11.310338 4.258520 27 C 4.000642 4.543397 5.167417 11.524354 4.469940 28 C 4.962932 4.962430 6.510105 12.848686 5.124490 29 C 5.550307 5.068313 7.178617 13.908598 5.572741 30 C 5.279992 4.722859 6.658383 13.739971 5.398632 31 C 4.366329 4.258641 5.336318 12.503012 4.761827 32 H 2.094531 2.144697 6.883068 10.891949 1.077440 33 H 3.224363 2.147002 6.088908 12.467760 3.140536 34 H 3.497415 5.417417 1.961284 8.143398 4.744702 35 H 5.063380 5.866719 3.314892 10.914406 6.005888 36 H 7.351157 8.954549 3.340556 7.705689 8.582056 37 H 7.624979 9.511956 4.075904 5.620153 8.858123 38 H 8.841534 10.899576 5.825722 3.483165 10.018516 39 H 7.088689 9.347342 4.861795 3.484090 8.221019 40 H 5.505048 7.690718 2.492031 5.631990 6.768361 41 H 3.954415 4.918960 4.919417 10.749331 4.542450 42 H 6.461665 5.754134 8.247091 14.916449 6.338517 43 H 6.035256 5.191598 7.413516 14.629786 6.057092 44 H 3.283771 3.899716 3.763622 10.633721 4.107086 45 H 2.618476 4.195365 2.695690 8.930857 3.814516 46 H 5.622649 7.074753 2.924632 9.531958 6.711149 47 H 6.651936 7.841406 3.442850 10.486367 7.718217 48 H 5.879854 6.795543 4.132810 11.228163 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054199 4.644518 4.772229 3.903888 4.682931 18 C 6.703042 4.263523 4.238387 3.656513 4.326014 19 C 10.730342 8.835928 8.881151 8.881422 9.192129 20 C 7.544419 5.242680 5.249810 4.912713 5.438193 21 C 8.531372 6.310006 6.508874 6.131034 6.725128 22 C 9.485463 7.381147 7.567842 7.321310 7.829416 23 C 9.563969 7.548604 7.585017 7.508316 7.869326 24 C 8.698299 6.686732 6.541367 6.558237 6.809067 25 C 7.652505 5.486567 5.287176 5.200072 5.508870 26 C 3.289669 2.527683 1.516853 2.516191 3.004263 27 C 4.022762 3.635860 2.525835 3.555050 3.567977 28 C 4.603268 4.771021 3.793505 4.696189 4.572092 29 C 4.614915 5.106161 4.334264 5.072574 5.081130 30 C 3.982033 4.384011 3.832055 4.406800 4.702408 31 C 3.266207 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118963 6.635839 7.563613 33 H 1.077243 2.824366 3.702411 4.709087 5.898177 34 H 4.704733 2.636488 1.919518 2.479501 3.009347 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918811 5.584717 5.821973 4.936892 5.688607 37 H 8.707655 6.489552 6.815502 6.306821 7.009120 38 H 10.311800 8.253940 8.534812 8.253650 8.805283 39 H 9.001657 7.130942 6.869965 7.025349 7.144865 40 H 7.109979 4.979819 4.552367 4.566398 4.737600 41 H 4.531342 3.894747 2.722406 3.780365 3.654289 42 H 5.438299 6.153164 5.413616 6.115859 6.037380 43 H 4.437374 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846469 4.213120 46 H 6.183685 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828118 7.187914 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874888 11.877212 8.739278 29 C 6.522923 8.911650 8.507852 12.898831 9.517896 30 C 5.829170 8.135095 7.910537 12.682274 9.047105 31 C 4.500106 6.782039 6.560217 11.426410 7.714702 32 H 7.059234 8.501410 7.732754 10.104704 8.038719 33 H 5.474128 7.182621 7.017611 11.440373 8.010756 34 H 2.470339 4.214159 3.203511 7.088258 3.802761 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847958 7.102639 6.268696 9.801416 6.920520 42 H 7.580116 9.971411 9.579860 13.921148 10.586349 43 H 6.474606 8.684665 8.601620 13.555057 9.809000 44 H 3.044612 4.662554 4.599598 9.535387 5.744012 45 H 2.631774 3.929862 3.455212 7.854314 4.314534 46 H 2.745160 4.782389 4.140479 8.473140 5.014407 47 H 2.699091 4.526497 4.395806 9.382245 5.560881 48 H 3.427878 5.713612 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885034 6.674436 27 C 8.706656 9.618988 9.369388 8.139040 7.046756 28 C 10.083643 11.000473 10.732934 9.484243 8.412847 29 C 10.820406 11.833988 11.694232 10.505096 9.356406 30 C 10.279638 11.387076 11.407665 10.316500 9.085670 31 C 8.923651 10.050477 10.126486 9.084961 7.825986 32 H 8.966044 9.529725 9.243960 8.345831 7.705007 33 H 8.978205 10.028536 10.214706 9.380348 8.252596 34 H 5.149254 6.027632 5.844141 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087103 8.705372 7.418605 6.423744 42 H 11.894966 12.899887 12.734365 11.525822 10.396847 43 H 10.990516 12.148165 12.253520 11.212315 9.951650 44 H 6.707978 7.877708 8.206629 7.445481 6.197652 45 H 5.310515 6.356018 6.568117 5.796644 4.630875 46 H 6.362728 7.338467 7.212645 6.061754 4.842046 47 H 6.749214 7.894676 8.044760 7.085173 5.784593 48 H 7.780699 8.868333 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138618 5.137625 5.712839 6.259571 6.255143 33 H 3.393925 4.307538 4.737188 4.448547 3.558022 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.234994 8.256595 9.528858 9.938520 9.113534 37 H 8.326266 9.154265 10.513622 11.135774 10.472808 38 H 10.034506 10.646449 12.028842 12.830297 12.335246 39 H 8.101017 8.172763 9.469651 10.584640 10.536089 40 H 5.845607 6.097641 7.445848 8.444687 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611730 4.716620 5.485256 5.324350 47 H 3.995952 4.611065 5.522612 5.912995 5.448142 48 H 2.664145 3.038879 3.795289 4.214912 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717567 0.000000 33 H 2.932049 4.152755 0.000000 34 H 4.416203 5.388312 5.246273 0.000000 35 H 2.804265 7.004580 4.399251 3.488745 0.000000 36 H 7.763672 9.348838 8.016684 5.250535 5.199777 37 H 9.098734 9.414918 9.050798 5.696816 6.828834 38 H 10.984099 10.351088 10.832927 7.057648 8.936630 39 H 9.377308 8.350041 9.752812 4.963895 8.038059 40 H 7.067233 7.169675 7.724646 2.690973 5.585011 41 H 3.358322 5.064631 5.006826 3.154353 4.414024 42 H 3.376736 6.943147 5.222316 6.904330 5.947166 43 H 2.129381 6.933858 3.785087 6.532442 4.530476 44 H 2.971966 5.153378 2.541284 3.533721 2.451192 45 H 4.130997 4.682289 3.705189 2.395451 3.255567 46 H 4.353281 7.438489 6.391987 2.552900 3.054031 47 H 4.500952 8.579680 6.691645 3.837273 2.508572 48 H 3.199572 7.595253 5.774946 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844811 10.138261 7.348358 5.422632 42 H 10.993724 12.213778 13.900969 11.566653 9.466206 43 H 9.610346 11.099123 13.062657 11.485657 9.182387 44 H 5.522568 6.719496 8.685153 7.983063 5.777132 45 H 4.826483 5.503183 7.206618 6.318420 4.272175 46 H 5.800007 6.802140 8.358519 6.287358 3.970873 47 H 5.429669 6.936607 8.818332 7.499808 5.133147 48 H 6.718200 8.072400 9.857019 7.990540 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371501 6.436921 6.187931 4.651638 4.331920 47 H 4.720204 6.816435 6.074744 4.766714 4.906407 48 H 3.315796 5.104005 4.705293 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497182297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098661271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000018 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2787 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000005692 0.000002210 2 9 0.000002927 0.000004289 0.000001997 3 9 -0.000002753 -0.000002429 -0.000001285 4 8 -0.000001087 -0.000001319 -0.000000640 5 7 0.000004825 -0.000001145 0.000000056 6 7 0.000004561 -0.000003762 -0.000000919 7 7 0.000007301 -0.000003045 -0.000000327 8 7 -0.000001447 0.000001295 0.000000262 9 7 -0.000003652 -0.000007454 -0.000003332 10 6 0.000006294 -0.000004805 -0.000001006 11 6 0.000006432 -0.000000987 0.000000452 12 6 0.000003202 0.000000605 0.000000618 13 6 0.000000230 0.000000721 0.000000269 14 6 -0.000001141 0.000003206 0.000001110 15 6 -0.000004071 0.000003406 0.000000817 16 6 -0.000000928 0.000003184 0.000001107 17 6 -0.000000320 0.000004062 0.000001531 18 6 -0.000001080 0.000001706 0.000000539 19 6 -0.000003213 -0.000005916 -0.000002666 20 6 -0.000001625 -0.000000249 -0.000000267 21 6 -0.000000892 -0.000000027 -0.000000101 22 6 -0.000001387 -0.000001884 -0.000000903 23 6 -0.000002648 -0.000004006 -0.000001880 24 6 -0.000003442 -0.000004223 -0.000002022 25 6 -0.000002899 -0.000002363 -0.000001280 26 6 0.000000188 0.000000849 0.000000306 27 6 -0.000001332 -0.000000845 -0.000000429 28 6 -0.000001291 -0.000000815 -0.000000418 29 6 -0.000000097 0.000001058 0.000000354 30 6 0.000001311 0.000002773 0.000001265 31 6 0.000001447 0.000002606 0.000001231 32 1 0.000006635 -0.000006708 -0.000001793 33 1 0.000006905 0.000000886 0.000001198 34 1 -0.000001329 -0.000001190 -0.000000618 35 1 -0.000000101 0.000004759 0.000001832 36 1 0.000000124 0.000004864 0.000001906 37 1 0.000000167 0.000001570 0.000000623 38 1 -0.000000792 -0.000001707 -0.000000744 39 1 -0.000004453 -0.000005848 -0.000002803 40 1 -0.000003528 -0.000002523 -0.000001411 41 1 -0.000002317 -0.000002263 -0.000001168 42 1 -0.000000183 0.000001058 0.000000354 43 1 0.000002432 0.000004166 0.000001899 44 1 0.000004071 0.000002361 0.000001407 45 1 0.000003137 0.000000070 0.000000414 46 1 -0.000005062 0.000001763 0.000000067 47 1 -0.000005013 0.000005055 0.000001343 48 1 -0.000004254 0.000003507 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007454 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000019 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -2.73D-11 DEPred=-5.38D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00235 0.00323 0.00373 0.00704 Eigenvalues --- 0.00891 0.01150 0.01394 0.01694 0.01746 Eigenvalues --- 0.01811 0.01891 0.01970 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02309 0.02315 0.02321 0.02332 0.02563 Eigenvalues --- 0.02611 0.02677 0.03920 0.04548 0.04730 Eigenvalues --- 0.04851 0.04996 0.05453 0.05463 0.05604 Eigenvalues --- 0.05697 0.05970 0.06010 0.06556 0.07046 Eigenvalues --- 0.07591 0.08470 0.08497 0.09628 0.12794 Eigenvalues --- 0.14809 0.15564 0.15883 0.15908 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16092 0.16169 0.16596 0.17224 Eigenvalues --- 0.19163 0.19647 0.21115 0.22062 0.22239 Eigenvalues --- 0.22937 0.22968 0.23139 0.23692 0.24122 Eigenvalues --- 0.24318 0.24685 0.24972 0.25001 0.25068 Eigenvalues --- 0.25342 0.25818 0.26038 0.26571 0.26703 Eigenvalues --- 0.29591 0.30047 0.30505 0.31124 0.32523 Eigenvalues --- 0.33765 0.34735 0.34953 0.34988 0.35060 Eigenvalues --- 0.35105 0.35245 0.35452 0.35853 0.35950 Eigenvalues --- 0.35991 0.36011 0.36045 0.36085 0.36184 Eigenvalues --- 0.36440 0.36492 0.36757 0.37465 0.39025 Eigenvalues --- 0.39221 0.40615 0.41608 0.42514 0.42971 Eigenvalues --- 0.43292 0.43846 0.46083 0.46201 0.47024 Eigenvalues --- 0.47152 0.47421 0.47629 0.48058 0.48357 Eigenvalues --- 0.48842 0.49709 0.50807 0.52220 0.52991 Eigenvalues --- 0.53642 0.53754 0.54685 0.55833 0.60412 Eigenvalues --- 0.63768 0.68740 1.29138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.04000522D-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: 0.85537 0.14463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.696583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103190 6.706985 2 9 0 -1.697887 11.030902 3.033330 3 9 0 2.321171 9.169572 -0.074207 4 8 0 1.177291 8.315274 4.492399 5 7 0 1.079648 11.286678 4.980744 6 7 0 2.365491 11.070301 5.325314 7 7 0 2.158507 13.025111 4.211843 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577083 4.015062 12.028580 10 6 0 2.968303 12.140098 4.843925 11 6 0 0.977187 12.448411 4.315637 12 6 0 0.046930 10.313802 5.240877 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258148 8.319286 4.395900 15 6 0 -1.262559 7.089617 3.487102 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170537 7.374848 8.072302 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820745 4.525188 11.313062 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209414 6.270642 10.078576 22 6 0 0.686329 5.659749 10.934055 23 6 0 1.889812 5.153215 10.432551 24 6 0 2.181406 5.264926 9.070388 25 6 0 1.275735 5.875560 8.223223 26 6 0 0.192784 9.629637 2.811920 27 6 0 1.221346 9.171545 1.995038 28 6 0 1.317737 9.627878 0.693658 29 6 0 0.424139 10.533363 0.153403 30 6 0 -0.604211 11.000371 0.960201 31 6 0 -0.697877 10.542428 2.259062 32 1 0 4.029013 12.289436 4.959982 33 1 0 0.037381 12.824351 3.947008 34 1 0 0.991750 7.853977 5.328303 35 1 0 -2.085137 8.975127 4.125334 36 1 0 -2.727367 7.232220 8.982030 37 1 0 -1.127655 6.672348 10.482489 38 1 0 0.464420 5.577790 11.987982 39 1 0 3.110742 4.872458 8.683990 40 1 0 1.494958 5.956817 7.169192 41 1 0 1.937649 8.464620 2.381722 42 1 0 0.534638 10.864798 -0.868130 43 1 0 -1.328727 11.713613 0.596348 44 1 0 -0.907538 10.831521 5.209495 45 1 0 0.199181 9.921043 6.243318 46 1 0 -0.412162 6.452170 3.721668 47 1 0 -2.178108 6.518184 3.627617 48 1 0 -1.197722 7.387447 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647029 4.215468 4.784577 0.000000 5 N 5.382638 3.401844 5.619256 3.012849 0.000000 6 N 6.202059 4.665382 5.724470 3.113799 1.348681 7 N 7.487712 4.498615 5.767310 4.819136 2.185702 8 N 2.551100 5.225476 7.390690 2.793616 4.523577 9 N 9.328367 12.568287 13.214527 9.002491 10.430032 10 C 7.364449 5.126587 5.781939 4.237992 2.077032 11 C 6.297002 3.287805 5.641613 4.141753 1.342568 12 C 3.966863 2.903770 5.893347 2.414964 1.442451 13 C 3.993459 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789332 2.437354 3.822663 15 C 3.752960 3.991134 5.463722 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301203 17 C 1.711866 6.243506 9.474285 4.990797 5.951794 18 C 2.538383 6.275039 8.760630 4.097417 5.467157 19 C 8.171580 11.458460 12.308118 7.974154 9.425891 20 C 3.975438 7.546961 9.488412 4.770956 6.242645 21 C 4.688187 8.631982 10.857562 6.108097 7.267062 22 C 6.059614 9.846584 11.669336 6.984826 8.201155 23 C 6.749030 10.107782 11.256516 6.766957 8.246087 24 C 6.283989 9.205513 9.944316 5.592035 7.362103 25 C 4.971900 7.896516 8.988370 4.458805 6.311285 26 C 5.204130 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602978 29 C 7.740953 3.611719 2.347437 4.930927 4.929543 30 C 6.833870 2.344126 3.602732 4.781205 4.368308 31 C 5.531248 1.355772 4.055061 3.669369 3.334825 32 H 8.283955 6.171975 6.163873 4.913747 3.115238 33 H 6.208890 2.657521 5.894342 4.682801 2.125880 34 H 4.138699 4.753304 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090115 3.348669 4.011341 36 H 2.442361 7.132801 10.547819 6.047822 6.851444 37 H 4.410461 8.649401 11.383073 6.625191 7.512219 38 H 6.753028 10.705036 12.721824 8.011602 9.059321 39 H 7.106789 9.642577 9.787473 5.758528 7.679947 40 H 4.915187 7.283265 7.966884 3.581682 5.776608 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269946 2.557587 4.499282 5.745263 5.020505 44 H 3.696828 2.323811 6.411250 3.345481 2.051439 45 H 3.624999 3.890331 6.706614 2.569224 2.057736 46 H 4.223774 4.805381 5.409625 2.567399 5.213754 47 H 3.538310 4.576944 6.401318 3.903342 5.931480 48 H 4.648427 3.724842 4.678732 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688091 0.000000 9 N 9.807044 12.012273 7.606813 0.000000 10 C 1.318932 1.355930 6.152132 10.863060 0.000000 11 C 2.201369 1.318663 5.760548 11.720509 2.082952 12 C 2.440317 3.587320 3.289153 9.910046 3.468047 13 C 3.198277 4.419699 2.953873 9.960629 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133091 10.287461 6.726702 16 C 4.971822 6.463480 1.301537 8.865644 6.189142 17 C 6.463580 8.097483 2.300814 7.744381 7.716067 18 C 5.740941 7.617440 1.376349 6.843735 7.045206 19 C 8.882504 11.095700 6.465057 1.159414 9.992915 20 C 6.220580 8.289060 2.455744 5.377781 7.515908 21 C 7.229133 9.254645 3.729609 4.819514 8.482333 22 C 7.971928 10.079881 4.867802 3.501348 9.181068 23 C 7.830840 10.036740 5.070826 2.586422 9.011793 24 C 6.910995 9.155679 4.228669 3.501567 8.108649 25 C 6.047378 8.245395 2.849237 4.820622 7.316343 26 C 3.621231 4.165704 4.409945 11.310338 4.258516 27 C 4.000636 4.543399 5.167417 11.524356 4.469936 28 C 4.962924 4.962431 6.510106 12.848688 5.124484 29 C 5.550299 5.068311 7.178617 13.908599 5.572734 30 C 5.279985 4.722855 6.658382 13.739970 5.398625 31 C 4.366323 4.258638 5.336317 12.503011 4.761821 32 H 2.094531 2.144697 6.883069 10.891950 1.077440 33 H 3.224363 2.147002 6.088905 12.467752 3.140536 34 H 3.497415 5.417419 1.961284 8.143398 4.744704 35 H 5.063378 5.866717 3.314892 10.914406 6.005887 36 H 7.351166 8.954554 3.340556 7.705689 8.582065 37 H 7.624993 9.511964 4.075904 5.620153 8.858136 38 H 8.841544 10.899581 5.825723 3.483165 10.018526 39 H 7.088678 9.347331 4.861796 3.484090 8.221008 40 H 5.505037 7.690708 2.492031 5.631990 6.768351 41 H 3.954410 4.918964 4.919417 10.749334 4.542447 42 H 6.461657 5.754132 8.247091 14.916450 6.338509 43 H 6.035248 5.191593 7.413516 14.629784 6.057084 44 H 3.283771 3.899715 3.763618 10.633713 4.107086 45 H 2.618477 4.195365 2.695688 8.930850 3.814517 46 H 5.622648 7.074755 2.924635 9.531964 6.711149 47 H 6.651935 7.841406 3.442852 10.486373 7.718216 48 H 5.879851 6.795543 4.132811 11.228167 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439274 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054200 4.644521 4.772231 3.903888 4.682930 18 C 6.703042 4.263522 4.238388 3.656513 4.326014 19 C 10.730337 8.835923 8.881150 8.881423 9.192133 20 C 7.544417 5.242678 5.249810 4.912714 5.438195 21 C 8.531373 6.310007 6.508876 6.131035 6.725129 22 C 9.485462 7.381146 7.567843 7.321311 7.829418 23 C 9.563965 7.548599 7.585016 7.508316 7.869330 24 C 8.698291 6.686725 6.541364 6.558238 6.809072 25 C 7.652498 5.486560 5.287173 5.200073 5.508875 26 C 3.289671 2.527683 1.516853 2.516191 3.004263 27 C 4.022766 3.635859 2.525835 3.555050 3.567977 28 C 4.603272 4.771021 3.793505 4.696189 4.572092 29 C 4.614917 5.106161 4.334264 5.072574 5.081130 30 C 3.982033 4.384011 3.832055 4.406800 4.702409 31 C 3.266207 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702414 4.709088 5.898180 34 H 4.704735 2.636487 1.919518 2.479502 3.009348 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918813 5.584720 5.821975 4.936892 5.688606 37 H 8.707660 6.489556 6.815505 6.306822 7.009119 38 H 10.311802 8.253941 8.534814 8.253650 8.805284 39 H 9.001646 7.130932 6.869961 7.025349 7.144872 40 H 7.109969 4.979809 4.552363 4.566399 4.737607 41 H 4.531347 3.894747 2.722406 3.780364 3.654289 42 H 5.438301 6.153164 5.413616 6.115860 6.037381 43 H 4.437373 5.042177 4.676268 5.095394 5.453639 44 H 2.639224 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087350 2.157230 2.846470 4.213121 46 H 6.183688 4.175039 2.772092 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258216 6.734811 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426408 7.714701 32 H 7.059236 8.501419 7.732759 10.104705 8.038723 33 H 5.474127 7.182620 7.017608 11.440366 8.010752 34 H 2.470340 4.214161 3.203513 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721970 4.570559 2.155810 38 H 6.851477 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847958 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474605 8.684665 8.601620 13.555055 9.809000 44 H 3.044611 4.662555 4.599595 9.535380 5.744007 45 H 2.631776 3.929867 3.455212 7.854308 4.314532 46 H 2.745160 4.782387 4.140480 8.473146 5.014410 47 H 2.699091 4.526494 4.395807 9.382250 5.560883 48 H 3.427878 5.713611 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885033 6.674434 27 C 8.706658 9.618991 9.369389 8.139040 7.046756 28 C 10.083645 11.000475 10.732936 9.484244 8.412847 29 C 10.820408 11.833990 11.694232 10.505096 9.356406 30 C 10.279639 11.387076 11.407664 10.316498 9.085669 31 C 8.923652 10.050477 10.126484 9.084958 7.825984 32 H 8.966055 9.529734 9.243962 8.345827 7.705003 33 H 8.978203 10.028533 10.214700 9.380339 8.252589 34 H 5.149256 6.027635 5.844141 4.703368 3.517861 35 H 6.802474 8.064207 8.377841 7.511494 6.139663 36 H 2.909833 4.235136 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087107 8.705374 7.418606 6.423745 42 H 11.894968 12.899889 12.734366 11.525822 10.396847 43 H 10.990516 12.148165 12.253518 11.212313 9.951648 44 H 6.707977 7.877705 8.206622 7.445472 6.197644 45 H 5.310516 6.356017 6.568112 5.796634 4.630866 46 H 6.362730 7.338469 7.212650 6.061761 4.842052 47 H 6.749215 7.894678 8.044765 7.085180 5.784599 48 H 7.780700 8.868335 8.852766 7.736756 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138613 5.137620 5.712830 6.259561 6.255134 33 H 3.393931 4.307546 4.737197 4.448555 3.558028 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234995 8.256596 9.528859 9.938521 9.113534 37 H 8.326268 9.154268 10.513625 11.135776 10.472810 38 H 10.034508 10.646452 12.028845 12.830299 12.335247 39 H 8.101014 8.172762 9.469651 10.584639 10.536086 40 H 5.845603 6.097640 7.445846 8.444685 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176233 5.237015 4.263451 45 H 3.443755 4.433335 5.668848 6.124754 5.451763 46 H 3.360044 3.611730 4.716621 5.485257 5.324351 47 H 3.995952 4.611065 5.522612 5.912995 5.448143 48 H 2.664145 3.038879 3.795289 4.214913 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717560 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388313 5.246275 0.000000 35 H 2.804265 7.004578 4.399251 3.488745 0.000000 36 H 7.763673 9.348848 8.016683 5.250537 5.199777 37 H 9.098736 9.414934 9.050799 5.696820 6.828834 38 H 10.984100 10.351101 10.832925 7.057651 8.936630 39 H 9.377304 8.350030 9.752801 4.963891 8.038059 40 H 7.067229 7.169665 7.724637 2.690968 5.585011 41 H 3.358322 5.064627 5.006834 3.154354 4.414024 42 H 3.376736 6.943136 5.222324 6.904331 5.947165 43 H 2.129381 6.933849 3.785091 6.532442 4.530475 44 H 2.971967 5.153378 2.541282 3.533720 2.451192 45 H 4.130997 4.682291 3.705187 2.395450 3.255568 46 H 4.353282 7.438489 6.391991 2.552901 3.054031 47 H 4.500952 8.579679 6.691647 3.837274 2.508572 48 H 3.199573 7.595250 5.774951 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844815 10.138265 7.348357 5.422630 42 H 10.993724 12.213780 13.900972 11.566653 9.466205 43 H 9.610346 11.099125 13.062657 11.485653 9.182384 44 H 5.522569 6.719497 8.685151 7.983052 5.777122 45 H 4.826489 5.503189 7.206619 6.318407 4.272162 46 H 5.800005 6.802140 8.358521 6.287366 3.970881 47 H 5.429666 6.936605 8.818333 7.499817 5.133157 48 H 6.718199 8.072400 9.857020 7.990546 5.625152 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715571 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371501 6.436922 6.187932 4.651638 4.331921 47 H 4.720204 6.816436 6.074744 4.766714 4.906409 48 H 3.315796 5.104006 4.705294 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497545454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099024423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 0.000005714 0.000002216 2 9 0.000002883 0.000004304 0.000002015 3 9 -0.000002817 -0.000002393 -0.000001225 4 8 -0.000001052 -0.000001328 -0.000000626 5 7 0.000004941 -0.000001175 0.000000052 6 7 0.000004662 -0.000003660 -0.000000802 7 7 0.000007269 -0.000003012 -0.000000400 8 7 -0.000001434 0.000001240 0.000000251 9 7 -0.000003591 -0.000007524 -0.000003284 10 6 0.000006235 -0.000004984 -0.000000912 11 6 0.000006387 -0.000000905 0.000000327 12 6 0.000003126 0.000000591 0.000000630 13 6 0.000000258 0.000000647 0.000000357 14 6 -0.000001162 0.000003169 0.000001118 15 6 -0.000004056 0.000003403 0.000000828 16 6 -0.000000943 0.000003188 0.000001147 17 6 -0.000000352 0.000004104 0.000001521 18 6 -0.000001079 0.000001725 0.000000499 19 6 -0.000003544 -0.000005675 -0.000002963 20 6 -0.000001596 -0.000000255 -0.000000270 21 6 -0.000000885 -0.000000012 -0.000000028 22 6 -0.000001165 -0.000001954 -0.000000960 23 6 -0.000002522 -0.000004084 -0.000001812 24 6 -0.000003509 -0.000004271 -0.000001799 25 6 -0.000002820 -0.000002430 -0.000001262 26 6 0.000000273 0.000000786 0.000000345 27 6 -0.000001218 -0.000000866 -0.000000550 28 6 -0.000001281 -0.000000819 -0.000000428 29 6 -0.000000069 0.000001019 0.000000379 30 6 0.000001352 0.000002775 0.000001143 31 6 0.000001310 0.000002728 0.000001226 32 1 0.000006626 -0.000006688 -0.000001787 33 1 0.000006898 0.000000876 0.000001159 34 1 -0.000001342 -0.000001167 -0.000000639 35 1 -0.000000120 0.000004785 0.000001818 36 1 0.000000126 0.000004867 0.000001919 37 1 0.000000161 0.000001605 0.000000625 38 1 -0.000000801 -0.000001673 -0.000000769 39 1 -0.000004510 -0.000005849 -0.000002818 40 1 -0.000003549 -0.000002533 -0.000001427 41 1 -0.000002329 -0.000002244 -0.000001158 42 1 -0.000000192 0.000001051 0.000000375 43 1 0.000002423 0.000004155 0.000001907 44 1 0.000004042 0.000002365 0.000001397 45 1 0.000003144 0.000000060 0.000000424 46 1 -0.000005063 0.000001770 0.000000070 47 1 -0.000005012 0.000005061 0.000001345 48 1 -0.000004252 0.000003513 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000065 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= 0.00D+00 DEPred=-1.70D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00238 0.00302 0.00350 0.00698 Eigenvalues --- 0.00894 0.01144 0.01388 0.01694 0.01739 Eigenvalues --- 0.01805 0.01887 0.01970 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02242 0.02243 Eigenvalues --- 0.02253 0.02256 0.02273 0.02282 0.02295 Eigenvalues --- 0.02309 0.02315 0.02321 0.02332 0.02560 Eigenvalues --- 0.02602 0.02670 0.03901 0.04547 0.04730 Eigenvalues --- 0.04834 0.04979 0.05447 0.05459 0.05603 Eigenvalues --- 0.05696 0.05950 0.05995 0.06539 0.06913 Eigenvalues --- 0.07581 0.08440 0.08501 0.09628 0.12790 Eigenvalues --- 0.14794 0.15533 0.15880 0.15906 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16032 0.16093 0.16169 0.16602 0.17242 Eigenvalues --- 0.19167 0.19644 0.21111 0.22062 0.22198 Eigenvalues --- 0.22890 0.22969 0.23149 0.23692 0.24121 Eigenvalues --- 0.24317 0.24671 0.24974 0.25000 0.25049 Eigenvalues --- 0.25338 0.25811 0.26044 0.26563 0.26629 Eigenvalues --- 0.29558 0.30049 0.30479 0.31129 0.32522 Eigenvalues --- 0.33772 0.34731 0.34943 0.34987 0.35060 Eigenvalues --- 0.35078 0.35236 0.35445 0.35853 0.35950 Eigenvalues --- 0.35991 0.36009 0.36042 0.36085 0.36183 Eigenvalues --- 0.36440 0.36493 0.36738 0.37429 0.39017 Eigenvalues --- 0.39158 0.40584 0.41625 0.42512 0.42966 Eigenvalues --- 0.43246 0.43835 0.46078 0.46198 0.47004 Eigenvalues --- 0.47134 0.47412 0.47633 0.48053 0.48354 Eigenvalues --- 0.48841 0.49689 0.50817 0.52216 0.52965 Eigenvalues --- 0.53593 0.53755 0.54677 0.55784 0.60401 Eigenvalues --- 0.63729 0.68728 1.29095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.21919458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30598906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69665 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.811674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103238 6.707004 2 9 0 -1.697909 11.030877 3.033299 3 9 0 2.321206 9.169579 -0.074182 4 8 0 1.177298 8.315307 4.492422 5 7 0 1.079616 11.286705 4.980749 6 7 0 2.365449 11.070352 5.325374 7 7 0 2.158482 13.025131 4.211844 8 7 0 -0.480521 7.326299 6.511775 9 7 0 3.577071 4.014985 12.028540 10 6 0 2.968266 12.140143 4.843980 11 6 0 0.977166 12.448419 4.315608 12 6 0 0.046900 10.313824 5.240870 13 6 0 0.063478 9.133616 4.239535 14 6 0 -1.258142 8.319282 4.395901 15 6 0 -1.262529 7.089606 3.487113 16 6 0 -1.427916 7.895405 5.824344 17 6 0 -2.170515 7.374896 8.072320 18 6 0 -0.877204 7.027849 7.795483 19 6 0 2.820737 4.525128 11.313031 20 6 0 0.069098 6.385300 8.712482 21 6 0 -0.209369 6.270702 10.078586 22 6 0 0.686369 5.659790 10.934057 23 6 0 1.889809 5.153176 10.432530 24 6 0 2.181366 5.264828 9.070354 25 6 0 1.275700 5.875482 8.223198 26 6 0 0.192786 9.629640 2.811921 27 6 0 1.221363 9.171555 1.995052 28 6 0 1.317759 9.627876 0.693669 29 6 0 0.424150 10.533341 0.153397 30 6 0 -0.604214 11.000341 0.960180 31 6 0 -0.697884 10.542410 2.259045 32 1 0 4.028969 12.289497 4.960073 33 1 0 0.037369 12.824336 3.946934 34 1 0 0.991752 7.854004 5.328321 35 1 0 -2.085138 8.975111 4.125324 36 1 0 -2.727337 7.232285 8.982056 37 1 0 -1.127576 6.672472 10.482515 38 1 0 0.464490 5.577878 11.987993 39 1 0 3.110668 4.872298 8.683940 40 1 0 1.494892 5.956694 7.169157 41 1 0 1.937673 8.464646 2.381750 42 1 0 0.534654 10.864768 -0.868140 43 1 0 -1.328739 11.713567 0.596313 44 1 0 -0.907572 10.831536 5.209466 45 1 0 0.199135 9.921075 6.243318 46 1 0 -0.412124 6.452174 3.721689 47 1 0 -2.178071 6.518162 3.627627 48 1 0 -1.197690 7.387430 2.442140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849578 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647014 4.215469 4.784577 0.000000 5 N 5.382591 3.401861 5.619261 3.012840 0.000000 6 N 6.201997 4.665409 5.724517 3.113805 1.348681 7 N 7.487669 4.498641 5.767302 4.819116 2.185702 8 N 2.551100 5.225488 7.390682 2.793615 4.523591 9 N 9.328366 12.568314 13.214496 9.002486 10.430079 10 C 7.364392 5.126619 5.781976 4.237986 2.077032 11 C 6.296966 3.287821 5.641586 4.141730 1.342568 12 C 3.966819 2.903772 5.893348 2.414963 1.442450 13 C 3.993441 2.856062 4.868962 1.405054 2.493536 14 C 2.844652 3.066403 5.789333 2.437356 3.822664 15 C 3.752987 3.991130 5.463723 2.909596 5.033113 16 C 1.731159 4.206426 7.104368 2.955922 4.301196 17 C 1.711866 6.243500 9.474278 4.990782 5.951757 18 C 2.538383 6.275045 8.760620 4.097406 5.467150 19 C 8.171578 11.458486 12.308089 7.974149 9.425933 20 C 3.975438 7.546974 9.488396 4.770948 6.242655 21 C 4.688190 8.631981 10.857532 6.108068 7.267029 22 C 6.059616 9.846590 11.669303 6.984801 8.201139 23 C 6.749029 10.107805 11.256491 6.766951 8.246120 24 C 6.283986 9.205549 9.944304 5.592052 7.362182 25 C 4.971896 7.896550 8.988363 4.458825 6.311359 26 C 5.204119 2.363727 3.615442 2.349642 2.869868 27 C 6.352218 3.613472 2.343371 2.640447 3.661739 28 C 7.503064 4.066514 1.344075 4.021578 4.602986 29 C 7.740949 3.611719 2.347437 4.930928 4.929556 30 C 6.833862 2.344126 3.602732 4.781206 4.368325 31 C 5.531237 1.355772 4.055061 3.669369 3.334840 32 H 8.283893 6.172011 6.163933 4.913747 3.115238 33 H 6.208868 2.657520 5.894280 4.682770 2.125879 34 H 4.138682 4.753307 5.717099 0.972602 3.451371 35 H 2.844897 2.359797 6.090118 3.348670 4.011344 36 H 2.442362 7.132793 10.547813 6.047804 6.851400 37 H 4.410466 8.649381 11.383035 6.625146 7.512141 38 H 6.753032 10.705033 12.721784 8.011567 9.059280 39 H 7.106784 9.642627 9.787470 5.758563 7.680065 40 H 4.915179 7.283312 7.966893 3.581736 5.776729 41 H 6.501267 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970625 5.889356 43 H 7.269937 2.557587 4.499282 5.745264 5.020524 44 H 3.696793 2.323805 6.411243 3.345481 2.051440 45 H 3.624936 3.890329 6.706619 2.569228 2.057735 46 H 4.223800 4.805376 5.409623 2.567403 5.213752 47 H 3.538354 4.576940 6.401320 3.903345 5.931481 48 H 4.648451 3.724835 4.678735 3.271878 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688101 0.000000 9 N 9.807072 12.012321 7.606810 0.000000 10 C 1.318932 1.355931 6.152135 10.863091 0.000000 11 C 2.201369 1.318663 5.760565 11.720565 2.082952 12 C 2.440317 3.587320 3.289175 9.910093 3.468046 13 C 3.198290 4.419694 2.953879 9.960638 4.224021 14 C 4.643567 5.818265 2.463256 10.008169 5.715092 15 C 5.691025 6.889049 3.133072 10.287420 6.726710 16 C 4.971808 6.463474 1.301537 8.865641 6.189130 17 C 6.463519 8.097447 2.300814 7.744380 7.716011 18 C 5.740912 7.617431 1.376349 6.843733 7.045180 19 C 8.882526 11.095742 6.465054 1.159414 9.992940 20 C 6.220566 8.289067 2.455743 5.377780 7.515897 21 C 7.229063 9.254604 3.729605 4.819514 8.482265 22 C 7.971876 10.079856 4.867798 3.501348 9.181017 23 C 7.830852 10.036772 5.070824 2.586422 9.011808 24 C 6.911069 9.155761 4.228668 3.501566 8.108725 25 C 6.047447 8.245468 2.849237 4.820621 7.316411 26 C 3.621265 4.165706 4.409947 11.310340 4.258541 27 C 4.000676 4.543391 5.167413 11.524342 4.469963 28 C 4.962971 4.962430 6.510101 12.848671 5.124523 29 C 5.550349 5.068325 7.178615 13.908591 5.572782 30 C 5.280030 4.722879 6.658385 13.739976 5.398672 31 C 4.366361 4.258656 5.336322 12.503022 4.761858 32 H 2.094531 2.144697 6.883067 10.891969 1.077440 33 H 3.224362 2.147002 6.088926 12.467819 3.140536 34 H 3.497420 5.417410 1.961281 8.143395 4.744701 35 H 5.063386 5.866725 3.314894 10.914407 6.005896 36 H 7.351092 8.954509 3.340556 7.705689 8.581996 37 H 7.624872 9.511875 4.075898 5.620154 8.858015 38 H 8.841460 10.899527 5.825718 3.483165 10.018441 39 H 7.088807 9.347458 4.861796 3.484088 8.221140 40 H 5.505171 7.690829 2.492033 5.631990 6.768480 41 H 3.954443 4.918945 4.919410 10.749310 4.542463 42 H 6.461709 5.754148 8.247089 14.916440 6.338561 43 H 6.035293 5.191625 7.413520 14.629797 6.057135 44 H 3.283768 3.899718 3.763650 10.633775 4.107086 45 H 2.618468 4.195365 2.695712 8.930910 3.814511 46 H 5.622658 7.074746 2.924612 9.531912 6.711152 47 H 6.651944 7.841406 3.442829 10.486320 7.718223 48 H 5.879874 6.795544 4.132796 11.228126 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892105 2.503806 1.499649 2.477764 17 C 7.054178 4.644495 4.772218 3.903889 4.682943 18 C 6.703044 4.263525 4.238384 3.656511 4.326007 19 C 10.730388 8.835967 8.881158 8.881416 9.192095 20 C 7.544435 5.242698 5.249812 4.912710 5.438176 21 C 8.531353 6.309992 6.508858 6.131029 6.725123 22 C 9.485458 7.381146 7.567831 7.321305 7.829403 23 C 9.564007 7.548638 7.585023 7.508310 7.869296 24 C 8.698373 6.686797 6.541390 6.558233 6.809025 25 C 7.652574 5.486630 5.287200 5.200069 5.508830 26 C 3.289657 2.527683 1.516853 2.516192 3.004263 27 C 4.022741 3.635860 2.525835 3.555051 3.567979 28 C 4.603250 4.771022 3.793505 4.696190 4.572092 29 C 4.614905 5.106162 4.334264 5.072574 5.081128 30 C 3.982033 4.384012 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546904 3.134062 3.707941 32 H 3.123155 4.454101 5.118973 6.635846 7.563625 33 H 1.077243 2.824364 3.702392 4.709080 5.898160 34 H 4.704727 2.636495 1.919519 2.479499 3.009341 35 H 4.634413 2.753575 2.157479 1.089607 2.153863 36 H 7.918784 5.584689 5.821960 4.936894 5.688622 37 H 8.707597 6.489505 6.815470 6.306814 7.009127 38 H 10.311774 8.253923 8.534793 8.253643 8.805276 39 H 9.001765 7.131031 6.870002 7.025346 7.144811 40 H 7.110083 4.979915 4.552413 4.566396 4.737543 41 H 4.531316 3.894746 2.722406 3.780366 3.654293 42 H 5.438291 6.153165 5.413616 6.115860 6.037378 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639229 1.086291 2.183262 2.663870 4.134553 45 H 3.272440 1.087350 2.157230 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686160 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715925 6.598180 5.684322 0.000000 20 C 3.586475 2.530805 1.466030 4.218366 0.000000 21 C 4.714137 3.015036 2.496365 3.708427 1.398899 22 C 5.964674 4.392369 3.763906 2.446754 2.417185 23 C 6.305751 5.195466 4.257320 1.427008 2.791359 24 C 5.521180 4.938353 3.753450 2.446538 2.417686 25 C 4.140547 3.761304 2.479089 3.709132 1.398285 26 C 3.835223 6.192000 5.722769 10.258217 6.734809 27 C 4.828117 7.187907 6.530272 10.534325 7.363069 28 C 6.071574 8.466904 7.874882 11.877198 8.739269 29 C 6.522922 8.911645 8.507848 12.898825 9.517891 30 C 5.829169 8.135090 7.910536 12.682279 9.047107 31 C 4.500105 6.782032 6.560217 11.426419 7.714705 32 H 7.059222 8.501353 7.732725 10.104718 8.038700 33 H 5.474129 7.182615 7.017623 11.440427 8.010783 34 H 2.470333 4.214144 3.203500 7.088254 3.802753 35 H 2.117634 4.259901 4.326777 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718485 2.721970 4.570560 2.155809 38 H 6.851474 5.050250 4.634620 2.667538 3.396652 39 H 6.157532 5.876051 4.619402 2.667716 3.397226 40 H 3.756318 4.032643 2.677031 4.580277 2.144398 41 H 4.847956 7.102630 6.268685 9.801396 6.920507 42 H 7.580115 9.971407 9.579856 13.921139 10.586344 43 H 6.474605 8.684661 8.601621 13.555067 9.809005 44 H 3.044618 4.662544 4.599613 9.535438 5.744042 45 H 2.631763 3.929824 3.455211 7.854364 4.314555 46 H 2.745161 4.782400 4.140471 8.473097 5.014385 47 H 2.699092 4.526517 4.395800 9.382201 5.560860 48 H 3.427879 5.713622 5.374969 10.150529 6.475045 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015523 9.053862 8.999572 7.885050 6.674453 27 C 8.706633 9.618966 9.369377 8.139043 7.046762 28 C 10.083621 11.000450 10.732921 9.484243 8.412850 29 C 10.820389 11.833972 11.694226 10.505102 9.356414 30 C 10.279627 11.387067 11.407669 10.316516 9.085686 31 C 8.923641 10.050471 10.126493 9.084982 7.826007 32 H 8.965968 9.529663 9.243964 8.345899 7.705068 33 H 8.978205 10.028549 10.214753 9.380423 8.252664 34 H 5.149229 6.027612 5.844136 4.703385 3.517881 35 H 6.802474 8.064207 8.377842 7.511496 6.139666 36 H 2.909842 4.235142 5.267315 5.289050 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136464 1.079650 41 H 8.286402 9.087074 8.705353 7.418601 6.423744 42 H 11.894949 12.899870 12.734357 11.525825 10.396853 43 H 10.990508 12.148161 12.253528 11.212335 9.951669 44 H 6.707982 7.877724 8.206675 7.445552 6.197720 45 H 5.310497 6.356019 6.568161 5.796725 4.630955 46 H 6.362719 7.338447 7.212606 6.061700 4.841995 47 H 6.749215 7.894665 8.044722 7.085112 5.784535 48 H 7.780693 8.868319 8.852733 7.736710 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138648 5.137662 5.712889 6.259628 6.255195 33 H 3.393891 4.307492 4.737139 4.448503 3.557989 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938222 4.876686 4.949830 4.038915 36 H 7.234984 8.256587 9.528852 9.938515 9.113529 37 H 8.326236 9.154231 10.513590 11.135746 10.472785 38 H 10.034485 10.646419 12.028812 12.830274 12.335230 39 H 8.101045 8.172778 9.469661 10.584656 10.536115 40 H 5.845641 6.097664 7.445865 8.444707 8.270189 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611729 4.716618 5.485252 5.324345 47 H 3.995952 4.611067 5.522613 5.912994 5.448140 48 H 2.664145 3.038882 3.795291 4.214910 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932022 4.152755 0.000000 34 H 4.416204 5.388311 5.246263 0.000000 35 H 2.804265 7.004589 4.399249 3.488743 0.000000 36 H 7.763665 9.348766 8.016676 5.250518 5.199780 37 H 9.098710 9.414791 9.050765 5.696778 6.828832 38 H 10.984086 10.350991 10.832923 7.057620 8.936630 39 H 9.377341 8.350168 9.752912 4.963925 8.038062 40 H 7.067267 7.169798 7.724740 2.691025 5.585013 41 H 3.358322 5.064657 5.006781 3.154351 4.414027 42 H 3.376736 6.943209 5.222273 6.904329 5.947167 43 H 2.129381 6.933912 3.785065 6.532443 4.530475 44 H 2.971960 5.153377 2.541290 3.533731 2.451191 45 H 4.130997 4.682283 3.705195 2.395464 3.255556 46 H 4.353277 7.438498 6.391966 2.552893 3.054031 47 H 4.500949 8.579690 6.691634 3.837266 2.508573 48 H 3.199568 7.595276 5.774922 3.652587 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686201 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768748 4.285792 4.942309 2.466012 0.000000 41 H 8.175884 8.844774 10.138225 7.348365 5.422651 42 H 10.993720 12.213751 13.900945 11.566666 9.466223 43 H 9.610341 11.099103 13.062647 11.485687 9.182416 44 H 5.522553 6.719469 8.685155 7.983153 5.777223 45 H 4.826440 5.503124 7.206599 6.318529 4.272293 46 H 5.800022 6.802145 8.358507 6.287289 3.970799 47 H 5.429695 6.936631 8.818333 7.499729 5.133063 48 H 6.718214 8.072405 9.857010 7.990488 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371502 6.436917 6.187925 4.651640 4.331920 47 H 4.720207 6.816434 6.074740 4.766716 4.906401 48 H 3.315802 5.104003 4.705286 4.427655 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704137 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495904362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097383355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000007 0.000022 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3113. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2414 2146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000011 0.000005737 0.000002262 2 9 0.000002959 0.000004325 0.000001932 3 9 -0.000002545 -0.000002533 -0.000001442 4 8 -0.000001010 -0.000001387 -0.000000707 5 7 0.000004376 -0.000001460 0.000000167 6 7 0.000004451 -0.000003745 -0.000000938 7 7 0.000007889 -0.000003202 -0.000000142 8 7 -0.000001662 0.000001351 0.000000327 9 7 -0.000003732 -0.000007418 -0.000003358 10 6 0.000006284 -0.000004207 -0.000001339 11 6 0.000006547 -0.000001228 0.000000623 12 6 0.000003187 0.000000486 0.000000551 13 6 -0.000000005 0.000001122 0.000000173 14 6 -0.000001008 0.000003277 0.000001031 15 6 -0.000004103 0.000003424 0.000000863 16 6 -0.000000644 0.000002977 0.000001156 17 6 -0.000000162 0.000003905 0.000001474 18 6 -0.000001085 0.000001760 0.000000641 19 6 -0.000002836 -0.000006110 -0.000002435 20 6 -0.000001702 -0.000000190 -0.000000379 21 6 -0.000000823 -0.000000081 -0.000000174 22 6 -0.000001605 -0.000001803 -0.000000890 23 6 -0.000002862 -0.000003928 -0.000001805 24 6 -0.000003393 -0.000004176 -0.000002272 25 6 -0.000003039 -0.000002262 -0.000001309 26 6 0.000000000 0.000000951 0.000000380 27 6 -0.000001349 -0.000000870 -0.000000324 28 6 -0.000001688 -0.000000516 -0.000000382 29 6 -0.000000009 0.000001013 0.000000337 30 6 0.000001405 0.000002654 0.000001422 31 6 0.000001622 0.000002480 0.000001123 32 1 0.000006543 -0.000006740 -0.000001813 33 1 0.000006807 0.000000968 0.000001199 34 1 -0.000001320 -0.000001258 -0.000000560 35 1 -0.000000132 0.000004724 0.000001870 36 1 0.000000143 0.000004903 0.000001868 37 1 0.000000158 0.000001533 0.000000649 38 1 -0.000000781 -0.000001724 -0.000000752 39 1 -0.000004372 -0.000005860 -0.000002814 40 1 -0.000003480 -0.000002522 -0.000001375 41 1 -0.000002258 -0.000002319 -0.000001168 42 1 -0.000000199 0.000001040 0.000000415 43 1 0.000002417 0.000004179 0.000001891 44 1 0.000004148 0.000002323 0.000001420 45 1 0.000003187 0.000000120 0.000000360 46 1 -0.000005066 0.000001765 0.000000071 47 1 -0.000005014 0.000005031 0.000001329 48 1 -0.000004251 0.000003487 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007889 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000091 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= 8.19D-12 DEPred=-3.81D-11 R=-2.15D-01 Trust test=-2.15D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00235 0.00327 0.00401 0.00694 Eigenvalues --- 0.00891 0.01155 0.01396 0.01694 0.01745 Eigenvalues --- 0.01815 0.01899 0.01976 0.02113 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02240 0.02246 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02322 0.02333 0.02562 Eigenvalues --- 0.02612 0.02698 0.03906 0.04549 0.04724 Eigenvalues --- 0.04878 0.04995 0.05447 0.05464 0.05607 Eigenvalues --- 0.05698 0.05974 0.05996 0.06552 0.07083 Eigenvalues --- 0.07613 0.08449 0.08507 0.09627 0.12794 Eigenvalues --- 0.14817 0.15555 0.15887 0.15908 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16032 0.16093 0.16169 0.16587 0.17213 Eigenvalues --- 0.19154 0.19658 0.21118 0.22062 0.22233 Eigenvalues --- 0.22927 0.22975 0.23147 0.23707 0.24122 Eigenvalues --- 0.24322 0.24683 0.24967 0.25000 0.25062 Eigenvalues --- 0.25334 0.25824 0.26046 0.26559 0.26729 Eigenvalues --- 0.29576 0.30056 0.30513 0.31123 0.32499 Eigenvalues --- 0.33755 0.34742 0.34949 0.34983 0.35060 Eigenvalues --- 0.35093 0.35242 0.35441 0.35853 0.35950 Eigenvalues --- 0.35991 0.36010 0.36050 0.36084 0.36179 Eigenvalues --- 0.36433 0.36492 0.36746 0.37429 0.39001 Eigenvalues --- 0.39267 0.40672 0.41653 0.42555 0.42976 Eigenvalues --- 0.43255 0.43865 0.46067 0.46210 0.47041 Eigenvalues --- 0.47167 0.47417 0.47634 0.48058 0.48364 Eigenvalues --- 0.48847 0.49679 0.50801 0.52200 0.52912 Eigenvalues --- 0.53574 0.53789 0.54716 0.55834 0.60403 Eigenvalues --- 0.63774 0.68846 1.29131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.22353383D-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: 0.51264 0.48736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69665 0.00000 0.00000 -0.00000 0.00000 2.69665 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 -0.00000 0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21679 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90081 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 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A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 -0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 -0.00000 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 -0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 0.00000 -0.00001 -0.00000 -0.00001 1.24383 D6 -0.85097 -0.00000 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0.00000 0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.414838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103213 6.706995 2 9 0 -1.697899 11.030891 3.033313 3 9 0 2.321186 9.169574 -0.074195 4 8 0 1.177293 8.315291 4.492410 5 7 0 1.079633 11.286690 4.980748 6 7 0 2.365470 11.070324 5.325351 7 7 0 2.158502 13.025116 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577079 4.015028 12.028560 10 6 0 2.968288 12.140116 4.843959 11 6 0 0.977182 12.448412 4.315620 12 6 0 0.046914 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258147 8.319285 4.395901 15 6 0 -1.262546 7.089613 3.487108 16 6 0 -1.427919 7.895401 5.824343 17 6 0 -2.170527 7.374871 8.072311 18 6 0 -0.877210 7.027841 7.795480 19 6 0 2.820744 4.525161 11.313046 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209394 6.270667 10.078580 22 6 0 0.686347 5.659765 10.934054 23 6 0 1.889812 5.153198 10.432540 24 6 0 2.181390 5.264885 9.070372 25 6 0 1.275721 5.875529 8.223211 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221352 9.171549 1.995044 28 6 0 1.317746 9.627876 0.693663 29 6 0 0.424143 10.533351 0.153399 30 6 0 -0.604214 11.000355 0.960189 31 6 0 -0.697882 10.542420 2.259052 32 1 0 4.028994 12.289461 4.960038 33 1 0 0.037383 12.824341 3.946965 34 1 0 0.991750 7.853991 5.328311 35 1 0 -2.085139 8.975120 4.125330 36 1 0 -2.727353 7.232251 8.982043 37 1 0 -1.127620 6.672399 10.482500 38 1 0 0.464451 5.577825 11.987985 39 1 0 3.110712 4.872392 8.683966 40 1 0 1.494931 5.956768 7.169176 41 1 0 1.937659 8.464632 2.381736 42 1 0 0.534644 10.864781 -0.868136 43 1 0 -1.328734 11.713590 0.596329 44 1 0 -0.907555 10.831531 5.209479 45 1 0 0.199156 9.921060 6.243318 46 1 0 -0.412145 6.452173 3.721678 47 1 0 -2.178091 6.518174 3.627622 48 1 0 -1.197709 7.387439 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647022 4.215469 4.784576 0.000000 5 N 5.382616 3.401855 5.619260 3.012843 0.000000 6 N 6.202027 4.665400 5.724501 3.113802 1.348681 7 N 7.487693 4.498633 5.767305 4.819122 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523582 9 N 9.328367 12.568301 13.214510 9.002488 10.430051 10 C 7.364421 5.126609 5.781964 4.237987 2.077032 11 C 6.296988 3.287816 5.641596 4.141738 1.342568 12 C 3.966842 2.903772 5.893348 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789333 2.437355 3.822664 15 C 3.752973 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206427 7.104369 2.955924 4.301199 17 C 1.711866 6.243505 9.474281 4.990790 5.951776 18 C 2.538383 6.275043 8.760624 4.097412 5.467152 19 C 8.171579 11.458473 12.308102 7.974151 9.425908 20 C 3.975438 7.546969 9.488403 4.770952 6.242648 21 C 4.688189 8.631985 10.857547 6.108084 7.267047 22 C 6.059615 9.846590 11.669319 6.984814 8.201147 23 C 6.749029 10.107794 11.256502 6.766954 8.246100 24 C 6.283988 9.205530 9.944307 5.592041 7.362135 25 C 4.971898 7.896532 8.988364 4.458812 6.311314 26 C 5.204125 2.363726 3.615442 2.349641 2.869866 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344075 4.021578 4.602984 29 C 7.740952 3.611719 2.347437 4.930927 4.929552 30 C 6.833867 2.344125 3.602732 4.781205 4.368320 31 C 5.531244 1.355772 4.055061 3.669369 3.334835 32 H 8.283923 6.171999 6.163911 4.913746 3.115238 33 H 6.208885 2.657523 5.894303 4.682781 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132799 10.547816 6.047813 6.851422 37 H 4.410463 8.649396 11.383056 6.625172 7.512186 38 H 6.753030 10.705038 12.721805 8.011587 9.059303 39 H 7.106787 9.642599 9.787467 5.758542 7.679995 40 H 4.915183 7.283285 7.966884 3.581704 5.776657 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889352 43 H 7.269943 2.557587 4.499282 5.745264 5.020518 44 H 3.696814 2.323808 6.411246 3.345481 2.051440 45 H 3.624967 3.890330 6.706617 2.569227 2.057735 46 H 4.223786 4.805379 5.409623 2.567401 5.213752 47 H 3.538330 4.576942 6.401318 3.903344 5.931481 48 H 4.648438 3.724838 4.678733 3.271875 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807049 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863065 0.000000 11 C 2.201369 1.318663 5.760556 11.720532 2.082952 12 C 2.440317 3.587320 3.289164 9.910069 3.468047 13 C 3.198286 4.419696 2.953876 9.960634 4.224018 14 C 4.643565 5.818266 2.463258 10.008173 5.715090 15 C 5.691020 6.889050 3.133082 10.287441 6.726707 16 C 4.971814 6.463477 1.301537 8.865643 6.189135 17 C 6.463546 8.097466 2.300814 7.744381 7.716037 18 C 5.740922 7.617434 1.376349 6.843734 7.045189 19 C 8.882506 11.095713 6.465056 1.159414 9.992917 20 C 6.220567 8.289060 2.455743 5.377780 7.515897 21 C 7.229095 9.254626 3.729607 4.819514 8.482297 22 C 7.971898 10.079868 4.867801 3.501348 9.181038 23 C 7.830837 10.036750 5.070825 2.586422 9.011791 24 C 6.911020 9.155708 4.228668 3.501567 8.108673 25 C 6.047400 8.245421 2.849237 4.820621 7.316364 26 C 3.621253 4.165706 4.409946 11.310339 4.258533 27 C 4.000662 4.543394 5.167415 11.524348 4.469954 28 C 4.962955 4.962431 6.510103 12.848679 5.124510 29 C 5.550332 5.068321 7.178616 13.908594 5.572766 30 C 5.280015 4.722872 6.658384 13.739973 5.398657 31 C 4.366348 4.258651 5.336320 12.503016 4.761846 32 H 2.094531 2.144697 6.883063 10.891945 1.077440 33 H 3.224362 2.147002 6.088916 12.467784 3.140536 34 H 3.497416 5.417411 1.961282 8.143396 4.744699 35 H 5.063384 5.866723 3.314893 10.914406 6.005893 36 H 7.351125 8.954533 3.340556 7.705690 8.582028 37 H 7.624934 9.511926 4.075902 5.620153 8.858078 38 H 8.841500 10.899556 5.825721 3.483165 10.018482 39 H 7.088727 9.347378 4.861795 3.484089 8.221055 40 H 5.505088 7.690753 2.492031 5.631990 6.768398 41 H 3.954431 4.918951 4.919413 10.749321 4.542457 42 H 6.461692 5.754144 8.247090 14.916444 6.338544 43 H 6.035278 5.191615 7.413518 14.629790 6.057118 44 H 3.283769 3.899717 3.763636 10.633745 4.107086 45 H 2.618471 4.195365 2.695699 8.930879 3.814513 46 H 5.622654 7.074749 2.924624 9.531939 6.711150 47 H 6.651940 7.841406 3.442841 10.486347 7.718221 48 H 5.879865 6.795544 4.132804 11.228147 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644509 4.772225 3.903889 4.682936 18 C 6.703043 4.263524 4.238386 3.656512 4.326011 19 C 10.730358 8.835944 8.881154 8.881420 9.192115 20 C 7.544425 5.242688 5.249811 4.912712 5.438186 21 C 8.531366 6.310003 6.508869 6.131033 6.725125 22 C 9.485462 7.381149 7.567839 7.321308 7.829410 23 C 9.563982 7.548618 7.585019 7.508313 7.869314 24 C 8.698324 6.686757 6.541375 6.558235 6.809050 25 C 7.652528 5.486591 5.287185 5.200071 5.508855 26 C 3.289662 2.527684 1.516853 2.516192 3.004263 27 C 4.022750 3.635860 2.525835 3.555050 3.567978 28 C 4.603258 4.771021 3.793505 4.696190 4.572091 29 C 4.614911 5.106162 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406800 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702401 4.709084 5.898169 34 H 4.704728 2.636491 1.919519 2.479500 3.009344 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918802 5.584706 5.821968 4.936893 5.688613 37 H 8.707637 6.489537 6.815491 6.306819 7.009122 38 H 10.311792 8.253936 8.534806 8.253648 8.805279 39 H 9.001693 7.130975 6.869978 7.025347 7.144843 40 H 7.110014 4.979855 4.552383 4.566397 4.737578 41 H 4.531327 3.894747 2.722406 3.780365 3.654290 42 H 5.438296 6.153165 5.413616 6.115860 6.037379 43 H 4.437380 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015033 2.496365 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427008 2.791360 24 C 5.521181 4.938355 3.753451 2.446538 2.417687 25 C 4.140547 3.761306 2.479090 3.709132 1.398285 26 C 3.835224 6.192005 5.722771 10.258216 6.734810 27 C 4.828118 7.187911 6.530276 10.534331 7.363074 28 C 6.071575 8.466908 7.874885 11.877205 8.739273 29 C 6.522922 8.911648 8.507851 12.898828 9.517893 30 C 5.829170 8.135094 7.910537 12.682276 9.047106 31 C 4.500106 6.782037 6.560218 11.426413 7.714704 32 H 7.059227 8.501382 7.732737 10.104698 8.038704 33 H 5.474131 7.182623 7.017618 11.440395 8.010768 34 H 2.470336 4.214153 3.203507 7.088256 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718480 2.721971 4.570559 2.155810 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876054 4.619403 2.667716 3.397226 40 H 3.756319 4.032648 2.677033 4.580276 2.144399 41 H 4.847957 7.102634 6.268691 9.801406 6.920514 42 H 7.580115 9.971410 9.579859 13.921143 10.586347 43 H 6.474606 8.684664 8.601621 13.555061 9.809003 44 H 3.044617 4.662553 4.599606 9.535409 5.744027 45 H 2.631768 3.929846 3.455211 7.854335 4.314543 46 H 2.745160 4.782393 4.140476 8.473122 5.014398 47 H 2.699091 4.526504 4.395804 9.382227 5.560872 48 H 3.427878 5.713616 5.374972 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015534 9.053870 8.999571 7.885039 6.674441 27 C 8.706647 9.618979 9.369382 8.139039 7.046756 28 C 10.083634 11.000463 10.732928 9.484241 8.412846 29 C 10.820400 11.833982 11.694229 10.505097 9.356408 30 C 10.279635 11.387074 11.407667 10.316505 9.085675 31 C 8.923649 10.050476 10.126489 9.084968 7.825993 32 H 8.966007 9.529692 9.243951 8.345846 7.705020 33 H 8.978210 10.028546 10.214726 9.380375 8.252621 34 H 5.149244 6.027624 5.844138 4.703374 3.517869 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286419 9.087091 8.705363 7.418601 6.423742 42 H 11.894960 12.899880 12.734361 11.525821 10.396848 43 H 10.990515 12.148165 12.253523 11.212322 9.951657 44 H 6.707984 7.877718 8.206650 7.445510 6.197680 45 H 5.310510 6.356020 6.568136 5.796676 4.630906 46 H 6.362724 7.338458 7.212629 6.061732 4.842026 47 H 6.749213 7.894671 8.044744 7.085149 5.784570 48 H 7.780696 8.868327 8.852751 7.736735 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138636 5.137646 5.712868 6.259605 6.255174 33 H 3.393906 4.307512 4.737161 4.448524 3.558005 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234990 8.256591 9.528856 9.938518 9.113532 37 H 8.326256 9.154252 10.513610 11.135765 10.472802 38 H 10.034499 10.646437 12.028830 12.830289 12.335241 39 H 8.101026 8.172766 9.469651 10.584644 10.536097 40 H 5.845618 6.097647 7.445851 8.444692 8.270170 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360043 3.611729 4.716618 5.485254 5.324347 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717590 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416204 5.388309 5.246267 0.000000 35 H 2.804266 7.004586 4.399252 3.488744 0.000000 36 H 7.763670 9.348803 8.016686 5.250527 5.199778 37 H 9.098727 9.414863 9.050793 5.696802 6.828834 38 H 10.984096 10.351042 10.832931 7.057637 8.936631 39 H 9.377319 8.350077 9.752847 4.963905 8.038059 40 H 7.067245 7.169712 7.724678 2.690991 5.585011 41 H 3.358322 5.064646 5.006800 3.154352 4.414026 42 H 3.376736 6.943184 5.222293 6.904330 5.947167 43 H 2.129381 6.933891 3.785076 6.532442 4.530476 44 H 2.971963 5.153377 2.541288 3.533726 2.451192 45 H 4.130997 4.682285 3.705193 2.395457 3.255561 46 H 4.353279 7.438493 6.391976 2.552897 3.054031 47 H 4.500951 8.579685 6.691640 3.837270 2.508572 48 H 3.199570 7.595266 5.774934 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263614 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844796 10.138246 7.348357 5.422636 42 H 10.993723 12.213769 13.900961 11.566655 9.466210 43 H 9.610345 11.099118 13.062655 11.485667 9.182396 44 H 5.522565 6.719491 8.685158 7.983098 5.777168 45 H 4.826465 5.503163 7.206613 6.318462 4.272219 46 H 5.800013 6.802141 8.358513 6.287331 3.970844 47 H 5.429679 6.936615 8.818331 7.499777 5.133115 48 H 6.718206 8.072402 9.857015 7.990519 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436918 6.187927 4.651640 4.331920 47 H 4.720205 6.816434 6.074742 4.766716 4.906404 48 H 3.315799 5.104003 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496180279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097659292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000000 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000193 0.000005702 0.000002193 2 9 0.000002891 0.000004305 0.000002013 3 9 -0.000002758 -0.000002423 -0.000001265 4 8 -0.000001076 -0.000001353 -0.000000630 5 7 0.000004880 -0.000001256 0.000000070 6 7 0.000004611 -0.000003658 -0.000000875 7 7 0.000007443 -0.000003002 -0.000000345 8 7 -0.000001482 0.000001280 0.000000221 9 7 -0.000003742 -0.000007413 -0.000003422 10 6 0.000006281 -0.000004901 -0.000000975 11 6 0.000006246 -0.000000993 0.000000412 12 6 0.000003125 0.000000585 0.000000602 13 6 0.000000300 0.000000786 0.000000371 14 6 -0.000001164 0.000003156 0.000001143 15 6 -0.000004066 0.000003387 0.000000819 16 6 -0.000000963 0.000003208 0.000001065 17 6 -0.000000261 0.000004059 0.000001515 18 6 -0.000001131 0.000001681 0.000000687 19 6 -0.000002819 -0.000006166 -0.000002295 20 6 -0.000001604 -0.000000242 -0.000000316 21 6 -0.000000869 -0.000000004 -0.000000155 22 6 -0.000001573 -0.000001773 -0.000000833 23 6 -0.000002842 -0.000003893 -0.000002003 24 6 -0.000003442 -0.000004209 -0.000002292 25 6 -0.000002960 -0.000002358 -0.000001264 26 6 0.000000174 0.000000844 0.000000356 27 6 -0.000001253 -0.000000859 -0.000000508 28 6 -0.000001385 -0.000000737 -0.000000433 29 6 -0.000000026 0.000001000 0.000000361 30 6 0.000001371 0.000002749 0.000001193 31 6 0.000001430 0.000002624 0.000001240 32 1 0.000006615 -0.000006692 -0.000001789 33 1 0.000006884 0.000000895 0.000001161 34 1 -0.000001318 -0.000001154 -0.000000664 35 1 -0.000000122 0.000004766 0.000001831 36 1 0.000000134 0.000004877 0.000001905 37 1 0.000000183 0.000001600 0.000000639 38 1 -0.000000757 -0.000001693 -0.000000712 39 1 -0.000004425 -0.000005906 -0.000002794 40 1 -0.000003528 -0.000002558 -0.000001396 41 1 -0.000002311 -0.000002257 -0.000001159 42 1 -0.000000198 0.000001051 0.000000391 43 1 0.000002404 0.000004171 0.000001900 44 1 0.000004092 0.000002349 0.000001401 45 1 0.000003145 0.000000084 0.000000388 46 1 -0.000005072 0.000001776 0.000000065 47 1 -0.000005002 0.000005061 0.000001339 48 1 -0.000004254 0.000003505 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 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= -5.46D-12 DEPred=-3.41D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00221 0.00244 0.00322 0.00380 0.00701 Eigenvalues --- 0.00893 0.01137 0.01383 0.01695 0.01745 Eigenvalues --- 0.01811 0.01892 0.01971 0.02114 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02319 0.02330 0.02551 Eigenvalues --- 0.02605 0.02690 0.03890 0.04549 0.04732 Eigenvalues --- 0.04890 0.04986 0.05444 0.05454 0.05598 Eigenvalues --- 0.05697 0.05848 0.05966 0.06550 0.07047 Eigenvalues --- 0.07625 0.08430 0.08509 0.09627 0.12791 Eigenvalues --- 0.14794 0.15545 0.15886 0.15908 0.15988 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17249 Eigenvalues --- 0.19174 0.19598 0.21019 0.22062 0.22235 Eigenvalues --- 0.22928 0.22982 0.23166 0.23709 0.24122 Eigenvalues --- 0.24309 0.24675 0.24970 0.25000 0.25050 Eigenvalues --- 0.25332 0.25825 0.26049 0.26558 0.26690 Eigenvalues --- 0.29581 0.30056 0.30489 0.31127 0.32451 Eigenvalues --- 0.33755 0.34737 0.34950 0.34984 0.35060 Eigenvalues --- 0.35090 0.35238 0.35443 0.35853 0.35950 Eigenvalues --- 0.35991 0.36011 0.36048 0.36085 0.36178 Eigenvalues --- 0.36431 0.36493 0.36746 0.37369 0.39003 Eigenvalues --- 0.39257 0.40575 0.41631 0.42560 0.42975 Eigenvalues --- 0.43274 0.43825 0.46049 0.46205 0.46992 Eigenvalues --- 0.47163 0.47432 0.47636 0.48054 0.48352 Eigenvalues --- 0.48846 0.49676 0.50800 0.52201 0.52895 Eigenvalues --- 0.53534 0.53770 0.54699 0.55833 0.60403 Eigenvalues --- 0.63761 0.68831 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.39156537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20744272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69665 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.879415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103247 6.707003 2 9 0 -1.697913 11.030868 3.033299 3 9 0 2.321217 9.169597 -0.074178 4 8 0 1.177300 8.315304 4.492419 5 7 0 1.079609 11.286702 4.980752 6 7 0 2.365443 11.070350 5.325369 7 7 0 2.158468 13.025137 4.211856 8 7 0 -0.480522 7.326290 6.511769 9 7 0 3.577068 4.014982 12.028541 10 6 0 2.968256 12.140147 4.843981 11 6 0 0.977153 12.448421 4.315619 12 6 0 0.046896 10.313817 5.240870 13 6 0 0.063478 9.133612 4.239533 14 6 0 -1.258141 8.319274 4.395895 15 6 0 -1.262521 7.089598 3.487108 16 6 0 -1.427915 7.895398 5.824339 17 6 0 -2.170510 7.374906 8.072320 18 6 0 -0.877202 7.027850 7.795480 19 6 0 2.820735 4.525125 11.313031 20 6 0 0.069098 6.385301 8.712480 21 6 0 -0.209354 6.270734 10.078590 22 6 0 0.686383 5.659821 10.934061 23 6 0 1.889808 5.153175 10.432529 24 6 0 2.181350 5.264795 9.070348 25 6 0 1.275685 5.875452 8.223191 26 6 0 0.192788 9.629639 2.811921 27 6 0 1.221368 9.171562 1.995053 28 6 0 1.317765 9.627887 0.693672 29 6 0 0.424155 10.533350 0.153400 30 6 0 -0.604213 11.000343 0.960182 31 6 0 -0.697885 10.542408 2.259046 32 1 0 4.028959 12.289503 4.960072 33 1 0 0.037354 12.824337 3.946951 34 1 0 0.991754 7.853998 5.328317 35 1 0 -2.085137 8.975100 4.125317 36 1 0 -2.727330 7.232302 8.982059 37 1 0 -1.127548 6.672531 10.482522 38 1 0 0.464515 5.577933 11.988002 39 1 0 3.110640 4.872241 8.683929 40 1 0 1.494866 5.956640 7.169146 41 1 0 1.937681 8.464654 2.381750 42 1 0 0.534659 10.864781 -0.868135 43 1 0 -1.328740 11.713568 0.596317 44 1 0 -0.907578 10.831525 5.209467 45 1 0 0.199132 9.921067 6.243318 46 1 0 -0.412119 6.452164 3.721691 47 1 0 -2.178065 6.518153 3.627616 48 1 0 -1.197674 7.387420 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849564 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647011 4.215468 4.784577 0.000000 5 N 5.382574 3.401860 5.619256 3.012842 0.000000 6 N 6.201985 4.665406 5.724503 3.113803 1.348681 7 N 7.487650 4.498642 5.767301 4.819122 2.185702 8 N 2.551100 5.225485 7.390685 2.793617 4.523592 9 N 9.328366 12.568312 13.214501 9.002488 10.430079 10 C 7.364377 5.126617 5.781965 4.237988 2.077032 11 C 6.296946 3.287823 5.641588 4.141736 1.342568 12 C 3.966804 2.903772 5.893345 2.414963 1.442451 13 C 3.993435 2.856061 4.868962 1.405054 2.493537 14 C 2.844652 3.066401 5.789336 2.437356 3.822664 15 C 3.752995 3.991131 5.463730 2.909593 5.033113 16 C 1.731159 4.206421 7.104371 2.955922 4.301193 17 C 1.711866 6.243488 9.474279 4.990779 5.951741 18 C 2.538383 6.275038 8.760622 4.097406 5.467141 19 C 8.171579 11.458483 12.308093 7.974151 9.425932 20 C 3.975438 7.546968 9.488399 4.770947 6.242649 21 C 4.688190 8.631964 10.857527 6.108059 7.267002 22 C 6.059617 9.846576 11.669299 6.984794 8.201116 23 C 6.749028 10.107800 11.256494 6.766952 8.246118 24 C 6.283985 9.205554 9.944314 5.592061 7.362200 25 C 4.971895 7.896556 8.988374 4.458836 6.311378 26 C 5.204113 2.363726 3.615442 2.349641 2.869867 27 C 6.352217 3.613472 2.343372 2.640446 3.661736 28 C 7.503062 4.066513 1.344076 4.021578 4.602982 29 C 7.740945 3.611719 2.347437 4.930927 4.929552 30 C 6.833855 2.344125 3.602732 4.781205 4.368322 31 C 5.531228 1.355772 4.055061 3.669369 3.334837 32 H 8.283879 6.172008 6.163917 4.913748 3.115238 33 H 6.208845 2.657526 5.894289 4.682776 2.125879 34 H 4.138682 4.753307 5.717099 0.972602 3.451373 35 H 2.844896 2.359795 6.090119 3.348670 4.011345 36 H 2.442363 7.132780 10.547814 6.047801 6.851380 37 H 4.410466 8.649355 11.383024 6.625131 7.512097 38 H 6.753033 10.705013 12.721776 8.011556 9.059246 39 H 7.106783 9.642640 9.787487 5.758580 7.680099 40 H 4.915177 7.283327 7.966912 3.581761 5.776769 41 H 6.501268 4.497501 2.583724 2.248423 3.931291 42 H 8.764893 4.498128 2.587625 5.970625 5.889352 43 H 7.269928 2.557587 4.499282 5.745263 5.020521 44 H 3.696772 2.323806 6.411242 3.345481 2.051440 45 H 3.624921 3.890329 6.706617 2.569228 2.057734 46 H 4.223804 4.805380 5.409639 2.567404 5.213755 47 H 3.538369 4.576937 6.401326 3.903346 5.931481 48 H 4.648460 3.724839 4.678738 3.271870 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688103 0.000000 9 N 9.807077 12.012323 7.606810 0.000000 10 C 1.318932 1.355930 6.152138 10.863096 0.000000 11 C 2.201369 1.318663 5.760565 11.720564 2.082952 12 C 2.440317 3.587320 3.289174 9.910091 3.468047 13 C 3.198287 4.419696 2.953879 9.960639 4.224020 14 C 4.643566 5.818267 2.463256 10.008169 5.715092 15 C 5.691021 6.889053 3.133069 10.287417 6.726710 16 C 4.971807 6.463472 1.301537 8.865642 6.189129 17 C 6.463507 8.097428 2.300814 7.744380 7.715997 18 C 5.740907 7.617422 1.376349 6.843734 7.045174 19 C 8.882530 11.095742 6.465055 1.159414 9.992943 20 C 6.220563 8.289060 2.455742 5.377780 7.515893 21 C 7.229039 9.254573 3.729603 4.819514 8.482237 22 C 7.971856 10.079829 4.867797 3.501349 9.180993 23 C 7.830854 10.036770 5.070823 2.586423 9.011809 24 C 6.911094 9.155783 4.228669 3.501567 8.108751 25 C 6.047472 8.245491 2.849239 4.820622 7.316438 26 C 3.621257 4.165708 4.409948 11.310341 4.258537 27 C 4.000664 4.543392 5.167415 11.524345 4.469956 28 C 4.962958 4.962429 6.510103 12.848674 5.124513 29 C 5.550337 5.068324 7.178617 13.908593 5.572773 30 C 5.280021 4.722878 6.658385 13.739976 5.398665 31 C 4.366353 4.258657 5.336321 12.503022 4.761853 32 H 2.094531 2.144697 6.883071 10.891977 1.077440 33 H 3.224362 2.147003 6.088925 12.467815 3.140536 34 H 3.497421 5.417415 1.961283 8.143396 4.744703 35 H 5.063385 5.866726 3.314894 10.914407 6.005896 36 H 7.351077 8.954485 3.340556 7.705688 8.581977 37 H 7.624830 9.511822 4.075895 5.620155 8.857967 38 H 8.841428 10.899485 5.825717 3.483165 10.018403 39 H 7.088850 9.347502 4.861798 3.484089 8.221188 40 H 5.505220 7.690876 2.492035 5.631991 6.768532 41 H 3.954431 4.918947 4.919414 10.749314 4.542457 42 H 6.461697 5.754146 8.247090 14.916442 6.338551 43 H 6.035285 5.191624 7.413519 14.629796 6.057128 44 H 3.283769 3.899717 3.763647 10.633771 4.107086 45 H 2.618470 4.195365 2.695712 8.930907 3.814512 46 H 5.622658 7.074754 2.924605 9.531906 6.711156 47 H 6.651942 7.841408 3.442830 10.486323 7.718223 48 H 5.879866 6.795546 4.132791 11.228120 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560216 0.000000 15 C 5.866819 3.896902 2.549983 1.529057 0.000000 16 C 5.365688 2.892102 2.503804 1.499648 2.477764 17 C 7.054158 4.644480 4.772212 3.903889 4.682949 18 C 6.703034 4.263516 4.238381 3.656510 4.326009 19 C 10.730386 8.835964 8.881158 8.881416 9.192092 20 C 7.544427 5.242691 5.249809 4.912710 5.438175 21 C 8.531322 6.309969 6.508847 6.131026 6.725127 22 C 9.485431 7.381127 7.567822 7.321302 7.829406 23 C 9.564003 7.548634 7.585022 7.508309 7.869294 24 C 8.698391 6.686808 6.541398 6.558234 6.809017 25 C 7.652592 5.486642 5.287209 5.200070 5.508822 26 C 3.289661 2.527682 1.516852 2.516193 3.004266 27 C 4.022745 3.635858 2.525835 3.555053 3.567984 28 C 4.603252 4.771019 3.793505 4.696192 4.572098 29 C 4.614908 5.106161 4.334264 5.072575 5.081134 30 C 3.982035 4.384011 3.832055 4.406799 4.702410 31 C 3.266210 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118971 6.635845 7.563624 33 H 1.077243 2.824364 3.702397 4.709082 5.898167 34 H 4.704731 2.636496 1.919520 2.479500 3.009338 35 H 4.634415 2.753577 2.157480 1.089607 2.153863 36 H 7.918759 5.584671 5.821953 4.936894 5.688630 37 H 8.707546 6.489468 6.815451 6.306809 7.009135 38 H 10.311734 8.253895 8.534779 8.253640 8.805281 39 H 9.001800 7.131054 6.870017 7.025348 7.144799 40 H 7.110124 4.979945 4.552433 4.566399 4.737528 41 H 4.531320 3.894745 2.722406 3.780369 3.654298 42 H 5.438293 6.153164 5.413615 6.115861 6.037384 43 H 4.437383 5.042178 4.676267 5.095392 5.453638 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087350 2.157230 2.846464 4.213115 46 H 6.183682 4.175040 2.772095 2.157870 1.088363 47 H 6.752542 4.686160 3.498511 2.163457 1.088352 48 H 5.818380 4.236233 2.805411 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714136 3.015037 2.496364 3.708428 1.398899 22 C 5.964673 4.392370 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521181 4.938351 3.753450 2.446539 2.417686 25 C 4.140547 3.761302 2.479089 3.709133 1.398285 26 C 3.835223 6.191995 5.722766 10.258218 6.734807 27 C 4.828118 7.187906 6.530272 10.534327 7.363070 28 C 6.071575 8.466903 7.874882 11.877200 8.739269 29 C 6.522922 8.911642 8.507847 12.898827 9.517890 30 C 5.829167 8.135084 7.910533 12.682279 9.047104 31 C 4.500103 6.782025 6.560212 11.426418 7.714702 32 H 7.059221 8.501340 7.732720 10.104724 8.038699 33 H 5.474125 7.182593 7.017611 11.440423 8.010772 34 H 2.470335 4.214143 3.203501 7.088255 3.802753 35 H 2.117634 4.259899 4.326776 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598732 2.934296 37 H 4.825380 2.718488 2.721969 4.570561 2.155809 38 H 6.851473 5.050251 4.634620 2.667538 3.396652 39 H 6.157534 5.876049 4.619402 2.667716 3.397226 40 H 3.756319 4.032640 2.677030 4.580278 2.144398 41 H 4.847959 7.102631 6.268688 9.801400 6.920509 42 H 7.580115 9.971404 9.579855 13.921141 10.586344 43 H 6.474602 8.684653 8.601616 13.555066 9.809001 44 H 3.044612 4.662526 4.599602 9.535433 5.744033 45 H 2.631760 3.929808 3.455201 7.854360 4.314547 46 H 2.745158 4.782402 4.140468 8.473091 5.014381 47 H 2.699096 4.526531 4.395808 9.382205 5.560867 48 H 3.427879 5.713628 5.374969 10.150523 6.475043 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015512 9.053853 8.999571 7.885058 6.674461 27 C 8.706626 9.618960 9.369378 8.139053 7.046772 28 C 10.083614 11.000444 10.732923 9.484253 8.412860 29 C 10.820380 11.833964 11.694226 10.505111 9.356423 30 C 10.279615 11.387057 11.407667 10.316523 9.085694 31 C 8.923628 10.050460 10.126491 9.084989 7.826014 32 H 8.965942 9.529640 9.243968 8.345930 7.705097 33 H 8.978172 10.028521 10.214747 9.380436 8.252679 34 H 5.149222 6.027606 5.844137 4.703393 3.517892 35 H 6.802471 8.064204 8.377841 7.511498 6.139668 36 H 2.909844 4.235144 5.267314 5.289047 4.294305 37 H 1.080593 2.125985 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136464 1.079650 41 H 8.286398 9.087071 8.705356 7.418612 6.423756 42 H 11.894940 12.899863 12.734358 11.525834 10.396862 43 H 10.990495 12.148149 12.253526 11.212341 9.951676 44 H 6.707957 7.877703 8.206669 7.445559 6.197728 45 H 5.310471 6.355997 6.568156 5.796736 4.630968 46 H 6.362719 7.338447 7.212599 6.061687 4.841982 47 H 6.749230 7.894678 8.044725 7.085106 5.784529 48 H 7.780694 8.868318 8.852728 7.736700 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138642 5.137652 5.712875 6.259615 6.255185 33 H 3.393899 4.307501 4.737148 4.448513 3.557998 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709682 3.938223 4.876686 4.949830 4.038914 36 H 7.234979 8.256585 9.528850 9.938511 9.113521 37 H 8.326217 9.154217 10.513576 11.135730 10.472764 38 H 10.034472 10.646409 12.028802 12.830261 12.335215 39 H 8.101060 8.172794 9.469677 10.584672 10.536130 40 H 5.845659 6.097684 7.445884 8.444725 8.270206 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197659 5.176225 5.237006 4.263443 45 H 3.443756 4.433337 5.668851 6.124755 5.451763 46 H 3.360051 3.611742 4.716632 5.485265 5.324356 47 H 3.995953 4.611071 5.522617 5.912996 5.448140 48 H 2.664146 3.038883 3.795294 4.214916 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717599 0.000000 33 H 2.932030 4.152756 0.000000 34 H 4.416204 5.388314 5.246268 0.000000 35 H 2.804264 7.004589 4.399252 3.488745 0.000000 36 H 7.763656 9.348749 8.016648 5.250517 5.199779 37 H 9.098688 9.414744 9.050713 5.696766 6.828826 38 H 10.984069 10.350953 10.832883 7.057610 8.936626 39 H 9.377355 8.350222 9.752943 4.963939 8.038066 40 H 7.067284 7.169853 7.724775 2.691048 5.585017 41 H 3.358322 5.064648 5.006789 3.154351 4.414028 42 H 3.376736 6.943195 5.222282 6.904329 5.947166 43 H 2.129381 6.933903 3.785072 6.532442 4.530473 44 H 2.971960 5.153377 2.541287 3.533731 2.451192 45 H 4.130996 4.682284 3.705193 2.395465 3.255560 46 H 4.353285 7.438500 6.391976 2.552890 3.054031 47 H 4.500949 8.579689 6.691637 3.837267 2.508571 48 H 3.199572 7.595270 5.774931 3.652579 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686204 2.449343 0.000000 39 H 6.304020 4.943503 4.291489 0.000000 40 H 4.768743 4.285792 4.942309 2.466013 0.000000 41 H 8.175885 8.844763 10.138217 7.348382 5.422672 42 H 10.993716 12.213734 13.900933 11.566682 9.466241 43 H 9.610332 11.099081 13.062629 11.485701 9.182432 44 H 5.522532 6.719430 8.685126 7.983172 5.777247 45 H 4.826421 5.503083 7.206569 6.318553 4.272325 46 H 5.800025 6.802149 8.358509 6.287273 3.970778 47 H 5.429711 6.936653 8.818351 7.499716 5.133045 48 H 6.718222 8.072410 9.857012 7.990475 5.625080 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657634 6.246471 4.715563 0.000000 45 H 4.478325 7.181639 6.118503 1.767085 0.000000 46 H 3.371515 6.436930 6.187934 4.651641 4.331918 47 H 4.720213 6.816437 6.074739 4.766715 4.906402 48 H 3.315801 5.104009 4.705293 4.427656 4.776968 46 47 48 46 H 0.000000 47 H 1.769680 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704137 0.0657440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500342700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101821624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 0.000017 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3327 2859. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 -0.000000067 0.000005667 0.000002296 2 9 0.000002956 0.000004376 0.000001962 3 9 -0.000002721 -0.000002458 -0.000001308 4 8 -0.000000944 -0.000001376 -0.000000707 5 7 0.000004572 -0.000001524 -0.000000011 6 7 0.000004535 -0.000003743 -0.000000650 7 7 0.000007547 -0.000003367 -0.000000274 8 7 -0.000001475 0.000001320 0.000000384 9 7 -0.000003656 -0.000007492 -0.000003335 10 6 0.000006164 -0.000004247 -0.000001349 11 6 0.000006579 -0.000000978 0.000000585 12 6 0.000003275 0.000000656 0.000000597 13 6 -0.000000129 0.000000753 0.000000299 14 6 -0.000000854 0.000003393 0.000001020 15 6 -0.000004157 0.000003372 0.000000773 16 6 -0.000000721 0.000003033 0.000001329 17 6 -0.000000197 0.000004012 0.000001573 18 6 -0.000001101 0.000001739 0.000000385 19 6 -0.000003264 -0.000005795 -0.000002736 20 6 -0.000001687 -0.000000237 -0.000000338 21 6 -0.000000827 -0.000000060 -0.000000108 22 6 -0.000001484 -0.000001876 -0.000000931 23 6 -0.000002606 -0.000004056 -0.000001834 24 6 -0.000003441 -0.000004181 -0.000002023 25 6 -0.000002964 -0.000002323 -0.000001275 26 6 0.000000169 0.000000867 0.000000309 27 6 -0.000001297 -0.000000910 -0.000000352 28 6 -0.000001434 -0.000000658 -0.000000597 29 6 -0.000000028 0.000001016 0.000000418 30 6 0.000001306 0.000002737 0.000001407 31 6 0.000001420 0.000002606 0.000000970 32 1 0.000006587 -0.000006785 -0.000001787 33 1 0.000006871 0.000001001 0.000001223 34 1 -0.000001422 -0.000001221 -0.000000536 35 1 -0.000000090 0.000004740 0.000001833 36 1 0.000000103 0.000004909 0.000001889 37 1 0.000000159 0.000001498 0.000000634 38 1 -0.000000800 -0.000001732 -0.000000752 39 1 -0.000004414 -0.000005833 -0.000002807 40 1 -0.000003472 -0.000002519 -0.000001395 41 1 -0.000002310 -0.000002277 -0.000001149 42 1 -0.000000179 0.000001049 0.000000373 43 1 0.000002448 0.000004159 0.000001896 44 1 0.000004133 0.000002330 0.000001431 45 1 0.000003175 0.000000068 0.000000411 46 1 -0.000005017 0.000001784 0.000000089 47 1 -0.000004993 0.000005066 0.000001361 48 1 -0.000004248 0.000003493 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007547 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000080 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 5.14D-11 DEPred=-2.88D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.32712386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Quartic linear search produced a step of -0.82921. Iteration 1 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A6 1.78480 0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21679 -0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 -0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00537 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 -0.00000 0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000038 0.000004 NO Predicted change in Energy=-4.281803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103221 6.706998 2 9 0 -1.697902 11.030885 3.033307 3 9 0 2.321195 9.169576 -0.074189 4 8 0 1.177294 8.315295 4.492413 5 7 0 1.079628 11.286693 4.980749 6 7 0 2.365462 11.070332 5.325363 7 7 0 2.158497 13.025118 4.211846 8 7 0 -0.480523 7.326302 6.511775 9 7 0 3.577079 4.015015 12.028552 10 6 0 2.968281 12.140123 4.843970 11 6 0 0.977178 12.448412 4.315615 12 6 0 0.046909 10.313816 5.240872 13 6 0 0.063477 9.133611 4.239533 14 6 0 -1.258147 8.319284 4.395901 15 6 0 -1.262545 7.089612 3.487108 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170523 7.374880 8.072314 18 6 0 -0.877208 7.027844 7.795481 19 6 0 2.820744 4.525152 11.313040 20 6 0 0.069096 6.385301 8.712482 21 6 0 -0.209387 6.270676 10.078581 22 6 0 0.686354 5.659772 10.934054 23 6 0 1.889813 5.153192 10.432536 24 6 0 2.181384 5.264870 9.070365 25 6 0 1.275716 5.875518 8.223207 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221356 9.171551 1.995047 28 6 0 1.317751 9.627876 0.693665 29 6 0 0.424147 10.533347 0.153398 30 6 0 -0.604213 11.000350 0.960185 31 6 0 -0.697883 10.542415 2.259049 32 1 0 4.028986 12.289471 4.960056 33 1 0 0.037381 12.824337 3.946952 34 1 0 0.991749 7.853995 5.328314 35 1 0 -2.085139 8.975118 4.125330 36 1 0 -2.727347 7.232264 8.982049 37 1 0 -1.127607 6.672418 10.482504 38 1 0 0.464463 5.577839 11.987987 39 1 0 3.110700 4.872367 8.683957 40 1 0 1.494920 5.956749 7.169170 41 1 0 1.937664 8.464637 2.381741 42 1 0 0.534650 10.864777 -0.868137 43 1 0 -1.328735 11.713581 0.596323 44 1 0 -0.907561 10.831531 5.209474 45 1 0 0.199148 9.921063 6.243318 46 1 0 -0.412141 6.452175 3.721676 47 1 0 -2.178088 6.518170 3.627626 48 1 0 -1.197712 7.387438 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647019 4.215469 4.784576 0.000000 5 N 5.382608 3.401858 5.619259 3.012842 0.000000 6 N 6.202016 4.665405 5.724508 3.113805 1.348681 7 N 7.487685 4.498637 5.767302 4.819120 2.185702 8 N 2.551100 5.225484 7.390684 2.793615 4.523584 9 N 9.328367 12.568305 13.214503 9.002487 10.430057 10 C 7.364411 5.126614 5.781969 4.237988 2.077032 11 C 6.296981 3.287819 5.641590 4.141734 1.342568 12 C 3.966835 2.903773 5.893347 2.414963 1.442450 13 C 3.993447 2.856062 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752977 3.991129 5.463724 2.909596 5.033113 16 C 1.731159 4.206427 7.104369 2.955923 4.301197 17 C 1.711866 6.243503 9.474280 4.990786 5.951768 18 C 2.538383 6.275044 8.760622 4.097409 5.467149 19 C 8.171580 11.458477 12.308096 7.974149 9.425913 20 C 3.975438 7.546970 9.488400 4.770949 6.242648 21 C 4.688189 8.631984 10.857542 6.108078 7.267041 22 C 6.059616 9.846590 11.669313 6.984809 8.201143 23 C 6.749029 10.107797 11.256496 6.766952 8.246103 24 C 6.283987 9.205534 9.944303 5.592042 7.362145 25 C 4.971897 7.896536 8.988361 4.458814 6.311323 26 C 5.204124 2.363727 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503066 4.066513 1.344075 4.021577 4.602984 29 C 7.740952 3.611719 2.347437 4.930927 4.929554 30 C 6.833867 2.344125 3.602732 4.781205 4.368323 31 C 5.531242 1.355772 4.055061 3.669369 3.334838 32 H 8.283912 6.172006 6.163921 4.913748 3.115238 33 H 6.208881 2.657522 5.894291 4.682776 2.125880 34 H 4.138688 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359797 6.090120 3.348669 4.011343 36 H 2.442361 7.132797 10.547815 6.047809 6.851412 37 H 4.410464 8.649393 11.383050 6.625164 7.512172 38 H 6.753031 10.705037 12.721797 8.011580 9.059295 39 H 7.106786 9.642606 9.787464 5.758546 7.680012 40 H 4.915182 7.283291 7.966884 3.581710 5.776673 41 H 6.501269 4.497501 2.583724 2.248422 3.931293 42 H 8.764899 4.498128 2.587625 5.970624 5.889353 43 H 7.269942 2.557587 4.499282 5.745264 5.020521 44 H 3.696807 2.323808 6.411245 3.345481 2.051440 45 H 3.624957 3.890331 6.706617 2.569227 2.057734 46 H 4.223792 4.805374 5.409619 2.567402 5.213751 47 H 3.538335 4.576942 6.401323 3.903345 5.931481 48 H 4.648440 3.724833 4.678740 3.271882 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807052 12.012295 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863068 0.000000 11 C 2.201369 1.318663 5.760557 11.720540 2.082952 12 C 2.440317 3.587320 3.289166 9.910075 3.468046 13 C 3.198289 4.419695 2.953876 9.960635 4.224020 14 C 4.643566 5.818265 2.463258 10.008172 5.715091 15 C 5.691024 6.889050 3.133081 10.287438 6.726710 16 C 4.971811 6.463476 1.301537 8.865643 6.189133 17 C 6.463534 8.097458 2.300814 7.744381 7.716026 18 C 5.740915 7.617431 1.376349 6.843735 7.045183 19 C 8.882508 11.095718 6.465056 1.159414 9.992919 20 C 6.220562 8.289059 2.455743 5.377781 7.515892 21 C 7.229082 9.254618 3.729607 4.819514 8.482284 22 C 7.971887 10.079862 4.867800 3.501349 9.181028 23 C 7.830837 10.036753 5.070825 2.586423 9.011791 24 C 6.911029 9.155719 4.228668 3.501567 8.108683 25 C 6.047408 8.245430 2.849236 4.820622 7.316372 26 C 3.621259 4.165706 4.409946 11.310338 4.258538 27 C 4.000668 4.543392 5.167414 11.524344 4.469958 28 C 4.962963 4.962429 6.510102 12.848674 5.124516 29 C 5.550340 5.068322 7.178616 13.908592 5.572774 30 C 5.280023 4.722875 6.658384 13.739973 5.398665 31 C 4.366355 4.258654 5.336320 12.503018 4.761853 32 H 2.094531 2.144697 6.883063 10.891946 1.077440 33 H 3.224362 2.147002 6.088919 12.467794 3.140536 34 H 3.497417 5.417409 1.961281 8.143395 4.744699 35 H 5.063384 5.866723 3.314892 10.914407 6.005893 36 H 7.351110 8.954522 3.340556 7.705690 8.582013 37 H 7.624913 9.511911 4.075902 5.620154 8.858057 38 H 8.841484 10.899546 5.825720 3.483166 10.018466 39 H 7.088745 9.347397 4.861795 3.484090 8.221074 40 H 5.505107 7.690770 2.492031 5.631990 6.768416 41 H 3.954436 4.918947 4.919412 10.749315 4.542460 42 H 6.461700 5.754145 8.247089 14.916441 6.338552 43 H 6.035286 5.191620 7.413519 14.629792 6.057127 44 H 3.283768 3.899718 3.763639 10.633754 4.107086 45 H 2.618469 4.195365 2.695702 8.930888 3.814512 46 H 5.622656 7.074746 2.924625 9.531937 6.711151 47 H 6.651943 7.841407 3.442836 10.486338 7.718223 48 H 5.879874 6.795546 4.132804 11.228146 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696043 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549983 1.529058 0.000000 16 C 5.365692 2.892107 2.503806 1.499649 2.477764 17 C 7.054186 4.644503 4.772222 3.903889 4.682939 18 C 6.703042 4.263523 4.238385 3.656512 4.326012 19 C 10.730365 8.835950 8.881155 8.881419 9.192112 20 C 7.544426 5.242689 5.249810 4.912712 5.438185 21 C 8.531362 6.309999 6.508866 6.131032 6.725126 22 C 9.485460 7.381147 7.567836 7.321307 7.829410 23 C 9.563987 7.548623 7.585019 7.508312 7.869311 24 C 8.698335 6.686767 6.541378 6.558234 6.809045 25 C 7.652538 5.486600 5.287187 5.200070 5.508850 26 C 3.289659 2.527683 1.516853 2.516192 3.004263 27 C 4.022745 3.635859 2.525835 3.555051 3.567980 28 C 4.603253 4.771021 3.793505 4.696191 4.572093 29 C 4.614907 5.106162 4.334264 5.072575 5.081128 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118971 6.635845 7.563625 33 H 1.077243 2.824365 3.702397 4.709081 5.898164 34 H 4.704726 2.636492 1.919519 2.479501 3.009346 35 H 4.634411 2.753575 2.157479 1.089607 2.153863 36 H 7.918794 5.584698 5.821964 4.936893 5.688617 37 H 8.707626 6.489528 6.815485 6.306818 7.009125 38 H 10.311786 8.253932 8.534802 8.253647 8.805280 39 H 9.001710 7.130990 6.869983 7.025346 7.144836 40 H 7.110029 4.979869 4.552390 4.566396 4.737570 41 H 4.531321 3.894746 2.722406 3.780367 3.654294 42 H 5.438292 6.153165 5.413616 6.115860 6.037378 43 H 4.437381 5.042180 4.676268 5.095393 5.453633 44 H 2.639229 1.086291 2.183262 2.663869 4.134552 45 H 3.272439 1.087349 2.157230 2.846464 4.213117 46 H 6.183674 4.175039 2.772091 2.157869 1.088363 47 H 6.752541 4.686160 3.498511 2.163458 1.088352 48 H 5.818379 4.236236 2.805416 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708428 1.398899 22 C 5.964675 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828118 7.187910 6.530274 10.534327 7.363071 28 C 6.071575 8.466907 7.874884 11.877201 8.739271 29 C 6.522923 8.911647 8.507850 12.898825 9.517892 30 C 5.829170 8.135093 7.910537 12.682276 9.047105 31 C 4.500106 6.782035 6.560217 11.426414 7.714703 32 H 7.059225 8.501369 7.732729 10.104697 8.038697 33 H 5.474130 7.182620 7.017619 11.440404 8.010772 34 H 2.470335 4.214149 3.203504 7.088255 3.802754 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050248 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847957 7.102633 6.268688 9.801401 6.920510 42 H 7.580116 9.971410 9.579858 13.921140 10.586345 43 H 6.474606 8.684664 8.601621 13.555062 9.809003 44 H 3.044617 4.662549 4.599608 9.535418 5.744030 45 H 2.631766 3.929837 3.455209 7.854343 4.314545 46 H 2.745163 4.782400 4.140480 8.473121 5.014400 47 H 2.699090 4.526507 4.395801 9.382219 5.560868 48 H 3.427878 5.713619 5.374974 10.150548 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999570 7.885040 6.674443 27 C 8.706642 9.618974 9.369379 8.139038 7.046755 28 C 10.083630 11.000458 10.732924 9.484239 8.412845 29 C 10.820397 11.833978 11.694226 10.505096 9.356407 30 C 10.279632 11.387071 11.407666 10.316506 9.085677 31 C 8.923646 10.050474 10.126489 9.084971 7.825995 32 H 8.965991 9.529677 9.243948 8.345855 7.705028 33 H 8.978209 10.028547 10.214733 9.380387 8.252631 34 H 5.149239 6.027620 5.844136 4.703375 3.517870 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087084 8.705358 7.418598 6.423740 42 H 11.894957 12.899876 12.734358 11.525820 10.396847 43 H 10.990513 12.148164 12.253524 11.212324 9.951659 44 H 6.707984 7.877720 8.206656 7.445521 6.197689 45 H 5.310506 6.356019 6.568142 5.796688 4.630918 46 H 6.362727 7.338461 7.212628 6.061728 4.842022 47 H 6.749212 7.894667 8.044736 7.085137 5.784559 48 H 7.780698 8.868327 8.852750 7.736732 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138642 5.137654 5.712878 6.259616 6.255185 33 H 3.393898 4.307502 4.737150 4.448513 3.557997 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938223 4.876687 4.949832 4.038916 36 H 7.234988 8.256590 9.528855 9.938517 9.113531 37 H 8.326250 9.154246 10.513604 11.135760 10.472798 38 H 10.034495 10.646431 12.028824 12.830284 12.335238 39 H 8.101029 8.172766 9.469651 10.584644 10.536100 40 H 5.845622 6.097649 7.445852 8.444694 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433337 5.668851 6.124756 5.451765 46 H 3.360039 3.611725 4.716614 5.485248 5.324341 47 H 3.995954 4.611070 5.522616 5.912997 5.448142 48 H 2.664147 3.038887 3.795295 4.214912 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416204 5.388309 5.246264 0.000000 35 H 2.804265 7.004586 4.399249 3.488744 0.000000 36 H 7.763668 9.348786 8.016682 5.250524 5.199778 37 H 9.098723 9.414838 9.050787 5.696795 6.828833 38 H 10.984093 10.351021 10.832930 7.057631 8.936630 39 H 9.377323 8.350097 9.752863 4.963909 8.038059 40 H 7.067249 7.169731 7.724692 2.690998 5.585011 41 H 3.358322 5.064651 5.006790 3.154351 4.414028 42 H 3.376736 6.943197 5.222282 6.904329 5.947169 43 H 2.129381 6.933902 3.785071 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533727 2.451189 45 H 4.130997 4.682283 3.705194 2.395459 3.255557 46 H 4.353273 7.438496 6.391969 2.552899 3.054031 47 H 4.500951 8.579689 6.691637 3.837270 2.508574 48 H 3.199567 7.595277 5.774928 3.652595 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844789 10.138238 7.348356 5.422637 42 H 10.993722 12.213764 13.900956 11.566655 9.466211 43 H 9.610344 11.099115 13.062653 11.485670 9.182400 44 H 5.522559 6.719486 8.685158 7.983113 5.777181 45 H 4.826454 5.503152 7.206609 6.318480 4.272238 46 H 5.800021 6.802147 8.358517 6.287324 3.970837 47 H 5.429683 6.936617 8.818330 7.499762 5.133100 48 H 6.718209 8.072404 9.857016 7.990516 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478324 7.181640 6.118505 1.767085 0.000000 46 H 3.371499 6.436913 6.187921 4.651639 4.331921 47 H 4.720210 6.816438 6.074743 4.766715 4.906402 48 H 3.315809 5.104004 4.705284 4.427655 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496511282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097990284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000015 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2000 89. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 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 0.000000082 0.000005792 0.000002252 2 9 0.000002914 0.000004301 0.000002003 3 9 -0.000002691 -0.000002465 -0.000001330 4 8 -0.000001067 -0.000001350 -0.000000673 5 7 0.000004627 -0.000001254 0.000000038 6 7 0.000004617 -0.000003769 -0.000000873 7 7 0.000007502 -0.000003162 -0.000000222 8 7 -0.000001503 0.000001263 0.000000346 9 7 -0.000003651 -0.000007456 -0.000003326 10 6 0.000006257 -0.000004563 -0.000001163 11 6 0.000006495 -0.000000964 0.000000488 12 6 0.000003132 0.000000532 0.000000605 13 6 0.000000219 0.000000889 0.000000287 14 6 -0.000001139 0.000003182 0.000001074 15 6 -0.000004012 0.000003449 0.000000848 16 6 -0.000000809 0.000003122 0.000001140 17 6 -0.000000257 0.000003957 0.000001473 18 6 -0.000001085 0.000001769 0.000000553 19 6 -0.000003220 -0.000005913 -0.000002692 20 6 -0.000001652 -0.000000248 -0.000000298 21 6 -0.000000807 0.000000017 -0.000000125 22 6 -0.000001370 -0.000001899 -0.000000907 23 6 -0.000002726 -0.000003961 -0.000001861 24 6 -0.000003434 -0.000004217 -0.000002033 25 6 -0.000002964 -0.000002426 -0.000001266 26 6 0.000000100 0.000000867 0.000000347 27 6 -0.000001284 -0.000000867 -0.000000447 28 6 -0.000001452 -0.000000695 -0.000000397 29 6 -0.000000061 0.000001027 0.000000357 30 6 0.000001373 0.000002731 0.000001270 31 6 0.000001490 0.000002610 0.000001184 32 1 0.000006595 -0.000006728 -0.000001807 33 1 0.000006878 0.000000888 0.000001183 34 1 -0.000001349 -0.000001211 -0.000000606 35 1 -0.000000160 0.000004725 0.000001815 36 1 0.000000126 0.000004857 0.000001885 37 1 0.000000165 0.000001582 0.000000637 38 1 -0.000000778 -0.000001705 -0.000000760 39 1 -0.000004442 -0.000005855 -0.000002795 40 1 -0.000003513 -0.000002524 -0.000001395 41 1 -0.000002303 -0.000002280 -0.000001170 42 1 -0.000000193 0.000001048 0.000000385 43 1 0.000002423 0.000004166 0.000001904 44 1 0.000004109 0.000002354 0.000001393 45 1 0.000003146 0.000000074 0.000000429 46 1 -0.000005067 0.000001756 0.000000084 47 1 -0.000005023 0.000005051 0.000001327 48 1 -0.000004240 0.000003504 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007502 RMS 0.000002803 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 0.000000026 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.00D-10 DEPred=-4.28D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.13769427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.288582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103222 6.706995 2 9 0 -1.697901 11.030885 3.033312 3 9 0 2.321196 9.169585 -0.074191 4 8 0 1.177296 8.315291 4.492410 5 7 0 1.079625 11.286692 4.980749 6 7 0 2.365463 11.070330 5.325348 7 7 0 2.158484 13.025126 4.211851 8 7 0 -0.480522 7.326297 6.511773 9 7 0 3.577075 4.015017 12.028557 10 6 0 2.968276 12.140127 4.843959 11 6 0 0.977168 12.448417 4.315626 12 6 0 0.046910 10.313810 5.240873 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258144 8.319279 4.395897 15 6 0 -1.262537 7.089606 3.487106 16 6 0 -1.427918 7.895398 5.824340 17 6 0 -2.170522 7.374881 8.072312 18 6 0 -0.877208 7.027842 7.795479 19 6 0 2.820740 4.525153 11.313044 20 6 0 0.069095 6.385300 8.712481 21 6 0 -0.209380 6.270695 10.078584 22 6 0 0.686360 5.659792 10.934059 23 6 0 1.889810 5.153192 10.432538 24 6 0 2.181373 5.264850 9.070364 25 6 0 1.275706 5.875497 8.223204 26 6 0 0.192786 9.629639 2.811921 27 6 0 1.221358 9.171554 1.995046 28 6 0 1.317753 9.627882 0.693665 29 6 0 0.424148 10.533356 0.153401 30 6 0 -0.604212 11.000356 0.960190 31 6 0 -0.697881 10.542418 2.259052 32 1 0 4.028982 12.289476 4.960036 33 1 0 0.037366 12.824343 3.946975 34 1 0 0.991752 7.853989 5.328311 35 1 0 -2.085137 8.975111 4.125324 36 1 0 -2.727346 7.232266 8.982047 37 1 0 -1.127593 6.672454 10.482508 38 1 0 0.464475 5.577874 11.987994 39 1 0 3.110683 4.872332 8.683955 40 1 0 1.494905 5.956714 7.169165 41 1 0 1.937666 8.464639 2.381738 42 1 0 0.534651 10.864788 -0.868134 43 1 0 -1.328734 11.713588 0.596330 44 1 0 -0.907561 10.831523 5.209479 45 1 0 0.199154 9.921056 6.243318 46 1 0 -0.412135 6.452169 3.721680 47 1 0 -2.178081 6.518165 3.627618 48 1 0 -1.197696 7.387432 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784577 0.000000 5 N 5.382602 3.401852 5.619258 3.012845 0.000000 6 N 6.202017 4.665396 5.724493 3.113803 1.348681 7 N 7.487677 4.498629 5.767307 4.819127 2.185702 8 N 2.551100 5.225483 7.390687 2.793617 4.523585 9 N 9.328367 12.568302 13.214512 9.002489 10.430058 10 C 7.364408 5.126604 5.781958 4.237990 2.077032 11 C 6.296971 3.287814 5.641600 4.141742 1.342568 12 C 3.966829 2.903772 5.893347 2.414963 1.442451 13 C 3.993445 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066404 5.789334 2.437355 3.822663 15 C 3.752980 3.991134 5.463725 2.909592 5.033113 16 C 1.731159 4.206424 7.104370 2.955924 4.301197 17 C 1.711866 6.243497 9.474282 4.990787 5.951764 18 C 2.538383 6.275040 8.760625 4.097411 5.467148 19 C 8.171579 11.458474 12.308104 7.974152 9.425914 20 C 3.975438 7.546966 9.488404 4.770951 6.242647 21 C 4.688189 8.631973 10.857542 6.108075 7.267027 22 C 6.059615 9.846580 11.669314 6.984807 8.201132 23 C 6.749029 10.107793 11.256503 6.766954 8.246104 24 C 6.283987 9.205538 9.944315 5.592050 7.362159 25 C 4.971897 7.896540 8.988372 4.458823 6.311339 26 C 5.204121 2.363726 3.615442 2.349641 2.869865 27 C 6.352220 3.613472 2.343372 2.640446 3.661737 28 C 7.503064 4.066513 1.344076 4.021578 4.602981 29 C 7.740949 3.611719 2.347437 4.930927 4.929549 30 C 6.833862 2.344125 3.602732 4.781205 4.368317 31 C 5.531238 1.355772 4.055061 3.669369 3.334832 32 H 8.283912 6.171993 6.163902 4.913749 3.115238 33 H 6.208865 2.657522 5.894312 4.682786 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451372 35 H 2.844896 2.359798 6.090117 3.348669 4.011344 36 H 2.442362 7.132791 10.547816 6.047810 6.851407 37 H 4.410464 8.649375 11.383045 6.625156 7.512148 38 H 6.753030 10.705023 12.721796 8.011575 9.059277 39 H 7.106786 9.642614 9.787481 5.758558 7.680035 40 H 4.915181 7.283302 7.966900 3.581728 5.776702 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889348 43 H 7.269937 2.557587 4.499282 5.745263 5.020514 44 H 3.696796 2.323809 6.411247 3.345481 2.051440 45 H 3.624955 3.890331 6.706616 2.569226 2.057735 46 H 4.223792 4.805381 5.409629 2.567400 5.213753 47 H 3.538343 4.576943 6.401321 3.903343 5.931481 48 H 4.648445 3.724842 4.678735 3.271872 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688098 0.000000 9 N 9.807062 12.012301 7.606811 0.000000 10 C 1.318932 1.355930 6.152135 10.863080 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198284 4.419697 2.953877 9.960635 4.224018 14 C 4.643565 5.818266 2.463257 10.008172 5.715091 15 C 5.691018 6.889052 3.133078 10.287436 6.726707 16 C 4.971814 6.463475 1.301537 8.865643 6.189135 17 C 6.463538 8.097452 2.300814 7.744381 7.716027 18 C 5.740921 7.617430 1.376349 6.843734 7.045188 19 C 8.882518 11.095723 6.465056 1.159414 9.992930 20 C 6.220570 8.289060 2.455743 5.377781 7.515900 21 C 7.229078 9.254603 3.729605 4.819514 8.482277 22 C 7.971885 10.079850 4.867799 3.501348 9.181024 23 C 7.830847 10.036757 5.070824 2.586423 9.011801 24 C 6.911052 9.155739 4.228669 3.501567 8.108708 25 C 6.047432 8.245450 2.849238 4.820622 7.316398 26 C 3.621248 4.165706 4.409947 11.310340 4.258530 27 C 4.000655 4.543396 5.167416 11.524349 4.469950 28 C 4.962947 4.962431 6.510105 12.848680 5.124504 29 C 5.550323 5.068319 7.178617 13.908595 5.572758 30 C 5.280007 4.722868 6.658384 13.739974 5.398649 31 C 4.366342 4.258648 5.336320 12.503017 4.761840 32 H 2.094531 2.144697 6.883070 10.891964 1.077440 33 H 3.224362 2.147002 6.088917 12.467788 3.140536 34 H 3.497419 5.417416 1.961284 8.143397 4.744704 35 H 5.063383 5.866722 3.314893 10.914407 6.005892 36 H 7.351115 8.954515 3.340556 7.705689 8.582014 37 H 7.624897 9.511882 4.075899 5.620154 8.858037 38 H 8.841475 10.899524 5.825719 3.483165 10.018453 39 H 7.088778 9.347430 4.861797 3.484089 8.221112 40 H 5.505144 7.690806 2.492034 5.631990 6.768456 41 H 3.954426 4.918955 4.919415 10.749322 4.542456 42 H 6.461682 5.754141 8.247091 14.916445 6.338535 43 H 6.035270 5.191610 7.413518 14.629791 6.057110 44 H 3.283769 3.899717 3.763634 10.633745 4.107086 45 H 2.618472 4.195365 2.695701 8.930882 3.814514 46 H 5.622652 7.074752 2.924618 9.531931 6.711151 47 H 6.651939 7.841407 3.442838 10.486341 7.718221 48 H 5.879862 6.795546 4.132800 11.228141 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866820 3.896902 2.549982 1.529057 0.000000 16 C 5.365690 2.892105 2.503806 1.499649 2.477764 17 C 7.054176 4.644498 4.772220 3.903889 4.682941 18 C 6.703037 4.263519 4.238384 3.656511 4.326011 19 C 10.730364 8.835946 8.881155 8.881419 9.192109 20 C 7.544423 5.242685 5.249810 4.912711 5.438183 21 C 8.531343 6.309985 6.508859 6.131030 6.725127 22 C 9.485444 7.381134 7.567831 7.321306 7.829411 23 C 9.563986 7.548619 7.585019 7.508312 7.869309 24 C 8.698349 6.686773 6.541384 6.558236 6.809040 25 C 7.652553 5.486607 5.287195 5.200071 5.508844 26 C 3.289665 2.527683 1.516852 2.516192 3.004265 27 C 4.022754 3.635859 2.525835 3.555051 3.567980 28 C 4.603261 4.771021 3.793505 4.696191 4.572095 29 C 4.614912 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118968 6.635843 7.563619 33 H 1.077243 2.824365 3.702404 4.709085 5.898172 34 H 4.704732 2.636492 1.919519 2.479500 3.009341 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918783 5.584692 5.821963 4.936893 5.688619 37 H 8.707594 6.489505 6.815474 6.306814 7.009128 38 H 10.311762 8.253913 8.534794 8.253644 8.805282 39 H 9.001735 7.131002 6.869994 7.025349 7.144830 40 H 7.110059 4.979888 4.552404 4.566399 4.737561 41 H 4.531332 3.894746 2.722406 3.780366 3.654292 42 H 5.438297 6.153164 5.413616 6.115861 6.037383 43 H 4.437378 5.042178 4.676268 5.095393 5.453639 44 H 2.639227 1.086291 2.183262 2.663869 4.134552 45 H 3.272438 1.087350 2.157230 2.846466 4.213117 46 H 6.183682 4.175038 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828118 7.187910 6.530276 10.534332 7.363074 28 C 6.071576 8.466907 7.874885 11.877206 8.739273 29 C 6.522923 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135089 7.910535 12.682276 9.047105 31 C 4.500105 6.782032 6.560215 11.426414 7.714702 32 H 7.059228 8.501374 7.732737 10.104715 8.038709 33 H 5.474126 7.182605 7.017610 11.440398 8.010764 34 H 2.470336 4.214151 3.203506 7.088257 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718483 2.721970 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667538 3.396652 39 H 6.157534 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032645 2.677032 4.580277 2.144399 41 H 4.847958 7.102635 6.268691 9.801408 6.920515 42 H 7.580116 9.971408 9.579858 13.921144 10.586347 43 H 6.474605 8.684659 8.601619 13.555062 9.809001 44 H 3.044611 4.662538 4.599599 9.535409 5.744021 45 H 2.631767 3.929834 3.455206 7.854337 4.314540 46 H 2.745160 4.782397 4.140474 8.473115 5.014394 47 H 2.699093 4.526513 4.395805 9.382221 5.560871 48 H 3.427879 5.713621 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015525 9.053863 8.999571 7.885048 6.674450 27 C 8.706640 9.618973 9.369383 8.139047 7.046765 28 C 10.083627 11.000457 10.732928 9.484249 8.412855 29 C 10.820392 11.833975 11.694229 10.505105 9.356416 30 C 10.279625 11.387065 11.407666 10.316513 9.085684 31 C 8.923638 10.050467 10.126489 9.084976 7.826002 32 H 8.965989 9.529679 9.243964 8.345886 7.705058 33 H 8.978185 10.028526 10.214727 9.380396 8.252641 34 H 5.149236 6.027618 5.844138 4.703382 3.517879 35 H 6.802472 8.064205 8.377841 7.511496 6.139666 36 H 2.909840 4.235141 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087086 8.705364 7.418609 6.423751 42 H 11.894952 12.899874 12.734362 11.525829 10.396856 43 H 10.990504 12.148156 12.253523 11.212330 9.951665 44 H 6.707964 7.877703 8.206648 7.445522 6.197692 45 H 5.310490 6.356005 6.568136 5.796692 4.630925 46 H 6.362725 7.338457 7.212621 6.061719 4.842012 47 H 6.749221 7.894675 8.044739 7.085134 5.784555 48 H 7.780697 8.868326 8.852745 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138631 5.137641 5.712859 6.259595 6.255165 33 H 3.393912 4.307520 4.737169 4.448531 3.558010 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234986 8.256590 9.528854 9.938516 9.113527 37 H 8.326239 9.154238 10.513597 11.135750 10.472784 38 H 10.034487 10.646427 12.028820 12.830277 12.335228 39 H 8.101041 8.172781 9.469666 10.584659 10.536112 40 H 5.845637 6.097666 7.445868 8.444709 8.270186 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360046 3.611733 4.716624 5.485259 5.324352 47 H 3.995953 4.611068 5.522615 5.912997 5.448144 48 H 2.664146 3.038882 3.795292 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717583 0.000000 33 H 2.932039 4.152755 0.000000 34 H 4.416203 5.388314 5.246271 0.000000 35 H 2.804265 7.004585 4.399251 3.488744 0.000000 36 H 7.763664 9.348791 8.016664 5.250525 5.199778 37 H 9.098709 9.414823 9.050750 5.696789 6.828829 38 H 10.984083 10.351014 10.832900 7.057627 8.936628 39 H 9.377334 8.350141 9.752883 4.963919 8.038063 40 H 7.067262 7.169775 7.724717 2.691015 5.585015 41 H 3.358322 5.064642 5.006808 3.154352 4.414026 42 H 3.376736 6.943173 5.222300 6.904330 5.947166 43 H 2.129381 6.933880 3.785079 6.532442 4.530475 44 H 2.971964 5.153378 2.541286 3.533726 2.451192 45 H 4.130997 4.682286 3.705191 2.395457 3.255564 46 H 4.353282 7.438494 6.391980 2.552893 3.054031 47 H 4.500953 8.579685 6.691642 3.837268 2.508572 48 H 3.199574 7.595264 5.774940 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844785 10.138237 7.348372 5.422654 42 H 10.993720 12.213754 13.900949 11.566670 9.466226 43 H 9.610339 11.099100 13.062641 11.485682 9.182412 44 H 5.522548 6.719457 8.685135 7.983121 5.777194 45 H 4.826451 5.503127 7.206589 6.318491 4.272256 46 H 5.800018 6.802147 8.358515 6.287312 3.970822 47 H 5.429690 6.936631 8.818341 7.499755 5.133089 48 H 6.718212 8.072406 9.857016 7.990506 5.625111 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371505 6.436925 6.187932 4.651638 4.331918 47 H 4.720207 6.816438 6.074745 4.766715 4.906404 48 H 3.315799 5.104008 4.705294 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498376822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099855790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 0.000005703 0.000002233 2 9 0.000002914 0.000004290 0.000002013 3 9 -0.000002778 -0.000002425 -0.000001244 4 8 -0.000001020 -0.000001337 -0.000000647 5 7 0.000004825 -0.000001280 0.000000064 6 7 0.000004586 -0.000003739 -0.000000807 7 7 0.000007459 -0.000003113 -0.000000327 8 7 -0.000001446 0.000001314 0.000000332 9 7 -0.000003601 -0.000007505 -0.000003281 10 6 0.000006208 -0.000004708 -0.000001120 11 6 0.000006389 -0.000000926 0.000000462 12 6 0.000003213 0.000000643 0.000000600 13 6 0.000000170 0.000000774 0.000000349 14 6 -0.000001118 0.000003232 0.000001057 15 6 -0.000004046 0.000003332 0.000000783 16 6 -0.000000853 0.000003135 0.000001136 17 6 -0.000000225 0.000004051 0.000001582 18 6 -0.000001089 0.000001701 0.000000443 19 6 -0.000003325 -0.000005815 -0.000002792 20 6 -0.000001629 -0.000000247 -0.000000309 21 6 -0.000000873 -0.000000029 -0.000000124 22 6 -0.000001364 -0.000001910 -0.000000877 23 6 -0.000002614 -0.000004035 -0.000001824 24 6 -0.000003429 -0.000004228 -0.000002000 25 6 -0.000002970 -0.000002325 -0.000001257 26 6 0.000000160 0.000000851 0.000000358 27 6 -0.000001288 -0.000000852 -0.000000483 28 6 -0.000001322 -0.000000760 -0.000000524 29 6 -0.000000093 0.000001019 0.000000421 30 6 0.000001346 0.000002754 0.000001236 31 6 0.000001431 0.000002640 0.000001168 32 1 0.000006606 -0.000006737 -0.000001769 33 1 0.000006859 0.000000907 0.000001167 34 1 -0.000001335 -0.000001204 -0.000000603 35 1 -0.000000122 0.000004761 0.000001836 36 1 0.000000108 0.000004874 0.000001893 37 1 0.000000155 0.000001552 0.000000620 38 1 -0.000000795 -0.000001720 -0.000000771 39 1 -0.000004455 -0.000005835 -0.000002798 40 1 -0.000003521 -0.000002514 -0.000001410 41 1 -0.000002294 -0.000002289 -0.000001152 42 1 -0.000000186 0.000001052 0.000000379 43 1 0.000002438 0.000004164 0.000001899 44 1 0.000004101 0.000002349 0.000001424 45 1 0.000003131 0.000000071 0.000000399 46 1 -0.000005089 0.000001778 0.000000067 47 1 -0.000005026 0.000005067 0.000001351 48 1 -0.000004258 0.000003520 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000028 Search for a local minimum. Step number 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= 1.27D-11 DEPred=-4.29D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.88704721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 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 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.892630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103212 6.706995 2 9 0 -1.697898 11.030892 3.033314 3 9 0 2.321185 9.169572 -0.074195 4 8 0 1.177293 8.315291 4.492409 5 7 0 1.079635 11.286690 4.980747 6 7 0 2.365471 11.070324 5.325351 7 7 0 2.158505 13.025114 4.211842 8 7 0 -0.480522 7.326305 6.511777 9 7 0 3.577080 4.015029 12.028561 10 6 0 2.968290 12.140114 4.843957 11 6 0 0.977184 12.448412 4.315619 12 6 0 0.046915 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258147 8.319286 4.395901 15 6 0 -1.262548 7.089614 3.487108 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170528 7.374869 8.072310 18 6 0 -0.877210 7.027840 7.795480 19 6 0 2.820744 4.525162 11.313047 20 6 0 0.069094 6.385300 8.712483 21 6 0 -0.209397 6.270661 10.078579 22 6 0 0.686344 5.659760 10.934054 23 6 0 1.889812 5.153199 10.432541 24 6 0 2.181393 5.264891 9.070373 25 6 0 1.275724 5.875534 8.223213 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221352 9.171549 1.995044 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424142 10.533350 0.153398 30 6 0 -0.604214 11.000355 0.960189 31 6 0 -0.697882 10.542420 2.259052 32 1 0 4.028997 12.289458 4.960035 33 1 0 0.037385 12.824342 3.946964 34 1 0 0.991750 7.853992 5.328311 35 1 0 -2.085139 8.975121 4.125332 36 1 0 -2.727354 7.232248 8.982042 37 1 0 -1.127626 6.672388 10.482499 38 1 0 0.464446 5.577815 11.987984 39 1 0 3.110717 4.872402 8.683968 40 1 0 1.494936 5.956777 7.169178 41 1 0 1.937658 8.464632 2.381736 42 1 0 0.534643 10.864780 -0.868137 43 1 0 -1.328735 11.713590 0.596329 44 1 0 -0.907554 10.831532 5.209479 45 1 0 0.199157 9.921060 6.243318 46 1 0 -0.412146 6.452174 3.721677 47 1 0 -2.178093 6.518175 3.627624 48 1 0 -1.197712 7.387441 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382619 3.401855 5.619259 3.012843 0.000000 6 N 6.202029 4.665400 5.724502 3.113802 1.348681 7 N 7.487696 4.498633 5.767303 4.819121 2.185702 8 N 2.551100 5.225483 7.390685 2.793615 4.523582 9 N 9.328367 12.568301 13.214511 9.002489 10.430051 10 C 7.364423 5.126609 5.781962 4.237986 2.077032 11 C 6.296991 3.287817 5.641595 4.141737 1.342568 12 C 3.966845 2.903772 5.893348 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437355 3.822663 15 C 3.752971 3.991131 5.463721 2.909594 5.033113 16 C 1.731160 4.206427 7.104368 2.955924 4.301199 17 C 1.711866 6.243506 9.474281 4.990790 5.951778 18 C 2.538383 6.275044 8.760624 4.097412 5.467153 19 C 8.171580 11.458474 12.308102 7.974152 9.425908 20 C 3.975438 7.546969 9.488403 4.770952 6.242649 21 C 4.688189 8.631987 10.857549 6.108086 7.267052 22 C 6.059615 9.846592 11.669320 6.984816 8.201151 23 C 6.749029 10.107795 11.256502 6.766954 8.246100 24 C 6.283988 9.205528 9.944306 5.592040 7.362131 25 C 4.971898 7.896530 8.988362 4.458811 6.311310 26 C 5.204126 2.363726 3.615442 2.349641 2.869866 27 C 6.352222 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740953 3.611719 2.347437 4.930927 4.929552 30 C 6.833868 2.344125 3.602732 4.781205 4.368320 31 C 5.531245 1.355772 4.055061 3.669369 3.334835 32 H 8.283926 6.171999 6.163910 4.913745 3.115238 33 H 6.208889 2.657523 5.894303 4.682781 2.125880 34 H 4.138691 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090118 3.348669 4.011344 36 H 2.442361 7.132801 10.547816 6.047814 6.851425 37 H 4.410463 8.649400 11.383058 6.625175 7.512193 38 H 6.753030 10.705041 12.721807 8.011589 9.059309 39 H 7.106787 9.642597 9.787465 5.758539 7.679989 40 H 4.915184 7.283282 7.966881 3.581700 5.776649 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889352 43 H 7.269944 2.557587 4.499282 5.745263 5.020519 44 H 3.696817 2.323808 6.411246 3.345481 2.051440 45 H 3.624970 3.890331 6.706617 2.569227 2.057734 46 H 4.223785 4.805378 5.409621 2.567401 5.213752 47 H 3.538328 4.576943 6.401318 3.903344 5.931481 48 H 4.648437 3.724837 4.678733 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688093 0.000000 9 N 9.807049 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863065 0.000000 11 C 2.201369 1.318663 5.760555 11.720532 2.082952 12 C 2.440317 3.587320 3.289163 9.910069 3.468046 13 C 3.198286 4.419695 2.953876 9.960634 4.224018 14 C 4.643565 5.818265 2.463258 10.008174 5.715090 15 C 5.691020 6.889049 3.133083 10.287443 6.726706 16 C 4.971814 6.463478 1.301537 8.865643 6.189135 17 C 6.463548 8.097469 2.300814 7.744381 7.716040 18 C 5.740922 7.617435 1.376349 6.843735 7.045190 19 C 8.882506 11.095713 6.465056 1.159414 9.992917 20 C 6.220567 8.289061 2.455743 5.377781 7.515897 21 C 7.229100 9.254631 3.729607 4.819514 8.482302 22 C 7.971902 10.079873 4.867801 3.501348 9.181043 23 C 7.830837 10.036750 5.070825 2.586423 9.011791 24 C 6.911015 9.155704 4.228668 3.501567 8.108668 25 C 6.047395 8.245416 2.849236 4.820622 7.316359 26 C 3.621254 4.165704 4.409946 11.310339 4.258532 27 C 4.000662 4.543392 5.167414 11.524349 4.469953 28 C 4.962956 4.962429 6.510103 12.848679 5.124509 29 C 5.550333 5.068320 7.178616 13.908595 5.572766 30 C 5.280016 4.722871 6.658384 13.739973 5.398656 31 C 4.366349 4.258650 5.336320 12.503017 4.761846 32 H 2.094531 2.144697 6.883062 10.891944 1.077440 33 H 3.224362 2.147002 6.088916 12.467784 3.140536 34 H 3.497415 5.417410 1.961282 8.143397 4.744698 35 H 5.063383 5.866723 3.314892 10.914407 6.005893 36 H 7.351128 8.954536 3.340556 7.705690 8.582031 37 H 7.624942 9.511935 4.075903 5.620154 8.858087 38 H 8.841506 10.899563 5.825721 3.483165 10.018489 39 H 7.088719 9.347370 4.861795 3.484090 8.221047 40 H 5.505078 7.690744 2.492030 5.631990 6.768388 41 H 3.954431 4.918949 4.919413 10.749321 4.542456 42 H 6.461692 5.754142 8.247090 14.916445 6.338543 43 H 6.035279 5.191615 7.413518 14.629791 6.057119 44 H 3.283769 3.899717 3.763635 10.633745 4.107086 45 H 2.618470 4.195365 2.695698 8.930880 3.814513 46 H 5.622653 7.074747 2.924626 9.531942 6.711149 47 H 6.651940 7.841406 3.442842 10.486348 7.718220 48 H 5.879866 6.795543 4.132805 11.228150 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477764 17 C 7.054194 4.644511 4.772226 3.903889 4.682935 18 C 6.703045 4.263525 4.238387 3.656512 4.326011 19 C 10.730358 8.835944 8.881155 8.881420 9.192116 20 C 7.544426 5.242689 5.249812 4.912712 5.438186 21 C 8.531371 6.310006 6.508871 6.131033 6.725125 22 C 9.485466 7.381151 7.567841 7.321309 7.829410 23 C 9.563982 7.548618 7.585020 7.508314 7.869315 24 C 8.698320 6.686755 6.541374 6.558235 6.809052 25 C 7.652525 5.486588 5.287183 5.200071 5.508857 26 C 3.289662 2.527684 1.516853 2.516192 3.004262 27 C 4.022750 3.635859 2.525834 3.555050 3.567977 28 C 4.603258 4.771021 3.793505 4.696190 4.572091 29 C 4.614911 5.106162 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118968 6.635842 7.563619 33 H 1.077243 2.824366 3.702401 4.709085 5.898169 34 H 4.704727 2.636491 1.919519 2.479500 3.009345 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918805 5.584708 5.821969 4.936893 5.688612 37 H 8.707645 6.489543 6.815495 6.306820 7.009121 38 H 10.311798 8.253940 8.534808 8.253648 8.805279 39 H 9.001686 7.130971 6.869976 7.025347 7.144846 40 H 7.110006 4.979849 4.552380 4.566396 4.737581 41 H 4.531327 3.894747 2.722406 3.780365 3.654290 42 H 5.438296 6.153165 5.413616 6.115859 6.037378 43 H 4.437380 5.042179 4.676268 5.095393 5.453635 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192005 5.722771 10.258217 6.734810 27 C 4.828117 7.187911 6.530276 10.534331 7.363074 28 C 6.071575 8.466908 7.874885 11.877205 8.739273 29 C 6.522922 8.911649 8.507851 12.898828 9.517894 30 C 5.829170 8.135094 7.910538 12.682276 9.047106 31 C 4.500106 6.782038 6.560218 11.426414 7.714704 32 H 7.059227 8.501384 7.732737 10.104697 8.038704 33 H 5.474131 7.182626 7.017620 11.440395 8.010769 34 H 2.470336 4.214153 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825386 2.718480 2.721971 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268691 9.801407 6.920514 42 H 7.580115 9.971410 9.579859 13.921144 10.586347 43 H 6.474606 8.684665 8.601622 13.555062 9.809003 44 H 3.044617 4.662555 4.599608 9.535410 5.744027 45 H 2.631769 3.929848 3.455213 7.854335 4.314544 46 H 2.745161 4.782393 4.140477 8.473125 5.014400 47 H 2.699091 4.526502 4.395803 9.382228 5.560872 48 H 3.427878 5.713615 5.374973 10.150551 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053872 8.999571 7.885038 6.674440 27 C 8.706648 9.618981 9.369383 8.139038 7.046755 28 C 10.083636 11.000465 10.732928 9.484240 8.412845 29 C 10.820402 11.833983 11.694229 10.505095 9.356407 30 C 10.279637 11.387075 11.407667 10.316504 9.085674 31 C 8.923651 10.050478 10.126489 9.084967 7.825992 32 H 8.966013 9.529696 9.243950 8.345840 7.705015 33 H 8.978215 10.028549 10.214726 9.380372 8.252618 34 H 5.149246 6.027626 5.844139 4.703373 3.517867 35 H 6.802475 8.064207 8.377841 7.511494 6.139663 36 H 2.909837 4.235139 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286420 9.087092 8.705363 7.418600 6.423740 42 H 11.894962 12.899882 12.734362 11.525820 10.396846 43 H 10.990517 12.148167 12.253524 11.212321 9.951656 44 H 6.707988 7.877721 8.206650 7.445508 6.197677 45 H 5.310514 6.356024 6.568136 5.796673 4.630903 46 H 6.362724 7.338459 7.212631 6.061736 4.842029 47 H 6.749211 7.894669 8.044744 7.085151 5.784572 48 H 7.780696 8.868327 8.852752 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138635 5.137645 5.712867 6.259605 6.255174 33 H 3.393906 4.307512 4.737161 4.448524 3.558005 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709682 3.938222 4.876686 4.949831 4.038916 36 H 7.234991 8.256592 9.528856 9.938519 9.113533 37 H 8.326259 9.154255 10.513613 11.135768 10.472805 38 H 10.034502 10.646440 12.028832 12.830291 12.335244 39 H 8.101024 8.172764 9.469649 10.584642 10.536095 40 H 5.845615 6.097644 7.445848 8.444690 8.270167 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360041 3.611727 4.716616 5.485251 5.324345 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038881 3.795290 4.214910 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717590 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416203 5.388307 5.246266 0.000000 35 H 2.804266 7.004585 4.399253 3.488744 0.000000 36 H 7.763671 9.348806 8.016689 5.250528 5.199777 37 H 9.098731 9.414873 9.050801 5.696805 6.828835 38 H 10.984099 10.351050 10.832937 7.057639 8.936631 39 H 9.377317 8.350067 9.752842 4.963903 8.038059 40 H 7.067242 7.169701 7.724672 2.690987 5.585010 41 H 3.358322 5.064644 5.006800 3.154352 4.414026 42 H 3.376736 6.943184 5.222293 6.904329 5.947167 43 H 2.129381 6.933891 3.785077 6.532442 4.530477 44 H 2.971963 5.153377 2.541288 3.533726 2.451192 45 H 4.130997 4.682285 3.705193 2.395457 3.255561 46 H 4.353277 7.438491 6.391975 2.552898 3.054031 47 H 4.500951 8.579684 6.691641 3.837271 2.508573 48 H 3.199569 7.595266 5.774934 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686195 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844799 10.138248 7.348355 5.422633 42 H 10.993723 12.213772 13.900963 11.566653 9.466208 43 H 9.610346 11.099122 13.062658 11.485664 9.182393 44 H 5.522567 6.719497 8.685163 7.983094 5.777163 45 H 4.826467 5.503170 7.206618 6.318457 4.272213 46 H 5.800013 6.802141 8.358514 6.287335 3.970849 47 H 5.429677 6.936611 8.818328 7.499780 5.133119 48 H 6.718205 8.072401 9.857015 7.990523 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478324 7.181640 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651640 4.331920 47 H 4.720205 6.816434 6.074742 4.766716 4.906404 48 H 3.315800 5.104003 4.705288 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495833131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097312142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000266 0.000005672 0.000002203 2 9 0.000002875 0.000004314 0.000002036 3 9 -0.000002772 -0.000002419 -0.000001270 4 8 -0.000001113 -0.000001317 -0.000000619 5 7 0.000004614 -0.000001200 0.000000197 6 7 0.000004803 -0.000003862 -0.000000986 7 7 0.000007300 -0.000003163 -0.000000142 8 7 -0.000001374 0.000001199 0.000000220 9 7 -0.000003625 -0.000007466 -0.000003320 10 6 0.000006217 -0.000004618 -0.000001069 11 6 0.000006611 -0.000000807 0.000000198 12 6 0.000003074 0.000000509 0.000000622 13 6 0.000000358 0.000000752 0.000000319 14 6 -0.000001137 0.000003184 0.000001172 15 6 -0.000004059 0.000003402 0.000000834 16 6 -0.000001157 0.000003292 0.000000973 17 6 -0.000000288 0.000004050 0.000001484 18 6 -0.000001220 0.000001716 0.000000773 19 6 -0.000003297 -0.000005883 -0.000002722 20 6 -0.000001630 -0.000000225 -0.000000256 21 6 -0.000000850 -0.000000047 -0.000000057 22 6 -0.000001337 -0.000001865 -0.000000934 23 6 -0.000002674 -0.000003989 -0.000001854 24 6 -0.000003465 -0.000004253 -0.000002003 25 6 -0.000002830 -0.000002417 -0.000001270 26 6 0.000000154 0.000000883 0.000000321 27 6 -0.000001276 -0.000000861 -0.000000500 28 6 -0.000001347 -0.000000764 -0.000000436 29 6 -0.000000075 0.000001038 0.000000384 30 6 0.000001376 0.000002741 0.000001215 31 6 0.000001483 0.000002602 0.000001185 32 1 0.000006587 -0.000006727 -0.000001794 33 1 0.000006890 0.000000840 0.000001200 34 1 -0.000001317 -0.000001175 -0.000000644 35 1 -0.000000114 0.000004765 0.000001827 36 1 0.000000158 0.000004864 0.000001889 37 1 0.000000171 0.000001614 0.000000626 38 1 -0.000000781 -0.000001680 -0.000000762 39 1 -0.000004463 -0.000005867 -0.000002813 40 1 -0.000003535 -0.000002542 -0.000001437 41 1 -0.000002318 -0.000002258 -0.000001159 42 1 -0.000000188 0.000001051 0.000000382 43 1 0.000002419 0.000004169 0.000001905 44 1 0.000004065 0.000002352 0.000001396 45 1 0.000003150 0.000000065 0.000000440 46 1 -0.000005069 0.000001765 0.000000066 47 1 -0.000005006 0.000005060 0.000001341 48 1 -0.000004250 0.000003506 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002804 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 0.000000045 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 2.05D-11 DEPred=-7.89D-12 R=-2.59D+00 Trust test=-2.59D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.49954298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.739142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103228 6.706996 2 9 0 -1.697901 11.030881 3.033312 3 9 0 2.321202 9.169591 -0.074189 4 8 0 1.177298 8.315291 4.492411 5 7 0 1.079621 11.286693 4.980749 6 7 0 2.365461 11.070333 5.325344 7 7 0 2.158472 13.025133 4.211855 8 7 0 -0.480523 7.326292 6.511770 9 7 0 3.577072 4.015012 12.028555 10 6 0 2.968268 12.140134 4.843958 11 6 0 0.977158 12.448419 4.315631 12 6 0 0.046909 10.313807 5.240874 13 6 0 0.063481 9.133606 4.239532 14 6 0 -1.258142 8.319275 4.395895 15 6 0 -1.262532 7.089602 3.487105 16 6 0 -1.427918 7.895396 5.824338 17 6 0 -2.170519 7.374888 8.072314 18 6 0 -0.877207 7.027843 7.795479 19 6 0 2.820738 4.525148 11.313042 20 6 0 0.069095 6.385300 8.712481 21 6 0 -0.209372 6.270711 10.078586 22 6 0 0.686367 5.659806 10.934060 23 6 0 1.889808 5.153189 10.432537 24 6 0 2.181364 5.264832 9.070360 25 6 0 1.275698 5.875480 8.223200 26 6 0 0.192788 9.629638 2.811921 27 6 0 1.221361 9.171556 1.995047 28 6 0 1.317757 9.627886 0.693667 29 6 0 0.424152 10.533359 0.153403 30 6 0 -0.604210 11.000356 0.960191 31 6 0 -0.697880 10.542416 2.259053 32 1 0 4.028974 12.289485 4.960032 33 1 0 0.037354 12.824344 3.946983 34 1 0 0.991753 7.853986 5.328310 35 1 0 -2.085136 8.975106 4.125321 36 1 0 -2.727342 7.232278 8.982050 37 1 0 -1.127578 6.672483 10.482512 38 1 0 0.464489 5.577900 11.987998 39 1 0 3.110667 4.872301 8.683948 40 1 0 1.494890 5.956685 7.169158 41 1 0 1.937670 8.464641 2.381739 42 1 0 0.534655 10.864792 -0.868131 43 1 0 -1.328732 11.713588 0.596331 44 1 0 -0.907564 10.831518 5.209481 45 1 0 0.199154 9.921053 6.243318 46 1 0 -0.412131 6.452165 3.721682 47 1 0 -2.178077 6.518161 3.627615 48 1 0 -1.197688 7.387426 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849573 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647018 4.215468 4.784577 0.000000 5 N 5.382593 3.401849 5.619257 3.012847 0.000000 6 N 6.202011 4.665391 5.724486 3.113803 1.348681 7 N 7.487665 4.498624 5.767310 4.819132 2.185702 8 N 2.551100 5.225482 7.390688 2.793618 4.523588 9 N 9.328366 12.568300 13.214511 9.002487 10.430061 10 C 7.364400 5.126599 5.781954 4.237993 2.077032 11 C 6.296958 3.287810 5.641603 4.141746 1.342568 12 C 3.966821 2.903771 5.893347 2.414963 1.442451 13 C 3.993442 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789335 2.437355 3.822663 15 C 3.752985 3.991135 5.463727 2.909592 5.033113 16 C 1.731159 4.206422 7.104371 2.955925 4.301196 17 C 1.711866 6.243491 9.474282 4.990786 5.951755 18 C 2.538383 6.275036 8.760626 4.097410 5.467145 19 C 8.171579 11.458472 12.308103 7.974150 9.425916 20 C 3.975438 7.546963 9.488405 4.770950 6.242647 21 C 4.688189 8.631965 10.857539 6.108070 7.267016 22 C 6.059616 9.846574 11.669311 6.984802 8.201123 23 C 6.749028 10.107791 11.256503 6.766953 8.246105 24 C 6.283987 9.205540 9.944319 5.592054 7.362171 25 C 4.971896 7.896543 8.988377 4.458828 6.311351 26 C 5.204118 2.363726 3.615442 2.349642 2.869864 27 C 6.352219 3.613472 2.343372 2.640447 3.661736 28 C 7.503063 4.066513 1.344076 4.021578 4.602980 29 C 7.740947 3.611719 2.347437 4.930928 4.929546 30 C 6.833859 2.344125 3.602732 4.781205 4.368313 31 C 5.531234 1.355772 4.055061 3.669369 3.334829 32 H 8.283905 6.171988 6.163896 4.913751 3.115238 33 H 6.208850 2.657520 5.894320 4.682790 2.125880 34 H 4.138688 4.753306 5.717101 0.972602 3.451375 35 H 2.844896 2.359797 6.090116 3.348669 4.011343 36 H 2.442362 7.132784 10.547816 6.047808 6.851397 37 H 4.410464 8.649363 11.383039 6.625148 7.512127 38 H 6.753031 10.705014 12.721791 8.011568 9.059262 39 H 7.106785 9.642620 9.787488 5.758565 7.680056 40 H 4.915180 7.283310 7.966909 3.581740 5.776726 41 H 6.501269 4.497501 2.583724 2.248424 3.931295 42 H 8.764895 4.498128 2.587625 5.970625 5.889345 43 H 7.269933 2.557587 4.499282 5.745264 5.020511 44 H 3.696783 2.323810 6.411248 3.345480 2.051440 45 H 3.624948 3.890331 6.706615 2.569225 2.057735 46 H 4.223796 4.805383 5.409635 2.567401 5.213754 47 H 3.538352 4.576943 6.401323 3.903343 5.931481 48 H 4.648451 3.724845 4.678736 3.271870 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850266 6.688101 0.000000 9 N 9.807069 12.012307 7.606811 0.000000 10 C 1.318932 1.355930 6.152141 10.863089 0.000000 11 C 2.201369 1.318663 5.760560 11.720542 2.082952 12 C 2.440317 3.587320 3.289166 9.910070 3.468047 13 C 3.198283 4.419699 2.953877 9.960633 4.224018 14 C 4.643564 5.818266 2.463257 10.008170 5.715091 15 C 5.691017 6.889054 3.133075 10.287431 6.726707 16 C 4.971815 6.463474 1.301537 8.865642 6.189135 17 C 6.463534 8.097442 2.300814 7.744380 7.716021 18 C 5.740922 7.617427 1.376349 6.843734 7.045188 19 C 8.882525 11.095728 6.465055 1.159414 9.992938 20 C 6.220573 8.289060 2.455743 5.377780 7.515903 21 C 7.229070 9.254590 3.729604 4.819514 8.482267 22 C 7.971880 10.079841 4.867798 3.501348 9.181017 23 C 7.830853 10.036760 5.070824 2.586423 9.011808 24 C 6.911070 9.155756 4.228669 3.501567 8.108728 25 C 6.047450 8.245466 2.849238 4.820621 7.316417 26 C 3.621243 4.165707 4.409948 11.310338 4.258527 27 C 4.000649 4.543399 5.167417 11.524348 4.469948 28 C 4.962939 4.962433 6.510106 12.848679 5.124499 29 C 5.550315 5.068317 7.178618 13.908594 5.572752 30 C 5.280000 4.722865 6.658384 13.739972 5.398642 31 C 4.366336 4.258646 5.336320 12.503016 4.761835 32 H 2.094531 2.144697 6.883077 10.891976 1.077440 33 H 3.224362 2.147002 6.088917 12.467788 3.140536 34 H 3.497423 5.417422 1.961285 8.143395 4.744709 35 H 5.063382 5.866721 3.314893 10.914406 6.005891 36 H 7.351109 8.954502 3.340556 7.705688 8.582006 37 H 7.624880 9.511858 4.075897 5.620154 8.858017 38 H 8.841463 10.899507 5.825718 3.483165 10.018439 39 H 7.088805 9.347458 4.861797 3.484089 8.221144 40 H 5.505174 7.690835 2.492035 5.631990 6.768489 41 H 3.954421 4.918960 4.919416 10.749321 4.542456 42 H 6.461674 5.754139 8.247092 14.916444 6.338527 43 H 6.035263 5.191605 7.413518 14.629790 6.057102 44 H 3.283770 3.899716 3.763632 10.633742 4.107086 45 H 2.618474 4.195364 2.695703 8.930880 3.814514 46 H 5.622653 7.074757 2.924614 9.531925 6.711154 47 H 6.651939 7.841408 3.442836 10.486339 7.718221 48 H 5.879859 6.795547 4.132798 11.228135 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529057 0.000000 16 C 5.365688 2.892103 2.503806 1.499649 2.477764 17 C 7.054166 4.644490 4.772217 3.903889 4.682944 18 C 6.703033 4.263515 4.238383 3.656511 4.326011 19 C 10.730366 8.835945 8.881154 8.881417 9.192105 20 C 7.544421 5.242682 5.249809 4.912711 5.438182 21 C 8.531330 6.309974 6.508853 6.131028 6.725128 22 C 9.485433 7.381125 7.567826 7.321304 7.829411 23 C 9.563987 7.548617 7.585018 7.508311 7.869305 24 C 8.698361 6.686779 6.541387 6.558235 6.809034 25 C 7.652565 5.486615 5.287199 5.200071 5.508838 26 C 3.289667 2.527683 1.516853 2.516192 3.004266 27 C 4.022758 3.635859 2.525835 3.555052 3.567982 28 C 4.603264 4.771020 3.793505 4.696191 4.572097 29 C 4.614912 5.106161 4.334264 5.072576 5.081135 30 C 3.982033 4.384011 3.832055 4.406800 4.702412 31 C 3.266207 3.081920 2.546903 3.134062 3.707947 32 H 3.123155 4.454101 5.118968 6.635843 7.563620 33 H 1.077243 2.824365 3.702406 4.709084 5.898174 34 H 4.704736 2.636493 1.919519 2.479500 3.009339 35 H 4.634411 2.753579 2.157480 1.089607 2.153863 36 H 7.918769 5.584683 5.821959 4.936894 5.688624 37 H 8.707570 6.489487 6.815464 6.306812 7.009132 38 H 10.311744 8.253900 8.534786 8.253642 8.805284 39 H 9.001757 7.131014 6.870000 7.025348 7.144821 40 H 7.110083 4.979904 4.552414 4.566399 4.737551 41 H 4.531337 3.894746 2.722406 3.780367 3.654294 42 H 5.438297 6.153164 5.413616 6.115861 6.037386 43 H 4.437375 5.042178 4.676268 5.095393 5.453642 44 H 2.639226 1.086291 2.183262 2.663867 4.134552 45 H 3.272438 1.087350 2.157230 2.846467 4.213117 46 H 6.183686 4.175038 2.772094 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714136 3.015035 2.496364 3.708427 1.398899 22 C 5.964673 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195465 4.257320 1.427009 2.791359 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140548 3.761303 2.479090 3.709133 1.398285 26 C 3.835224 6.191999 5.722768 10.258216 6.734808 27 C 4.828119 7.187909 6.530276 10.534331 7.363074 28 C 6.071576 8.466906 7.874885 11.877205 8.739273 29 C 6.522922 8.911644 8.507849 12.898828 9.517892 30 C 5.829168 8.135086 7.910534 12.682275 9.047103 31 C 4.500104 6.782028 6.560213 11.426412 7.714700 32 H 7.059229 8.501369 7.732739 10.104726 8.038714 33 H 5.474122 7.182592 7.017604 11.440397 8.010759 34 H 2.470337 4.214150 3.203506 7.088255 3.802756 35 H 2.117633 4.259899 4.326775 9.774101 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718485 2.721969 4.570560 2.155809 38 H 6.851474 5.050249 4.634620 2.667538 3.396652 39 H 6.157534 5.876051 4.619403 2.667716 3.397226 40 H 3.756320 4.032644 2.677032 4.580277 2.144399 41 H 4.847959 7.102635 6.268692 9.801407 6.920515 42 H 7.580116 9.971407 9.579857 13.921143 10.586346 43 H 6.474603 8.684655 8.601617 13.555060 9.808999 44 H 3.044607 4.662526 4.599592 9.535406 5.744016 45 H 2.631767 3.929826 3.455202 7.854335 4.314537 46 H 2.745159 4.782399 4.140473 8.473109 5.014391 47 H 2.699094 4.526521 4.395808 9.382219 5.560872 48 H 3.427879 5.713624 5.374972 10.150538 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015519 9.053858 8.999570 7.885051 6.674454 27 C 8.706636 9.618969 9.369382 8.139051 7.046769 28 C 10.083623 11.000453 10.732928 9.484253 8.412859 29 C 10.820387 11.833970 11.694228 10.505108 9.356420 30 C 10.279619 11.387060 11.407665 10.316516 9.085687 31 C 8.923632 10.050462 10.126487 9.084979 7.826005 32 H 8.965981 9.529674 9.243974 8.345910 7.705080 33 H 8.978170 10.028513 10.214725 9.380405 8.252650 34 H 5.149232 6.027614 5.844137 4.703385 3.517883 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909842 4.235142 5.267314 5.289049 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393441 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286409 9.087082 8.705363 7.418613 6.423755 42 H 11.894948 12.899869 12.734361 11.525833 10.396860 43 H 10.990498 12.148150 12.253521 11.212333 9.951668 44 H 6.707951 7.877692 8.206644 7.445526 6.197696 45 H 5.310478 6.355995 6.568134 5.796699 4.630933 46 H 6.362724 7.338456 7.212616 6.061710 4.842003 47 H 6.749227 7.894680 8.044738 7.085128 5.784549 48 H 7.780697 8.868324 8.852740 7.736718 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138627 5.137637 5.712853 6.259586 6.255156 33 H 3.393917 4.307527 4.737176 4.448536 3.558013 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709680 3.938221 4.876684 4.949829 4.038914 36 H 7.234983 8.256589 9.528853 9.938513 9.113524 37 H 8.326230 9.154231 10.513590 11.135741 10.472774 38 H 10.034480 10.646421 12.028814 12.830270 12.335221 39 H 8.101048 8.172788 9.469673 10.584665 10.536118 40 H 5.845645 6.097675 7.445877 8.444717 8.270194 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176230 5.237012 4.263449 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360049 3.611738 4.716630 5.485265 5.324357 47 H 3.995954 4.611069 5.522616 5.912999 5.448145 48 H 2.664147 3.038882 3.795294 4.214918 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717577 0.000000 33 H 2.932042 4.152755 0.000000 34 H 4.416204 5.388320 5.246274 0.000000 35 H 2.804264 7.004584 4.399249 3.488745 0.000000 36 H 7.763660 9.348784 8.016647 5.250524 5.199778 37 H 9.098699 9.414804 9.050724 5.696782 6.828827 38 H 10.984075 10.351001 10.832881 7.057621 8.936626 39 H 9.377341 8.350177 9.752901 4.963925 8.038064 40 H 7.067270 7.169810 7.724737 2.691026 5.585016 41 H 3.358322 5.064640 5.006815 3.154352 4.414026 42 H 3.376736 6.943162 5.222305 6.904330 5.947165 43 H 2.129381 6.933871 3.785081 6.532442 4.530474 44 H 2.971965 5.153377 2.541285 3.533726 2.451192 45 H 4.130997 4.682287 3.705190 2.395458 3.255566 46 H 4.353286 7.438497 6.391984 2.552890 3.054031 47 H 4.500953 8.579686 6.691642 3.837267 2.508572 48 H 3.199576 7.595261 5.774944 3.652582 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686201 2.449342 0.000000 39 H 6.304023 4.943502 4.291489 0.000000 40 H 4.768747 4.285793 4.942309 2.466012 0.000000 41 H 8.175889 8.844779 10.138232 7.348378 5.422664 42 H 10.993718 12.213746 13.900943 11.566677 9.466234 43 H 9.610334 11.099089 13.062633 11.485688 9.182420 44 H 5.522535 6.719437 8.685120 7.983130 5.777206 45 H 4.826442 5.503108 7.206575 6.318503 4.272274 46 H 5.800021 6.802149 8.358515 6.287301 3.970808 47 H 5.429699 6.936641 8.818348 7.499745 5.133076 48 H 6.718216 8.072408 9.857016 7.990497 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478322 7.181638 6.118503 1.767085 0.000000 46 H 3.371509 6.436931 6.187937 4.651638 4.331917 47 H 4.720208 6.816440 6.074746 4.766713 4.906405 48 H 3.315797 5.104011 4.705298 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500656191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102135112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000021 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 -0.000000003 0.000005719 0.000002249 2 9 0.000002920 0.000004286 0.000002000 3 9 -0.000002756 -0.000002439 -0.000001262 4 8 -0.000001011 -0.000001384 -0.000000704 5 7 0.000004857 -0.000001389 -0.000000062 6 7 0.000004435 -0.000003580 -0.000000699 7 7 0.000007608 -0.000003082 -0.000000455 8 7 -0.000001469 0.000001365 0.000000325 9 7 -0.000003632 -0.000007494 -0.000003298 10 6 0.000006236 -0.000004763 -0.000001137 11 6 0.000006296 -0.000001009 0.000000706 12 6 0.000003261 0.000000658 0.000000586 13 6 0.000000060 0.000000776 0.000000353 14 6 -0.000001093 0.000003185 0.000001012 15 6 -0.000004058 0.000003379 0.000000788 16 6 -0.000000693 0.000003090 0.000001282 17 6 -0.000000268 0.000004070 0.000001549 18 6 -0.000001038 0.000001705 0.000000344 19 6 -0.000003275 -0.000005829 -0.000002769 20 6 -0.000001606 -0.000000265 -0.000000351 21 6 -0.000000896 -0.000000023 -0.000000110 22 6 -0.000001335 -0.000001944 -0.000000882 23 6 -0.000002620 -0.000004040 -0.000001826 24 6 -0.000003433 -0.000004207 -0.000001968 25 6 -0.000002975 -0.000002313 -0.000001279 26 6 0.000000174 0.000000797 0.000000390 27 6 -0.000001276 -0.000000863 -0.000000482 28 6 -0.000001367 -0.000000723 -0.000000500 29 6 -0.000000068 0.000000996 0.000000409 30 6 0.000001345 0.000002759 0.000001234 31 6 0.000001400 0.000002673 0.000001174 32 1 0.000006620 -0.000006727 -0.000001785 33 1 0.000006835 0.000000951 0.000001160 34 1 -0.000001371 -0.000001189 -0.000000584 35 1 -0.000000108 0.000004777 0.000001825 36 1 0.000000093 0.000004872 0.000001902 37 1 0.000000144 0.000001535 0.000000619 38 1 -0.000000801 -0.000001724 -0.000000767 39 1 -0.000004457 -0.000005828 -0.000002799 40 1 -0.000003524 -0.000002507 -0.000001385 41 1 -0.000002293 -0.000002293 -0.000001153 42 1 -0.000000191 0.000001050 0.000000383 43 1 0.000002437 0.000004162 0.000001900 44 1 0.000004115 0.000002371 0.000001422 45 1 0.000003135 0.000000084 0.000000379 46 1 -0.000005068 0.000001775 0.000000073 47 1 -0.000005028 0.000005060 0.000001351 48 1 -0.000004258 0.000003518 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007608 RMS 0.000002803 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 0.000000053 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= -9.09D-13 DEPred=-1.74D-11 R= 5.23D-02 Trust test= 5.23D-02 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.79593663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 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0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00001 0.00001 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79722 D16 0.75026 -0.00000 0.00000 -0.00001 -0.00001 0.75025 D17 1.70801 -0.00000 0.00000 -0.00001 -0.00001 1.70801 D18 -0.43058 -0.00000 0.00000 -0.00001 -0.00001 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00001 -0.00001 -2.47756 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 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-0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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=-2.584062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103207 6.706994 2 9 0 -1.697897 11.030895 3.033315 3 9 0 2.321181 9.169569 -0.074197 4 8 0 1.177292 8.315289 4.492409 5 7 0 1.079638 11.286689 4.980746 6 7 0 2.365475 11.070320 5.325348 7 7 0 2.158510 13.025111 4.211839 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577082 4.015035 12.028563 10 6 0 2.968295 12.140109 4.843952 11 6 0 0.977189 12.448411 4.315619 12 6 0 0.046917 10.313814 5.240873 13 6 0 0.063477 9.133611 4.239533 14 6 0 -1.258148 8.319288 4.395902 15 6 0 -1.262551 7.089617 3.487108 16 6 0 -1.427920 7.895403 5.824344 17 6 0 -2.170530 7.374864 8.072309 18 6 0 -0.877211 7.027839 7.795480 19 6 0 2.820746 4.525167 11.313048 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209404 6.270649 10.078578 22 6 0 0.686339 5.659750 10.934053 23 6 0 1.889813 5.153201 10.432542 24 6 0 2.181399 5.264905 9.070377 25 6 0 1.275729 5.875547 8.223216 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221349 9.171547 1.995044 28 6 0 1.317742 9.627873 0.693662 29 6 0 0.424141 10.533349 0.153398 30 6 0 -0.604214 11.000356 0.960190 31 6 0 -0.697882 10.542421 2.259053 32 1 0 4.029002 12.289450 4.960028 33 1 0 0.037390 12.824343 3.946966 34 1 0 0.991748 7.853992 5.328311 35 1 0 -2.085140 8.975124 4.125334 36 1 0 -2.727358 7.232240 8.982040 37 1 0 -1.127638 6.672366 10.482496 38 1 0 0.464436 5.577796 11.987981 39 1 0 3.110728 4.872426 8.683974 40 1 0 1.494946 5.956798 7.169183 41 1 0 1.937655 8.464629 2.381734 42 1 0 0.534642 10.864779 -0.868137 43 1 0 -1.328734 11.713592 0.596330 44 1 0 -0.907550 10.831534 5.209480 45 1 0 0.199160 9.921060 6.243318 46 1 0 -0.412150 6.452176 3.721676 47 1 0 -2.178097 6.518179 3.627625 48 1 0 -1.197716 7.387444 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647023 4.215468 4.784575 0.000000 5 N 5.382625 3.401855 5.619259 3.012843 0.000000 6 N 6.202036 4.665400 5.724500 3.113802 1.348681 7 N 7.487703 4.498632 5.767302 4.819121 2.185702 8 N 2.551100 5.225483 7.390685 2.793615 4.523580 9 N 9.328367 12.568300 13.214511 9.002489 10.430048 10 C 7.364430 5.126608 5.781960 4.237986 2.077032 11 C 6.296998 3.287817 5.641596 4.141738 1.342568 12 C 3.966851 2.903772 5.893347 2.414963 1.442451 13 C 3.993453 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752968 3.991131 5.463720 2.909594 5.033112 16 C 1.731160 4.206428 7.104368 2.955924 4.301200 17 C 1.711866 6.243509 9.474281 4.990792 5.951784 18 C 2.538383 6.275045 8.760624 4.097413 5.467155 19 C 8.171580 11.458473 12.308102 7.974152 9.425905 20 C 3.975438 7.546970 9.488403 4.770953 6.242650 21 C 4.688189 8.631991 10.857551 6.108090 7.267060 22 C 6.059615 9.846595 11.669323 6.984820 8.201157 23 C 6.749030 10.107794 11.256503 6.766955 8.246098 24 C 6.283989 9.205525 9.944303 5.592036 7.362122 25 C 4.971899 7.896527 8.988360 4.458807 6.311301 26 C 5.204127 2.363726 3.615442 2.349641 2.869866 27 C 6.352222 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602983 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833870 2.344125 3.602732 4.781205 4.368320 31 C 5.531247 1.355772 4.055061 3.669369 3.334835 32 H 8.283932 6.171998 6.163906 4.913744 3.115238 33 H 6.208895 2.657524 5.894305 4.682783 2.125880 34 H 4.138692 4.753305 5.717100 0.972602 3.451367 35 H 2.844897 2.359799 6.090118 3.348669 4.011344 36 H 2.442361 7.132804 10.547816 6.047816 6.851433 37 H 4.410463 8.649408 11.383063 6.625182 7.512209 38 H 6.753030 10.705046 12.721811 8.011594 9.059320 39 H 7.106787 9.642590 9.787460 5.758533 7.679973 40 H 4.915185 7.283276 7.966876 3.581690 5.776631 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696824 2.323809 6.411247 3.345481 2.051440 45 H 3.624977 3.890331 6.706617 2.569227 2.057734 46 H 4.223782 4.805377 5.409619 2.567401 5.213752 47 H 3.538322 4.576942 6.401317 3.903343 5.931481 48 H 4.648433 3.724836 4.678733 3.271877 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688092 0.000000 9 N 9.807045 12.012285 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863061 0.000000 11 C 2.201369 1.318663 5.760554 11.720528 2.082952 12 C 2.440317 3.587320 3.289162 9.910066 3.468046 13 C 3.198285 4.419695 2.953875 9.960634 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691019 6.889049 3.133085 10.287446 6.726705 16 C 4.971814 6.463478 1.301537 8.865643 6.189136 17 C 6.463555 8.097476 2.300814 7.744381 7.716047 18 C 5.740925 7.617438 1.376349 6.843735 7.045193 19 C 8.882503 11.095710 6.465056 1.159414 9.992913 20 C 6.220568 8.289062 2.455743 5.377781 7.515899 21 C 7.229110 9.254641 3.729608 4.819514 8.482313 22 C 7.971909 10.079880 4.867801 3.501348 9.181051 23 C 7.830835 10.036748 5.070826 2.586422 9.011789 24 C 6.911004 9.155693 4.228668 3.501567 8.108656 25 C 6.047384 8.245406 2.849236 4.820622 7.316348 26 C 3.621253 4.165704 4.409946 11.310339 4.258531 27 C 4.000661 4.543391 5.167414 11.524348 4.469951 28 C 4.962954 4.962428 6.510103 12.848679 5.124507 29 C 5.550331 5.068319 7.178616 13.908594 5.572763 30 C 5.280015 4.722870 6.658383 13.739973 5.398655 31 C 4.366348 4.258649 5.336319 12.503016 4.761844 32 H 2.094531 2.144697 6.883061 10.891940 1.077440 33 H 3.224362 2.147002 6.088915 12.467780 3.140536 34 H 3.497414 5.417409 1.961281 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351136 8.954545 3.340556 7.705691 8.582040 37 H 7.624959 9.511954 4.075904 5.620153 8.858106 38 H 8.841519 10.899577 5.825722 3.483165 10.018504 39 H 7.088699 9.347351 4.861794 3.484090 8.221026 40 H 5.505057 7.690725 2.492030 5.631990 6.768367 41 H 3.954430 4.918949 4.919412 10.749321 4.542454 42 H 6.461691 5.754141 8.247090 14.916444 6.338541 43 H 6.035278 5.191614 7.413518 14.629790 6.057117 44 H 3.283769 3.899717 3.763634 10.633742 4.107086 45 H 2.618471 4.195365 2.695697 8.930877 3.814513 46 H 5.622652 7.074746 2.924628 9.531946 6.711147 47 H 6.651939 7.841405 3.442844 10.486352 7.718219 48 H 5.879865 6.795542 4.132807 11.228153 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503807 1.499649 2.477763 17 C 7.054200 4.644517 4.772228 3.903888 4.682933 18 C 6.703047 4.263527 4.238388 3.656512 4.326011 19 C 10.730355 8.835942 8.881154 8.881421 9.192119 20 C 7.544426 5.242689 5.249812 4.912713 5.438187 21 C 8.531379 6.310013 6.508875 6.131034 6.725124 22 C 9.485472 7.381156 7.567844 7.321310 7.829411 23 C 9.563980 7.548617 7.585020 7.508314 7.869318 24 C 8.698311 6.686748 6.541371 6.558235 6.809057 25 C 7.652515 5.486581 5.287180 5.200071 5.508861 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635859 2.525834 3.555050 3.567976 28 C 4.603259 4.771021 3.793505 4.696189 4.572090 29 C 4.614911 5.106162 4.334264 5.072574 5.081127 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702402 4.709086 5.898170 34 H 4.704726 2.636490 1.919518 2.479500 3.009346 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918813 5.584714 5.821971 4.936893 5.688609 37 H 8.707661 6.489555 6.815502 6.306822 7.009119 38 H 10.311809 8.253948 8.534813 8.253650 8.805278 39 H 9.001670 7.130959 6.869970 7.025346 7.144853 40 H 7.109989 4.979835 4.552372 4.566396 4.737588 41 H 4.531327 3.894747 2.722406 3.780365 3.654290 42 H 5.438296 6.153165 5.413616 6.115859 6.037377 43 H 4.437381 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734811 27 C 4.828117 7.187912 6.530276 10.534331 7.363074 28 C 6.071575 8.466908 7.874886 11.877205 8.739274 29 C 6.522922 8.911650 8.507852 12.898828 9.517894 30 C 5.829170 8.135096 7.910539 12.682276 9.047107 31 C 4.500107 6.782040 6.560219 11.426413 7.714705 32 H 7.059227 8.501392 7.732740 10.104694 8.038706 33 H 5.474133 7.182632 7.017622 11.440392 8.010770 34 H 2.470336 4.214154 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718479 2.721971 4.570559 2.155810 38 H 6.851477 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667716 3.397226 40 H 3.756318 4.032650 2.677033 4.580276 2.144399 41 H 4.847956 7.102635 6.268691 9.801407 6.920514 42 H 7.580115 9.971411 9.579859 13.921143 10.586348 43 H 6.474607 8.684667 8.601623 13.555061 9.809004 44 H 3.044619 4.662561 4.599610 9.535407 5.744028 45 H 2.631770 3.929855 3.455215 7.854333 4.314545 46 H 2.745161 4.782391 4.140477 8.473129 5.014402 47 H 2.699090 4.526498 4.395802 9.382231 5.560873 48 H 3.427878 5.713613 5.374973 10.150554 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885035 6.674437 27 C 8.706652 9.618983 9.369383 8.139035 7.046752 28 C 10.083639 11.000467 10.732928 9.484237 8.412842 29 C 10.820405 11.833986 11.694229 10.505093 9.356404 30 C 10.279640 11.387078 11.407667 10.316501 9.085671 31 C 8.923655 10.050481 10.126489 9.084964 7.825989 32 H 8.966024 9.529706 9.243949 8.345828 7.705003 33 H 8.978222 10.028555 10.214724 9.380364 8.252610 34 H 5.149249 6.027629 5.844139 4.703370 3.517863 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909836 4.235139 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286423 9.087095 8.705363 7.418597 6.423737 42 H 11.894965 12.899885 12.734362 11.525817 10.396844 43 H 10.990520 12.148170 12.253524 11.212318 9.951653 44 H 6.707994 7.877725 8.206648 7.445501 6.197671 45 H 5.310522 6.356029 6.568134 5.796664 4.630894 46 H 6.362724 7.338460 7.212635 6.061742 4.842035 47 H 6.749208 7.894668 8.044747 7.085157 5.784579 48 H 7.780696 8.868328 8.852755 7.736742 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137642 5.712864 6.259601 6.255171 33 H 3.393908 4.307514 4.737163 4.448526 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709682 3.938222 4.876686 4.949831 4.038916 36 H 7.234993 8.256593 9.528857 9.938520 9.113535 37 H 8.326265 9.154261 10.513619 11.135774 10.472812 38 H 10.034506 10.646444 12.028837 12.830296 12.335249 39 H 8.101018 8.172759 9.469644 10.584636 10.536089 40 H 5.845608 6.097638 7.445842 8.444684 8.270161 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611726 4.716614 5.485250 5.324344 47 H 3.995952 4.611065 5.522611 5.912993 5.448141 48 H 2.664144 3.038881 3.795289 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388306 5.246266 0.000000 35 H 2.804266 7.004584 4.399254 3.488744 0.000000 36 H 7.763674 9.348816 8.016696 5.250529 5.199777 37 H 9.098738 9.414893 9.050815 5.696811 6.828837 38 H 10.984103 10.351065 10.832947 7.057643 8.936632 39 H 9.377311 8.350044 9.752827 4.963897 8.038058 40 H 7.067235 7.169679 7.724657 2.690978 5.585009 41 H 3.358322 5.064641 5.006802 3.154352 4.414026 42 H 3.376736 6.943181 5.222295 6.904329 5.947168 43 H 2.129381 6.933888 3.785079 6.532442 4.530477 44 H 2.971964 5.153377 2.541288 3.533725 2.451193 45 H 4.130997 4.682285 3.705193 2.395456 3.255561 46 H 4.353277 7.438490 6.391976 2.552900 3.054031 47 H 4.500950 8.579683 6.691642 3.837271 2.508573 48 H 3.199568 7.595264 5.774935 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844804 10.138252 7.348350 5.422626 42 H 10.993724 12.213778 13.900967 11.566648 9.466202 43 H 9.610348 11.099129 13.062663 11.485658 9.182387 44 H 5.522574 6.719509 8.685170 7.983084 5.777151 45 H 4.826475 5.503184 7.206627 6.318444 4.272197 46 H 5.800010 6.802138 8.358513 6.287343 3.970859 47 H 5.429671 6.936605 8.818325 7.499789 5.133130 48 H 6.718202 8.072399 9.857015 7.990529 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478324 7.181640 6.118505 1.767085 0.000000 46 H 3.371498 6.436915 6.187925 4.651640 4.331921 47 H 4.720204 6.816433 6.074742 4.766716 4.906404 48 H 3.315800 5.104002 4.705286 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495262669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096741690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000024 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000129 0.000005724 0.000002153 2 9 0.000002895 0.000004317 0.000002026 3 9 -0.000002764 -0.000002422 -0.000001286 4 8 -0.000001153 -0.000001290 -0.000000569 5 7 0.000004725 -0.000001078 0.000000283 6 7 0.000004744 -0.000003898 -0.000001127 7 7 0.000007186 -0.000003014 -0.000000149 8 7 -0.000001523 0.000001151 0.000000441 9 7 -0.000003630 -0.000007457 -0.000003334 10 6 0.000006279 -0.000004786 -0.000000926 11 6 0.000006549 -0.000000941 0.000000095 12 6 0.000003067 0.000000536 0.000000641 13 6 0.000000488 0.000000812 0.000000296 14 6 -0.000001174 0.000003203 0.000001145 15 6 -0.000004051 0.000003389 0.000000842 16 6 -0.000001042 0.000003204 0.000001027 17 6 -0.000000151 0.000003980 0.000001533 18 6 -0.000001066 0.000001739 0.000000569 19 6 -0.000003199 -0.000005966 -0.000002610 20 6 -0.000001692 -0.000000187 -0.000000254 21 6 -0.000000832 -0.000000042 -0.000000155 22 6 -0.000001444 -0.000001815 -0.000000907 23 6 -0.000002711 -0.000003957 -0.000001887 24 6 -0.000003481 -0.000004220 -0.000002149 25 6 -0.000002891 -0.000002397 -0.000001244 26 6 0.000000126 0.000000929 0.000000289 27 6 -0.000001299 -0.000000855 -0.000000468 28 6 -0.000001336 -0.000000786 -0.000000425 29 6 -0.000000094 0.000001068 0.000000366 30 6 0.000001377 0.000002732 0.000001239 31 6 0.000001511 0.000002561 0.000001204 32 1 0.000006616 -0.000006695 -0.000001799 33 1 0.000006927 0.000000823 0.000001197 34 1 -0.000001284 -0.000001187 -0.000000658 35 1 -0.000000146 0.000004776 0.000001827 36 1 0.000000143 0.000004864 0.000001906 37 1 0.000000173 0.000001608 0.000000638 38 1 -0.000000781 -0.000001697 -0.000000742 39 1 -0.000004430 -0.000005870 -0.000002807 40 1 -0.000003524 -0.000002542 -0.000001400 41 1 -0.000002322 -0.000002251 -0.000001166 42 1 -0.000000187 0.000001050 0.000000377 43 1 0.000002414 0.000004171 0.000001904 44 1 0.000004061 0.000002319 0.000001390 45 1 0.000003143 0.000000063 0.000000424 46 1 -0.000005084 0.000001774 0.000000064 47 1 -0.000005012 0.000005052 0.000001340 48 1 -0.000004253 0.000003506 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002803 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 0.000000045 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= 3.41D-11 DEPred=-2.58D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.20272165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 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1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.235775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103218 6.706993 2 9 0 -1.697898 11.030887 3.033317 3 9 0 2.321192 9.169585 -0.074195 4 8 0 1.177296 8.315287 4.492408 5 7 0 1.079629 11.286689 4.980748 6 7 0 2.365469 11.070325 5.325340 7 7 0 2.158484 13.025126 4.211851 8 7 0 -0.480522 7.326296 6.511772 9 7 0 3.577074 4.015024 12.028562 10 6 0 2.968279 12.140124 4.843952 11 6 0 0.977168 12.448416 4.315630 12 6 0 0.046915 10.313807 5.240874 13 6 0 0.063481 9.133606 4.239532 14 6 0 -1.258144 8.319279 4.395897 15 6 0 -1.262539 7.089606 3.487105 16 6 0 -1.427918 7.895396 5.824339 17 6 0 -2.170524 7.374877 8.072310 18 6 0 -0.877209 7.027840 7.795478 19 6 0 2.820739 4.525159 11.313047 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209384 6.270690 10.078583 22 6 0 0.686356 5.659788 10.934059 23 6 0 1.889809 5.153196 10.432541 24 6 0 2.181377 5.264859 9.070368 25 6 0 1.275709 5.875504 8.223207 26 6 0 0.192787 9.629638 2.811920 27 6 0 1.221356 9.171553 1.995044 28 6 0 1.317750 9.627883 0.693664 29 6 0 0.424147 10.533359 0.153402 30 6 0 -0.604211 11.000359 0.960193 31 6 0 -0.697880 10.542420 2.259055 32 1 0 4.028985 12.289471 4.960024 33 1 0 0.037365 12.824344 3.946984 34 1 0 0.991753 7.853985 5.328308 35 1 0 -2.085136 8.975112 4.125325 36 1 0 -2.727348 7.232262 8.982044 37 1 0 -1.127601 6.672443 10.482505 38 1 0 0.464468 5.577867 11.987993 39 1 0 3.110689 4.872347 8.683960 40 1 0 1.494911 5.956725 7.169168 41 1 0 1.937664 8.464636 2.381734 42 1 0 0.534648 10.864792 -0.868132 43 1 0 -1.328733 11.713594 0.596335 44 1 0 -0.907557 10.831520 5.209484 45 1 0 0.199161 9.921051 6.243318 46 1 0 -0.412139 6.452167 3.721678 47 1 0 -2.178085 6.518168 3.627616 48 1 0 -1.197698 7.387433 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382606 3.401849 5.619258 3.012846 0.000000 6 N 6.202023 4.665391 5.724487 3.113802 1.348681 7 N 7.487679 4.498624 5.767310 4.819131 2.185702 8 N 2.551100 5.225481 7.390689 2.793618 4.523585 9 N 9.328366 12.568297 13.214517 9.002489 10.430054 10 C 7.364413 5.126598 5.781954 4.237992 2.077032 11 C 6.296972 3.287810 5.641604 4.141745 1.342568 12 C 3.966833 2.903771 5.893347 2.414963 1.442451 13 C 3.993447 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789334 2.437355 3.822663 15 C 3.752978 3.991134 5.463725 2.909592 5.033113 16 C 1.731159 4.206423 7.104371 2.955925 4.301198 17 C 1.711866 6.243496 9.474283 4.990789 5.951766 18 C 2.538383 6.275038 8.760627 4.097412 5.467148 19 C 8.171579 11.458470 12.308108 7.974152 9.425910 20 C 3.975438 7.546963 9.488407 4.770952 6.242646 21 C 4.688189 8.631971 10.857546 6.108078 7.267029 22 C 6.059615 9.846578 11.669319 6.984809 8.201133 23 C 6.749029 10.107790 11.256508 6.766955 8.246100 24 C 6.283987 9.205533 9.944318 5.592049 7.362151 25 C 4.971897 7.896536 8.988375 4.458822 6.311332 26 C 5.204122 2.363726 3.615442 2.349642 2.869864 27 C 6.352220 3.613472 2.343372 2.640447 3.661737 28 C 7.503064 4.066513 1.344076 4.021578 4.602981 29 C 7.740949 3.611719 2.347437 4.930928 4.929547 30 C 6.833862 2.344125 3.602732 4.781205 4.368314 31 C 5.531238 1.355772 4.055061 3.669369 3.334830 32 H 8.283918 6.171987 6.163896 4.913750 3.115238 33 H 6.208864 2.657520 5.894320 4.682790 2.125880 34 H 4.138691 4.753305 5.717101 0.972602 3.451373 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132789 10.547817 6.047812 6.851411 37 H 4.410463 8.649375 11.383049 6.625161 7.512154 38 H 6.753030 10.705021 12.721801 8.011579 9.059280 39 H 7.106786 9.642608 9.787483 5.758555 7.680024 40 H 4.915182 7.283297 7.966901 3.581723 5.776691 41 H 6.501270 4.497501 2.583724 2.248424 3.931295 42 H 8.764896 4.498128 2.587625 5.970625 5.889346 43 H 7.269936 2.557587 4.499282 5.745264 5.020511 44 H 3.696797 2.323809 6.411248 3.345480 2.051440 45 H 3.624962 3.890331 6.706615 2.569225 2.057735 46 H 4.223789 4.805382 5.409631 2.567401 5.213754 47 H 3.538340 4.576943 6.401321 3.903343 5.931481 48 H 4.648444 3.724843 4.678734 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688098 0.000000 9 N 9.807061 12.012297 7.606811 0.000000 10 C 1.318932 1.355930 6.152137 10.863079 0.000000 11 C 2.201369 1.318663 5.760557 11.720534 2.082952 12 C 2.440317 3.587320 3.289163 9.910065 3.468047 13 C 3.198282 4.419698 2.953876 9.960633 4.224017 14 C 4.643564 5.818266 2.463258 10.008172 5.715090 15 C 5.691017 6.889053 3.133080 10.287439 6.726706 16 C 4.971816 6.463476 1.301537 8.865643 6.189137 17 C 6.463545 8.097454 2.300814 7.744380 7.716033 18 C 5.740925 7.617430 1.376349 6.843734 7.045191 19 C 8.882518 11.095720 6.465055 1.159414 9.992930 20 C 6.220573 8.289060 2.455743 5.377780 7.515902 21 C 7.229086 9.254606 3.729606 4.819514 8.482284 22 C 7.971892 10.079852 4.867799 3.501348 9.181030 23 C 7.830848 10.036754 5.070825 2.586423 9.011802 24 C 6.911046 9.155733 4.228669 3.501567 8.108703 25 C 6.047427 8.245444 2.849238 4.820622 7.316393 26 C 3.621243 4.165706 4.409947 11.310339 4.258526 27 C 4.000650 4.543398 5.167417 11.524351 4.469947 28 C 4.962940 4.962432 6.510106 12.848683 5.124499 29 C 5.550316 5.068318 7.178618 13.908597 5.572752 30 C 5.280000 4.722865 6.658384 13.739973 5.398642 31 C 4.366336 4.258645 5.336319 12.503015 4.761835 32 H 2.094531 2.144697 6.883073 10.891966 1.077440 33 H 3.224362 2.147002 6.088914 12.467780 3.140536 34 H 3.497420 5.417419 1.961285 8.143397 4.744706 35 H 5.063382 5.866721 3.314893 10.914406 6.005891 36 H 7.351123 8.954517 3.340556 7.705688 8.582021 37 H 7.624910 9.511889 4.075899 5.620154 8.858049 38 H 8.841485 10.899529 5.825719 3.483165 10.018463 39 H 7.088767 9.347419 4.861797 3.484089 8.221102 40 H 5.505132 7.690796 2.492033 5.631990 6.768446 41 H 3.954422 4.918959 4.919417 10.749326 4.542455 42 H 6.461675 5.754139 8.247092 14.916447 6.338528 43 H 6.035263 5.191605 7.413518 14.629789 6.057102 44 H 3.283770 3.899716 3.763629 10.633736 4.107086 45 H 2.618474 4.195364 2.695699 8.930874 3.814514 46 H 5.622652 7.074755 2.924620 9.531936 6.711153 47 H 6.651938 7.841407 3.442840 10.486347 7.718220 48 H 5.879859 6.795546 4.132802 11.228144 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365690 2.892105 2.503807 1.499649 2.477764 17 C 7.054177 4.644499 4.772221 3.903889 4.682940 18 C 6.703036 4.263517 4.238384 3.656512 4.326012 19 C 10.730359 8.835940 8.881154 8.881419 9.192113 20 C 7.544420 5.242682 5.249809 4.912712 5.438185 21 C 8.531344 6.309984 6.508860 6.131030 6.725128 22 C 9.485443 7.381133 7.567832 7.321306 7.829412 23 C 9.563981 7.548613 7.585018 7.508312 7.869312 24 C 8.698341 6.686765 6.541381 6.558236 6.809045 25 C 7.652545 5.486599 5.287192 5.200072 5.508849 26 C 3.289666 2.527683 1.516853 2.516192 3.004265 27 C 4.022758 3.635859 2.525835 3.555051 3.567980 28 C 4.603264 4.771021 3.793505 4.696191 4.572095 29 C 4.614913 5.106161 4.334264 5.072575 5.081133 30 C 3.982033 4.384011 3.832055 4.406800 4.702411 31 C 3.266207 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118967 6.635842 7.563618 33 H 1.077243 2.824365 3.702406 4.709085 5.898174 34 H 4.704734 2.636491 1.919519 2.479501 3.009342 35 H 4.634411 2.753578 2.157480 1.089607 2.153863 36 H 7.918783 5.584694 5.821964 4.936893 5.688618 37 H 8.707598 6.489508 6.815477 6.306815 7.009127 38 H 10.311763 8.253913 8.534795 8.253645 8.805283 39 H 9.001724 7.130991 6.869989 7.025349 7.144836 40 H 7.110048 4.979877 4.552399 4.566399 4.737567 41 H 4.531337 3.894747 2.722406 3.780366 3.654292 42 H 5.438298 6.153164 5.413616 6.115860 6.037383 43 H 4.437375 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272438 1.087350 2.157230 2.846467 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722769 10.258217 6.734809 27 C 4.828119 7.187911 6.530277 10.534334 7.363075 28 C 6.071576 8.466907 7.874886 11.877209 8.739275 29 C 6.522922 8.911646 8.507850 12.898830 9.517894 30 C 5.829168 8.135089 7.910535 12.682275 9.047104 31 C 4.500105 6.782031 6.560214 11.426412 7.714701 32 H 7.059230 8.501381 7.732742 10.104717 8.038713 33 H 5.474124 7.182602 7.017607 11.440391 8.010759 34 H 2.470338 4.214153 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774101 5.691208 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718482 2.721970 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032646 2.677032 4.580277 2.144399 41 H 4.847959 7.102636 6.268694 9.801411 6.920517 42 H 7.580115 9.971408 9.579858 13.921146 10.586347 43 H 6.474604 8.684658 8.601618 13.555060 9.809000 44 H 3.044609 4.662536 4.599594 9.535401 5.744015 45 H 2.631769 3.929837 3.455205 7.854329 4.314536 46 H 2.745159 4.782396 4.140475 8.473119 5.014397 47 H 2.699093 4.526513 4.395807 9.382227 5.560875 48 H 3.427879 5.713620 5.374973 10.150546 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999571 7.885046 6.674449 27 C 8.706643 9.618976 9.369385 8.139048 7.046766 28 C 10.083630 11.000460 10.732931 9.484250 8.412856 29 C 10.820394 11.833977 11.694230 10.505105 9.356416 30 C 10.279625 11.387066 11.407666 10.316511 9.085682 31 C 8.923638 10.050467 10.126487 9.084974 7.825999 32 H 8.965999 9.529688 9.243968 8.345883 7.705055 33 H 8.978183 10.028522 10.214720 9.380387 8.252633 34 H 5.149239 6.027620 5.844139 4.703381 3.517877 35 H 6.802472 8.064205 8.377840 7.511495 6.139665 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705367 7.418611 6.423753 42 H 11.894954 12.899876 12.734363 11.525830 10.396856 43 H 10.990504 12.148155 12.253521 11.212327 9.951663 44 H 6.707961 7.877698 8.206640 7.445512 6.197682 45 H 5.310490 6.356003 6.568129 5.796682 4.630915 46 H 6.362726 7.338459 7.212626 6.061725 4.842017 47 H 6.749222 7.894678 8.044745 7.085142 5.784563 48 H 7.780698 8.868327 8.852748 7.736729 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138627 5.137636 5.712852 6.259586 6.255156 33 H 3.393917 4.307527 4.737177 4.448537 3.558014 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234987 8.256591 9.528855 9.938515 9.113527 37 H 8.326242 9.154242 10.513600 11.135752 10.472785 38 H 10.034489 10.646431 12.028824 12.830279 12.335229 39 H 8.101039 8.172781 9.469667 10.584658 10.536109 40 H 5.845633 6.097665 7.445868 8.444708 8.270184 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237012 4.263449 45 H 3.443755 4.433336 5.668849 6.124755 5.451763 46 H 3.360047 3.611736 4.716626 5.485262 5.324354 47 H 3.995953 4.611068 5.522615 5.912997 5.448144 48 H 2.664146 3.038881 3.795292 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717577 0.000000 33 H 2.932042 4.152755 0.000000 34 H 4.416204 5.388316 5.246273 0.000000 35 H 2.804264 7.004583 4.399250 3.488745 0.000000 36 H 7.763664 9.348800 8.016661 5.250528 5.199778 37 H 9.098710 9.414839 9.050749 5.696793 6.828829 38 H 10.984083 10.351027 10.832897 7.057630 8.936627 39 H 9.377331 8.350132 9.752872 4.963916 8.038062 40 H 7.067258 7.169765 7.724707 2.691009 5.585014 41 H 3.358322 5.064640 5.006816 3.154353 4.414025 42 H 3.376736 6.943163 5.222306 6.904330 5.947165 43 H 2.129381 6.933871 3.785081 6.532442 4.530474 44 H 2.971965 5.153378 2.541285 3.533724 2.451192 45 H 4.130997 4.682287 3.705190 2.395456 3.255566 46 H 4.353284 7.438495 6.391984 2.552894 3.054031 47 H 4.500952 8.579684 6.691642 3.837269 2.508572 48 H 3.199575 7.595260 5.774943 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844790 10.138242 7.348373 5.422654 42 H 10.993720 12.213756 13.900952 11.566670 9.466226 43 H 9.610337 11.099100 13.062641 11.485678 9.182409 44 H 5.522546 6.719457 8.685131 7.983109 5.777183 45 H 4.826455 5.503132 7.206589 6.318477 4.272242 46 H 5.800016 6.802146 8.358516 6.287320 3.970830 47 H 5.429689 6.936629 8.818342 7.499765 5.133099 48 H 6.718211 8.072405 9.857017 7.990511 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371507 6.436927 6.187934 4.651638 4.331918 47 H 4.720207 6.816438 6.074744 4.766713 4.906405 48 H 3.315797 5.104009 4.705296 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499177925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100656874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000018 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000094 0.000005685 0.000002273 2 9 0.000002897 0.000004292 0.000002019 3 9 -0.000002766 -0.000002432 -0.000001253 4 8 -0.000001018 -0.000001366 -0.000000718 5 7 0.000004773 -0.000001477 0.000000010 6 7 0.000004443 -0.000003557 -0.000000754 7 7 0.000007673 -0.000003121 -0.000000375 8 7 -0.000001430 0.000001379 0.000000211 9 7 -0.000003666 -0.000007465 -0.000003336 10 6 0.000006245 -0.000004669 -0.000001177 11 6 0.000006381 -0.000000983 0.000000650 12 6 0.000003239 0.000000655 0.000000584 13 6 0.000000087 0.000000745 0.000000375 14 6 -0.000001117 0.000003182 0.000001039 15 6 -0.000004065 0.000003402 0.000000802 16 6 -0.000000761 0.000003148 0.000001182 17 6 -0.000000382 0.000004097 0.000001578 18 6 -0.000001105 0.000001709 0.000000419 19 6 -0.000003210 -0.000005883 -0.000002694 20 6 -0.000001584 -0.000000292 -0.000000296 21 6 -0.000000909 -0.000000027 -0.000000076 22 6 -0.000001352 -0.000001931 -0.000000876 23 6 -0.000002645 -0.000004020 -0.000001848 24 6 -0.000003419 -0.000004219 -0.000001986 25 6 -0.000002937 -0.000002326 -0.000001295 26 6 0.000000163 0.000000792 0.000000410 27 6 -0.000001265 -0.000000868 -0.000000504 28 6 -0.000001362 -0.000000724 -0.000000503 29 6 -0.000000064 0.000000993 0.000000410 30 6 0.000001356 0.000002756 0.000001215 31 6 0.000001418 0.000002669 0.000001172 32 1 0.000006584 -0.000006732 -0.000001792 33 1 0.000006803 0.000000948 0.000001151 34 1 -0.000001373 -0.000001185 -0.000000597 35 1 -0.000000095 0.000004767 0.000001830 36 1 0.000000116 0.000004871 0.000001881 37 1 0.000000159 0.000001546 0.000000620 38 1 -0.000000792 -0.000001719 -0.000000759 39 1 -0.000004451 -0.000005838 -0.000002795 40 1 -0.000003524 -0.000002511 -0.000001403 41 1 -0.000002289 -0.000002294 -0.000001145 42 1 -0.000000190 0.000001049 0.000000388 43 1 0.000002434 0.000004163 0.000001905 44 1 0.000004105 0.000002380 0.000001419 45 1 0.000003135 0.000000076 0.000000393 46 1 -0.000005060 0.000001765 0.000000070 47 1 -0.000005018 0.000005059 0.000001346 48 1 -0.000004255 0.000003509 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007673 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000045 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.27D-12 DEPred=-1.24D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.23076114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.481983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103203 6.706993 2 9 0 -1.697896 11.030897 3.033317 3 9 0 2.321178 9.169567 -0.074199 4 8 0 1.177291 8.315288 4.492407 5 7 0 1.079641 11.286687 4.980746 6 7 0 2.365477 11.070317 5.325346 7 7 0 2.158514 13.025109 4.211839 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015040 12.028565 10 6 0 2.968298 12.140106 4.843951 11 6 0 0.977192 12.448410 4.315619 12 6 0 0.046919 10.313813 5.240873 13 6 0 0.063477 9.133610 4.239533 14 6 0 -1.258149 8.319289 4.395903 15 6 0 -1.262554 7.089618 3.487108 16 6 0 -1.427920 7.895403 5.824344 17 6 0 -2.170532 7.374860 8.072308 18 6 0 -0.877212 7.027838 7.795480 19 6 0 2.820747 4.525171 11.313050 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209407 6.270644 10.078577 22 6 0 0.686335 5.659746 10.934052 23 6 0 1.889814 5.153204 10.432544 24 6 0 2.181403 5.264913 9.070379 25 6 0 1.275732 5.875554 8.223218 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221348 9.171546 1.995042 28 6 0 1.317740 9.627872 0.693660 29 6 0 0.424139 10.533350 0.153398 30 6 0 -0.604215 11.000358 0.960190 31 6 0 -0.697882 10.542422 2.259054 32 1 0 4.029006 12.289446 4.960027 33 1 0 0.037393 12.824343 3.946967 34 1 0 0.991748 7.853991 5.328310 35 1 0 -2.085140 8.975126 4.125335 36 1 0 -2.727360 7.232234 8.982038 37 1 0 -1.127644 6.672356 10.482493 38 1 0 0.464430 5.577788 11.987980 39 1 0 3.110735 4.872440 8.683978 40 1 0 1.494952 5.956809 7.169186 41 1 0 1.937653 8.464627 2.381732 42 1 0 0.534639 10.864780 -0.868137 43 1 0 -1.328734 11.713595 0.596332 44 1 0 -0.907548 10.831534 5.209481 45 1 0 0.199161 9.921059 6.243318 46 1 0 -0.412153 6.452176 3.721675 47 1 0 -2.178100 6.518181 3.627625 48 1 0 -1.197719 7.387446 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382629 3.401855 5.619260 3.012843 0.000000 6 N 6.202040 4.665399 5.724500 3.113801 1.348681 7 N 7.487708 4.498632 5.767303 4.819121 2.185702 8 N 2.551100 5.225482 7.390685 2.793615 4.523579 9 N 9.328367 12.568299 13.214513 9.002489 10.430044 10 C 7.364434 5.126607 5.781960 4.237986 2.077032 11 C 6.297002 3.287816 5.641597 4.141738 1.342568 12 C 3.966855 2.903772 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752965 3.991131 5.463719 2.909594 5.033112 16 C 1.731160 4.206428 7.104368 2.955924 4.301201 17 C 1.711866 6.243510 9.474281 4.990793 5.951787 18 C 2.538383 6.275045 8.760625 4.097414 5.467156 19 C 8.171580 11.458472 12.308104 7.974152 9.425902 20 C 3.975438 7.546969 9.488404 4.770953 6.242649 21 C 4.688189 8.631992 10.857553 6.108092 7.267063 22 C 6.059615 9.846595 11.669325 6.984822 8.201159 23 C 6.749030 10.107793 11.256504 6.766955 8.246095 24 C 6.283989 9.205522 9.944304 5.592035 7.362115 25 C 4.971899 7.896524 8.988360 4.458805 6.311295 26 C 5.204128 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833871 2.344125 3.602732 4.781205 4.368320 31 C 5.531248 1.355772 4.055061 3.669369 3.334835 32 H 8.283936 6.171998 6.163907 4.913744 3.115238 33 H 6.208899 2.657524 5.894306 4.682783 2.125880 34 H 4.138693 4.753305 5.717100 0.972602 3.451366 35 H 2.844897 2.359800 6.090117 3.348669 4.011344 36 H 2.442361 7.132805 10.547816 6.047817 6.851436 37 H 4.410463 8.649410 11.383066 6.625186 7.512216 38 H 6.753029 10.705047 12.721814 8.011597 9.059323 39 H 7.106788 9.642587 9.787459 5.758530 7.679963 40 H 4.915185 7.283272 7.966874 3.581686 5.776621 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696828 2.323808 6.411247 3.345481 2.051440 45 H 3.624981 3.890330 6.706617 2.569227 2.057735 46 H 4.223780 4.805377 5.409618 2.567401 5.213751 47 H 3.538318 4.576943 6.401316 3.903343 5.931481 48 H 4.648432 3.724836 4.678732 3.271877 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688091 0.000000 9 N 9.807042 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152126 10.863056 0.000000 11 C 2.201369 1.318663 5.760553 11.720524 2.082952 12 C 2.440317 3.587320 3.289161 9.910064 3.468047 13 C 3.198285 4.419695 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715089 15 C 5.691019 6.889049 3.133086 10.287449 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189136 17 C 6.463558 8.097479 2.300814 7.744381 7.716050 18 C 5.740926 7.617438 1.376349 6.843735 7.045194 19 C 8.882500 11.095706 6.465057 1.159414 9.992910 20 C 6.220568 8.289061 2.455743 5.377781 7.515898 21 C 7.229114 9.254645 3.729609 4.819514 8.482317 22 C 7.971912 10.079882 4.867802 3.501348 9.181054 23 C 7.830833 10.036745 5.070826 2.586422 9.011786 24 C 6.910996 9.155685 4.228668 3.501567 8.108648 25 C 6.047377 8.245399 2.849236 4.820622 7.316340 26 C 3.621252 4.165704 4.409946 11.310339 4.258531 27 C 4.000661 4.543392 5.167414 11.524349 4.469951 28 C 4.962954 4.962429 6.510103 12.848680 5.124507 29 C 5.550331 5.068319 7.178616 13.908595 5.572764 30 C 5.280014 4.722870 6.658383 13.739972 5.398655 31 C 4.366347 4.258650 5.336319 12.503016 4.761844 32 H 2.094531 2.144697 6.883059 10.891936 1.077440 33 H 3.224362 2.147002 6.088914 12.467776 3.140536 34 H 3.497413 5.417408 1.961281 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351140 8.954549 3.340556 7.705691 8.582045 37 H 7.624967 9.511961 4.075905 5.620153 8.858115 38 H 8.841524 10.899581 5.825723 3.483165 10.018509 39 H 7.088688 9.347339 4.861795 3.484090 8.221013 40 H 5.505045 7.690714 2.492030 5.631990 6.768355 41 H 3.954430 4.918949 4.919413 10.749323 4.542455 42 H 6.461691 5.754142 8.247090 14.916445 6.338541 43 H 6.035278 5.191614 7.413518 14.629789 6.057117 44 H 3.283769 3.899718 3.763633 10.633739 4.107086 45 H 2.618471 4.195365 2.695695 8.930874 3.814514 46 H 5.622652 7.074746 2.924630 9.531950 6.711147 47 H 6.651939 7.841405 3.442845 10.486355 7.718219 48 H 5.879865 6.795542 4.132808 11.228156 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503807 1.499649 2.477763 17 C 7.054203 4.644519 4.772229 3.903888 4.682932 18 C 6.703047 4.263528 4.238388 3.656513 4.326012 19 C 10.730352 8.835940 8.881154 8.881421 9.192122 20 C 7.544425 5.242689 5.249812 4.912713 5.438189 21 C 8.531382 6.310015 6.508877 6.131035 6.725124 22 C 9.485474 7.381157 7.567845 7.321311 7.829412 23 C 9.563978 7.548615 7.585020 7.508315 7.869320 24 C 8.698304 6.686743 6.541369 6.558236 6.809061 25 C 7.652509 5.486576 5.287177 5.200071 5.508865 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525834 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106162 4.334264 5.072574 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702402 4.709086 5.898170 34 H 4.704726 2.636489 1.919518 2.479500 3.009347 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918817 5.584717 5.821972 4.936893 5.688608 37 H 8.707668 6.489560 6.815505 6.306822 7.009118 38 H 10.311813 8.253951 8.534815 8.253650 8.805279 39 H 9.001660 7.130952 6.869967 7.025347 7.144857 40 H 7.109979 4.979827 4.552368 4.566396 4.737593 41 H 4.531328 3.894747 2.722406 3.780364 3.654289 42 H 5.438296 6.153165 5.413616 6.115859 6.037376 43 H 4.437381 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772091 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828117 7.187913 6.530277 10.534332 7.363075 28 C 6.071574 8.466909 7.874886 11.877206 8.739274 29 C 6.522922 8.911650 8.507852 12.898828 9.517894 30 C 5.829170 8.135097 7.910539 12.682275 9.047107 31 C 4.500107 6.782041 6.560219 11.426413 7.714705 32 H 7.059228 8.501395 7.732741 10.104690 8.038705 33 H 5.474133 7.182634 7.017622 11.440389 8.010769 34 H 2.470336 4.214155 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032651 2.677034 4.580276 2.144399 41 H 4.847956 7.102635 6.268691 9.801408 6.920515 42 H 7.580115 9.971412 9.579860 13.921144 10.586348 43 H 6.474607 8.684668 8.601623 13.555061 9.809004 44 H 3.044619 4.662564 4.599610 9.535405 5.744027 45 H 2.631771 3.929858 3.455216 7.854330 4.314544 46 H 2.745161 4.782390 4.140478 8.473133 5.014403 47 H 2.699090 4.526496 4.395802 9.382234 5.560874 48 H 3.427878 5.713612 5.374973 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885034 6.674435 27 C 8.706654 9.618985 9.369384 8.139034 7.046751 28 C 10.083641 11.000469 10.732929 9.484237 8.412841 29 C 10.820407 11.833988 11.694229 10.505092 9.356403 30 C 10.279642 11.387079 11.407667 10.316499 9.085669 31 C 8.923656 10.050482 10.126489 9.084962 7.825987 32 H 8.966029 9.529709 9.243946 8.345819 7.704995 33 H 8.978224 10.028556 10.214722 9.380358 8.252605 34 H 5.149251 6.027631 5.844140 4.703369 3.517862 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267317 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286425 9.087097 8.705365 7.418597 6.423737 42 H 11.894967 12.899886 12.734362 11.525817 10.396843 43 H 10.990522 12.148170 12.253523 11.212316 9.951651 44 H 6.707996 7.877726 8.206646 7.445497 6.197666 45 H 5.310524 6.356030 6.568132 5.796659 4.630888 46 H 6.362725 7.338461 7.212638 6.061746 4.842039 47 H 6.749208 7.894668 8.044750 7.085162 5.784583 48 H 7.780697 8.868329 8.852758 7.736745 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137643 5.712864 6.259602 6.255171 33 H 3.393908 4.307515 4.737164 4.448526 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234994 8.256593 9.528857 9.938521 9.113536 37 H 8.326268 9.154264 10.513621 11.135776 10.472814 38 H 10.034508 10.646447 12.028839 12.830298 12.335251 39 H 8.101015 8.172757 9.469643 10.584634 10.536086 40 H 5.845604 6.097635 7.445840 8.444681 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611725 4.716614 5.485249 5.324344 47 H 3.995951 4.611065 5.522610 5.912993 5.448140 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388305 5.246266 0.000000 35 H 2.804266 7.004584 4.399254 3.488744 0.000000 36 H 7.763675 9.348820 8.016700 5.250531 5.199777 37 H 9.098740 9.414902 9.050821 5.696814 6.828837 38 H 10.984105 10.351071 10.832950 7.057646 8.936632 39 H 9.377308 8.350030 9.752818 4.963895 8.038058 40 H 7.067232 7.169666 7.724649 2.690973 5.585009 41 H 3.358322 5.064642 5.006803 3.154352 4.414026 42 H 3.376736 6.943181 5.222296 6.904329 5.947167 43 H 2.129381 6.933888 3.785079 6.532442 4.530477 44 H 2.971964 5.153378 2.541288 3.533725 2.451193 45 H 4.130997 4.682286 3.705193 2.395455 3.255561 46 H 4.353276 7.438489 6.391976 2.552900 3.054031 47 H 4.500950 8.579683 6.691642 3.837272 2.508573 48 H 3.199568 7.595264 5.774935 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844807 10.138255 7.348348 5.422624 42 H 10.993725 12.213780 13.900970 11.566646 9.466200 43 H 9.610349 11.099131 13.062664 11.485656 9.182385 44 H 5.522577 6.719514 8.685172 7.983077 5.777144 45 H 4.826479 5.503190 7.206630 6.318436 4.272187 46 H 5.800009 6.802138 8.358514 6.287349 3.970865 47 H 5.429669 6.936602 8.818324 7.499796 5.133138 48 H 6.718200 8.072399 9.857015 7.990533 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436914 6.187924 4.651640 4.331921 47 H 4.720204 6.816433 6.074741 4.766717 4.906404 48 H 3.315800 5.104001 4.705286 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494909880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096388910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000019 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3075. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2681 2541. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000111 0.000005727 0.000002159 2 9 0.000002905 0.000004311 0.000002010 3 9 -0.000002754 -0.000002427 -0.000001291 4 8 -0.000001142 -0.000001300 -0.000000574 5 7 0.000004774 -0.000001077 0.000000201 6 7 0.000004755 -0.000003893 -0.000001040 7 7 0.000007185 -0.000003061 -0.000000190 8 7 -0.000001502 0.000001153 0.000000443 9 7 -0.000003628 -0.000007464 -0.000003322 10 6 0.000006259 -0.000004793 -0.000000947 11 6 0.000006491 -0.000000882 0.000000165 12 6 0.000003073 0.000000528 0.000000632 13 6 0.000000459 0.000000804 0.000000292 14 6 -0.000001170 0.000003188 0.000001141 15 6 -0.000004057 0.000003390 0.000000839 16 6 -0.000001031 0.000003194 0.000001070 17 6 -0.000000147 0.000003993 0.000001497 18 6 -0.000001061 0.000001736 0.000000570 19 6 -0.000003208 -0.000005946 -0.000002637 20 6 -0.000001681 -0.000000187 -0.000000268 21 6 -0.000000834 -0.000000037 -0.000000161 22 6 -0.000001426 -0.000001827 -0.000000910 23 6 -0.000002715 -0.000003958 -0.000001889 24 6 -0.000003476 -0.000004222 -0.000002125 25 6 -0.000002901 -0.000002394 -0.000001241 26 6 0.000000128 0.000000929 0.000000289 27 6 -0.000001285 -0.000000859 -0.000000473 28 6 -0.000001343 -0.000000781 -0.000000414 29 6 -0.000000097 0.000001067 0.000000366 30 6 0.000001376 0.000002733 0.000001240 31 6 0.000001485 0.000002583 0.000001204 32 1 0.000006625 -0.000006700 -0.000001793 33 1 0.000006927 0.000000828 0.000001201 34 1 -0.000001290 -0.000001189 -0.000000645 35 1 -0.000000142 0.000004777 0.000001827 36 1 0.000000138 0.000004864 0.000001911 37 1 0.000000168 0.000001605 0.000000637 38 1 -0.000000780 -0.000001695 -0.000000746 39 1 -0.000004439 -0.000005869 -0.000002805 40 1 -0.000003526 -0.000002543 -0.000001401 41 1 -0.000002323 -0.000002252 -0.000001167 42 1 -0.000000188 0.000001051 0.000000376 43 1 0.000002416 0.000004169 0.000001903 44 1 0.000004066 0.000002324 0.000001392 45 1 0.000003149 0.000000069 0.000000425 46 1 -0.000005080 0.000001773 0.000000066 47 1 -0.000005012 0.000005052 0.000001340 48 1 -0.000004253 0.000003508 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002803 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 0.000000042 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= -1.64D-11 DEPred=-1.48D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.54985891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 -0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00000 0.00000 1.24383 D6 -0.85098 0.00000 0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 0.00000 0.00000 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00001 0.00001 -1.34736 D15 2.79722 0.00000 0.00000 0.00001 0.00001 2.79723 D16 0.75025 0.00000 0.00000 0.00001 0.00001 0.75026 D17 1.70801 0.00000 0.00000 0.00001 0.00001 1.70801 D18 -0.43059 0.00000 0.00000 0.00001 0.00001 -0.43058 D19 -2.47756 0.00000 0.00000 0.00001 0.00001 -2.47755 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 0.00000 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3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.126753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103214 6.706992 2 9 0 -1.697896 11.030889 3.033319 3 9 0 2.321189 9.169583 -0.074197 4 8 0 1.177296 8.315285 4.492406 5 7 0 1.079632 11.286687 4.980748 6 7 0 2.365472 11.070322 5.325337 7 7 0 2.158488 13.025123 4.211851 8 7 0 -0.480522 7.326298 6.511773 9 7 0 3.577076 4.015030 12.028565 10 6 0 2.968282 12.140120 4.843949 11 6 0 0.977171 12.448415 4.315631 12 6 0 0.046917 10.313806 5.240875 13 6 0 0.063481 9.133606 4.239531 14 6 0 -1.258144 8.319280 4.395897 15 6 0 -1.262542 7.089608 3.487104 16 6 0 -1.427919 7.895397 5.824339 17 6 0 -2.170526 7.374873 8.072309 18 6 0 -0.877209 7.027839 7.795478 19 6 0 2.820740 4.525163 11.313049 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209388 6.270684 10.078582 22 6 0 0.686352 5.659783 10.934058 23 6 0 1.889810 5.153199 10.432542 24 6 0 2.181381 5.264869 9.070371 25 6 0 1.275713 5.875512 8.223209 26 6 0 0.192786 9.629638 2.811920 27 6 0 1.221355 9.171552 1.995043 28 6 0 1.317748 9.627882 0.693663 29 6 0 0.424145 10.533359 0.153402 30 6 0 -0.604212 11.000361 0.960194 31 6 0 -0.697879 10.542421 2.259056 32 1 0 4.028989 12.289466 4.960020 33 1 0 0.037368 12.824344 3.946987 34 1 0 0.991753 7.853984 5.328307 35 1 0 -2.085136 8.975114 4.125326 36 1 0 -2.727351 7.232255 8.982042 37 1 0 -1.127608 6.672430 10.482503 38 1 0 0.464461 5.577856 11.987991 39 1 0 3.110697 4.872363 8.683964 40 1 0 1.494918 5.956738 7.169172 41 1 0 1.937662 8.464634 2.381732 42 1 0 0.534646 10.864793 -0.868132 43 1 0 -1.328732 11.713597 0.596337 44 1 0 -0.907554 10.831520 5.209485 45 1 0 0.199163 9.921050 6.243318 46 1 0 -0.412142 6.452167 3.721677 47 1 0 -2.178088 6.518170 3.627616 48 1 0 -1.197701 7.387435 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382610 3.401849 5.619258 3.012847 0.000000 6 N 6.202028 4.665390 5.724485 3.113802 1.348681 7 N 7.487684 4.498623 5.767310 4.819131 2.185702 8 N 2.551100 5.225480 7.390689 2.793618 4.523583 9 N 9.328366 12.568296 13.214519 9.002490 10.430050 10 C 7.364418 5.126597 5.781953 4.237992 2.077032 11 C 6.296976 3.287809 5.641605 4.141746 1.342568 12 C 3.966837 2.903771 5.893347 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493537 14 C 2.844651 3.066403 5.789333 2.437355 3.822663 15 C 3.752975 3.991134 5.463724 2.909592 5.033113 16 C 1.731159 4.206424 7.104371 2.955925 4.301198 17 C 1.711866 6.243497 9.474283 4.990790 5.951770 18 C 2.538383 6.275038 8.760628 4.097413 5.467149 19 C 8.171579 11.458468 12.308110 7.974153 9.425907 20 C 3.975438 7.546963 9.488408 4.770953 6.242646 21 C 4.688188 8.631973 10.857548 6.108080 7.267034 22 C 6.059615 9.846579 11.669321 6.984812 8.201136 23 C 6.749029 10.107789 11.256509 6.766955 8.246098 24 C 6.283988 9.205530 9.944318 5.592047 7.362144 25 C 4.971898 7.896533 8.988374 4.458819 6.311325 26 C 5.204123 2.363726 3.615442 2.349642 2.869864 27 C 6.352221 3.613472 2.343372 2.640447 3.661737 28 C 7.503065 4.066513 1.344076 4.021578 4.602981 29 C 7.740950 3.611719 2.347437 4.930928 4.929547 30 C 6.833863 2.344125 3.602732 4.781205 4.368313 31 C 5.531239 1.355772 4.055061 3.669369 3.334829 32 H 8.283923 6.171986 6.163894 4.913749 3.115238 33 H 6.208868 2.657520 5.894322 4.682791 2.125880 34 H 4.138692 4.753305 5.717101 0.972602 3.451372 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132791 10.547817 6.047813 6.851415 37 H 4.410463 8.649379 11.383052 6.625165 7.512163 38 H 6.753029 10.705023 12.721805 8.011582 9.059286 39 H 7.106786 9.642604 9.787482 5.758551 7.680013 40 H 4.915183 7.283293 7.966899 3.581718 5.776679 41 H 6.501270 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889346 43 H 7.269938 2.557587 4.499282 5.745264 5.020511 44 H 3.696802 2.323810 6.411249 3.345480 2.051440 45 H 3.624967 3.890331 6.706615 2.569225 2.057735 46 H 4.223787 4.805382 5.409631 2.567401 5.213754 47 H 3.538335 4.576943 6.401320 3.903343 5.931481 48 H 4.648441 3.724843 4.678734 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688096 0.000000 9 N 9.807058 12.012293 7.606812 0.000000 10 C 1.318932 1.355930 6.152136 10.863075 0.000000 11 C 2.201369 1.318663 5.760555 11.720530 2.082952 12 C 2.440317 3.587320 3.289161 9.910062 3.468047 13 C 3.198282 4.419698 2.953876 9.960633 4.224017 14 C 4.643564 5.818266 2.463258 10.008173 5.715090 15 C 5.691016 6.889053 3.133081 10.287442 6.726706 16 C 4.971817 6.463476 1.301537 8.865643 6.189137 17 C 6.463549 8.097458 2.300814 7.744380 7.716037 18 C 5.740927 7.617431 1.376349 6.843734 7.045193 19 C 8.882515 11.095717 6.465056 1.159414 9.992927 20 C 6.220573 8.289059 2.455743 5.377780 7.515902 21 C 7.229092 9.254611 3.729606 4.819514 8.482290 22 C 7.971896 10.079856 4.867800 3.501348 9.181035 23 C 7.830846 10.036752 5.070825 2.586423 9.011800 24 C 6.911038 9.155724 4.228669 3.501567 8.108695 25 C 6.047419 8.245437 2.849238 4.820622 7.316385 26 C 3.621242 4.165706 4.409947 11.310339 4.258525 27 C 4.000648 4.543398 5.167417 11.524352 4.469946 28 C 4.962939 4.962432 6.510106 12.848684 5.124498 29 C 5.550314 5.068317 7.178618 13.908597 5.572750 30 C 5.279999 4.722864 6.658384 13.739972 5.398640 31 C 4.366335 4.258645 5.336319 12.503015 4.761834 32 H 2.094531 2.144697 6.883072 10.891962 1.077440 33 H 3.224362 2.147002 6.088913 12.467776 3.140536 34 H 3.497419 5.417419 1.961285 8.143397 4.744705 35 H 5.063382 5.866720 3.314892 10.914406 6.005890 36 H 7.351128 8.954522 3.340556 7.705688 8.582027 37 H 7.624921 9.511899 4.075900 5.620154 8.858061 38 H 8.841492 10.899536 5.825720 3.483165 10.018471 39 H 7.088754 9.347406 4.861797 3.484089 8.221088 40 H 5.505118 7.690783 2.492033 5.631990 6.768432 41 H 3.954420 4.918960 4.919417 10.749327 4.542454 42 H 6.461673 5.754139 8.247092 14.916448 6.338526 43 H 6.035262 5.191604 7.413517 14.629789 6.057101 44 H 3.283770 3.899716 3.763628 10.633733 4.107086 45 H 2.618474 4.195364 2.695697 8.930870 3.814515 46 H 5.622652 7.074755 2.924622 9.531940 6.711152 47 H 6.651938 7.841407 3.442842 10.486351 7.718220 48 H 5.879858 6.795546 4.132803 11.228147 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365690 2.892106 2.503807 1.499649 2.477764 17 C 7.054180 4.644502 4.772223 3.903889 4.682939 18 C 6.703037 4.263518 4.238385 3.656512 4.326012 19 C 10.730356 8.835938 8.881153 8.881420 9.192116 20 C 7.544419 5.242681 5.249809 4.912712 5.438187 21 C 8.531348 6.309988 6.508862 6.131031 6.725128 22 C 9.485446 7.381134 7.567833 7.321307 7.829413 23 C 9.563979 7.548611 7.585018 7.508313 7.869315 24 C 8.698334 6.686759 6.541379 6.558236 6.809049 25 C 7.652538 5.486594 5.287189 5.200072 5.508853 26 C 3.289667 2.527683 1.516853 2.516192 3.004265 27 C 4.022758 3.635859 2.525835 3.555051 3.567980 28 C 4.603265 4.771021 3.793505 4.696190 4.572095 29 C 4.614913 5.106161 4.334264 5.072575 5.081133 30 C 3.982033 4.384011 3.832055 4.406800 4.702411 31 C 3.266207 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118967 6.635842 7.563618 33 H 1.077243 2.824365 3.702407 4.709085 5.898174 34 H 4.704734 2.636490 1.919519 2.479501 3.009343 35 H 4.634411 2.753579 2.157480 1.089607 2.153863 36 H 7.918788 5.584698 5.821965 4.936893 5.688616 37 H 8.707607 6.489515 6.815480 6.306816 7.009126 38 H 10.311768 8.253917 8.534798 8.253645 8.805283 39 H 9.001713 7.130983 6.869985 7.025349 7.144841 40 H 7.110037 4.979867 4.552394 4.566399 4.737573 41 H 4.531338 3.894747 2.722406 3.780366 3.654292 42 H 5.438298 6.153164 5.413616 6.115860 6.037383 43 H 4.437375 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734809 27 C 4.828119 7.187911 6.530277 10.534335 7.363076 28 C 6.071576 8.466908 7.874887 11.877210 8.739276 29 C 6.522922 8.911646 8.507851 12.898830 9.517894 30 C 5.829169 8.135090 7.910535 12.682275 9.047104 31 C 4.500105 6.782032 6.560215 11.426412 7.714701 32 H 7.059231 8.501386 7.732744 10.104714 8.038714 33 H 5.474125 7.182605 7.017607 11.440387 8.010758 34 H 2.470338 4.214154 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718481 2.721970 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756320 4.032646 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268694 9.801413 6.920518 42 H 7.580115 9.971408 9.579859 13.921147 10.586348 43 H 6.474604 8.684659 8.601618 13.555059 9.809000 44 H 3.044609 4.662539 4.599594 9.535398 5.744014 45 H 2.631770 3.929841 3.455206 7.854326 4.314536 46 H 2.745159 4.782394 4.140476 8.473123 5.014398 47 H 2.699093 4.526510 4.395807 9.382231 5.560876 48 H 3.427878 5.713619 5.374973 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885044 6.674447 27 C 8.706645 9.618978 9.369386 8.139047 7.046764 28 C 10.083632 11.000462 10.732932 9.484250 8.412855 29 C 10.820396 11.833979 11.694231 10.505104 9.356415 30 C 10.279627 11.387067 11.407666 10.316509 9.085680 31 C 8.923640 10.050469 10.126487 9.084972 7.825997 32 H 8.966006 9.529693 9.243966 8.345874 7.705046 33 H 8.978186 10.028524 10.214717 9.380380 8.252626 34 H 5.149242 6.027622 5.844139 4.703379 3.517875 35 H 6.802472 8.064205 8.377840 7.511495 6.139665 36 H 2.909838 4.235139 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286419 9.087092 8.705368 7.418611 6.423752 42 H 11.894956 12.899878 12.734364 11.525829 10.396855 43 H 10.990505 12.148157 12.253521 11.212325 9.951661 44 H 6.707963 7.877699 8.206638 7.445506 6.197677 45 H 5.310493 6.356005 6.568127 5.796675 4.630908 46 H 6.362726 7.338461 7.212629 6.061730 4.842022 47 H 6.749221 7.894678 8.044747 7.085148 5.784568 48 H 7.780698 8.868328 8.852750 7.736733 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137635 5.712851 6.259584 6.255154 33 H 3.393918 4.307529 4.737179 4.448539 3.558015 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256592 9.528856 9.938516 9.113528 37 H 8.326245 9.154246 10.513604 11.135755 10.472789 38 H 10.034492 10.646434 12.028827 12.830282 12.335232 39 H 8.101035 8.172778 9.469665 10.584656 10.536106 40 H 5.845629 6.097661 7.445865 8.444705 8.270180 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263449 45 H 3.443755 4.433336 5.668849 6.124755 5.451763 46 H 3.360047 3.611735 4.716626 5.485261 5.324354 47 H 3.995953 4.611068 5.522614 5.912997 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717575 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416204 5.388315 5.246273 0.000000 35 H 2.804264 7.004583 4.399250 3.488745 0.000000 36 H 7.763665 9.348806 8.016664 5.250529 5.199778 37 H 9.098714 9.414851 9.050757 5.696797 6.828830 38 H 10.984085 10.351036 10.832901 7.057633 8.936628 39 H 9.377327 8.350116 9.752862 4.963912 8.038062 40 H 7.067254 7.169750 7.724697 2.691003 5.585014 41 H 3.358322 5.064638 5.006817 3.154353 4.414025 42 H 3.376736 6.943161 5.222308 6.904330 5.947165 43 H 2.129381 6.933869 3.785082 6.532442 4.530474 44 H 2.971965 5.153378 2.541285 3.533724 2.451192 45 H 4.130997 4.682287 3.705190 2.395455 3.255566 46 H 4.353284 7.438494 6.391984 2.552895 3.054031 47 H 4.500952 8.579684 6.691643 3.837270 2.508572 48 H 3.199574 7.595259 5.774943 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844793 10.138246 7.348371 5.422651 42 H 10.993720 12.213760 13.900955 11.566668 9.466223 43 H 9.610339 11.099104 13.062643 11.485675 9.182406 44 H 5.522549 6.719462 8.685134 7.983101 5.777174 45 H 4.826460 5.503140 7.206594 6.318467 4.272231 46 H 5.800015 6.802145 8.358517 6.287326 3.970837 47 H 5.429686 6.936626 8.818341 7.499773 5.133108 48 H 6.718209 8.072404 9.857017 7.990516 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436927 6.187934 4.651638 4.331918 47 H 4.720206 6.816437 6.074744 4.766714 4.906406 48 H 3.315796 5.104008 4.705296 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498876419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100355373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000018 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000118 0.000005680 0.000002271 2 9 0.000002894 0.000004293 0.000002023 3 9 -0.000002765 -0.000002431 -0.000001253 4 8 -0.000001020 -0.000001370 -0.000000718 5 7 0.000004746 -0.000001470 0.000000019 6 7 0.000004457 -0.000003563 -0.000000758 7 7 0.000007671 -0.000003114 -0.000000366 8 7 -0.000001429 0.000001380 0.000000203 9 7 -0.000003661 -0.000007468 -0.000003334 10 6 0.000006240 -0.000004655 -0.000001183 11 6 0.000006405 -0.000000987 0.000000635 12 6 0.000003227 0.000000644 0.000000586 13 6 0.000000084 0.000000748 0.000000370 14 6 -0.000001111 0.000003182 0.000001042 15 6 -0.000004062 0.000003401 0.000000800 16 6 -0.000000785 0.000003163 0.000001152 17 6 -0.000000369 0.000004094 0.000001576 18 6 -0.000001127 0.000001698 0.000000468 19 6 -0.000003213 -0.000005882 -0.000002694 20 6 -0.000001587 -0.000000290 -0.000000299 21 6 -0.000000902 -0.000000027 -0.000000079 22 6 -0.000001356 -0.000001924 -0.000000874 23 6 -0.000002649 -0.000004019 -0.000001846 24 6 -0.000003418 -0.000004223 -0.000001993 25 6 -0.000002940 -0.000002327 -0.000001292 26 6 0.000000167 0.000000790 0.000000409 27 6 -0.000001270 -0.000000863 -0.000000502 28 6 -0.000001369 -0.000000720 -0.000000500 29 6 -0.000000057 0.000000989 0.000000411 30 6 0.000001359 0.000002756 0.000001211 31 6 0.000001425 0.000002658 0.000001175 32 1 0.000006580 -0.000006732 -0.000001792 33 1 0.000006812 0.000000944 0.000001154 34 1 -0.000001370 -0.000001182 -0.000000600 35 1 -0.000000095 0.000004768 0.000001830 36 1 0.000000120 0.000004871 0.000001880 37 1 0.000000160 0.000001548 0.000000620 38 1 -0.000000790 -0.000001717 -0.000000761 39 1 -0.000004451 -0.000005841 -0.000002796 40 1 -0.000003524 -0.000002514 -0.000001406 41 1 -0.000002290 -0.000002292 -0.000001145 42 1 -0.000000190 0.000001049 0.000000389 43 1 0.000002432 0.000004164 0.000001904 44 1 0.000004107 0.000002379 0.000001418 45 1 0.000003134 0.000000076 0.000000395 46 1 -0.000005061 0.000001766 0.000000070 47 1 -0.000005018 0.000005059 0.000001347 48 1 -0.000004255 0.000003509 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007671 RMS 0.000002802 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 0.000000041 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= 2.41D-11 DEPred=-1.13D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.38010458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.128048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103202 6.706992 2 9 0 -1.697895 11.030897 3.033318 3 9 0 2.321177 9.169567 -0.074200 4 8 0 1.177291 8.315287 4.492407 5 7 0 1.079641 11.286686 4.980746 6 7 0 2.365478 11.070316 5.325346 7 7 0 2.158514 13.025108 4.211840 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577084 4.015042 12.028566 10 6 0 2.968299 12.140105 4.843951 11 6 0 0.977193 12.448410 4.315620 12 6 0 0.046919 10.313813 5.240873 13 6 0 0.063477 9.133610 4.239533 14 6 0 -1.258149 8.319289 4.395902 15 6 0 -1.262554 7.089618 3.487107 16 6 0 -1.427921 7.895403 5.824344 17 6 0 -2.170532 7.374859 8.072308 18 6 0 -0.877212 7.027838 7.795480 19 6 0 2.820747 4.525172 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209407 6.270644 10.078576 22 6 0 0.686335 5.659746 10.934052 23 6 0 1.889814 5.153205 10.432544 24 6 0 2.181403 5.264914 9.070380 25 6 0 1.275733 5.875554 8.223218 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221347 9.171546 1.995042 28 6 0 1.317740 9.627872 0.693660 29 6 0 0.424139 10.533350 0.153398 30 6 0 -0.604215 11.000358 0.960191 31 6 0 -0.697882 10.542423 2.259054 32 1 0 4.029006 12.289445 4.960026 33 1 0 0.037394 12.824343 3.946968 34 1 0 0.991748 7.853990 5.328310 35 1 0 -2.085140 8.975126 4.125335 36 1 0 -2.727360 7.232233 8.982038 37 1 0 -1.127645 6.672355 10.482493 38 1 0 0.464429 5.577788 11.987980 39 1 0 3.110735 4.872442 8.683978 40 1 0 1.494952 5.956810 7.169186 41 1 0 1.937653 8.464627 2.381732 42 1 0 0.534639 10.864781 -0.868137 43 1 0 -1.328734 11.713595 0.596333 44 1 0 -0.907548 10.831534 5.209482 45 1 0 0.199162 9.921059 6.243318 46 1 0 -0.412153 6.452176 3.721674 47 1 0 -2.178100 6.518181 3.627624 48 1 0 -1.197719 7.387446 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382630 3.401855 5.619260 3.012843 0.000000 6 N 6.202040 4.665399 5.724500 3.113801 1.348681 7 N 7.487708 4.498632 5.767304 4.819122 2.185702 8 N 2.551100 5.225482 7.390685 2.793615 4.523579 9 N 9.328367 12.568298 13.214514 9.002489 10.430043 10 C 7.364435 5.126607 5.781961 4.237986 2.077032 11 C 6.297002 3.287816 5.641597 4.141738 1.342568 12 C 3.966855 2.903772 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752965 3.991131 5.463719 2.909594 5.033112 16 C 1.731160 4.206428 7.104368 2.955924 4.301201 17 C 1.711866 6.243510 9.474281 4.990793 5.951788 18 C 2.538383 6.275045 8.760625 4.097414 5.467156 19 C 8.171580 11.458471 12.308105 7.974152 9.425901 20 C 3.975438 7.546969 9.488405 4.770954 6.242648 21 C 4.688188 8.631992 10.857554 6.108092 7.267063 22 C 6.059615 9.846595 11.669326 6.984822 8.201159 23 C 6.749030 10.107793 11.256505 6.766955 8.246095 24 C 6.283989 9.205522 9.944304 5.592035 7.362114 25 C 4.971899 7.896524 8.988360 4.458805 6.311294 26 C 5.204129 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833871 2.344125 3.602732 4.781205 4.368320 31 C 5.531249 1.355772 4.055061 3.669369 3.334835 32 H 8.283937 6.171997 6.163907 4.913744 3.115238 33 H 6.208900 2.657524 5.894306 4.682783 2.125880 34 H 4.138693 4.753305 5.717100 0.972602 3.451366 35 H 2.844897 2.359800 6.090117 3.348669 4.011344 36 H 2.442361 7.132805 10.547816 6.047817 6.851437 37 H 4.410463 8.649410 11.383066 6.625186 7.512216 38 H 6.753029 10.705047 12.721815 8.011597 9.059323 39 H 7.106788 9.642586 9.787460 5.758530 7.679962 40 H 4.915185 7.283271 7.966875 3.581686 5.776620 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696829 2.323808 6.411247 3.345481 2.051440 45 H 3.624982 3.890330 6.706617 2.569227 2.057735 46 H 4.223779 4.805377 5.409618 2.567401 5.213751 47 H 3.538318 4.576943 6.401316 3.903343 5.931481 48 H 4.648431 3.724837 4.678731 3.271877 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688090 0.000000 9 N 9.807041 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152126 10.863055 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289161 9.910063 3.468047 13 C 3.198285 4.419695 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715089 15 C 5.691019 6.889049 3.133086 10.287450 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189137 17 C 6.463559 8.097479 2.300814 7.744381 7.716051 18 C 5.740926 7.617438 1.376349 6.843735 7.045194 19 C 8.882499 11.095705 6.465057 1.159414 9.992909 20 C 6.220567 8.289061 2.455743 5.377781 7.515898 21 C 7.229114 9.254645 3.729609 4.819514 8.482317 22 C 7.971912 10.079882 4.867802 3.501348 9.181054 23 C 7.830832 10.036744 5.070826 2.586422 9.011785 24 C 6.910995 9.155684 4.228668 3.501567 8.108647 25 C 6.047376 8.245398 2.849236 4.820622 7.316340 26 C 3.621252 4.165704 4.409946 11.310339 4.258531 27 C 4.000660 4.543392 5.167414 11.524350 4.469951 28 C 4.962954 4.962429 6.510103 12.848681 5.124507 29 C 5.550331 5.068320 7.178616 13.908595 5.572764 30 C 5.280014 4.722871 6.658383 13.739972 5.398654 31 C 4.366347 4.258650 5.336319 12.503015 4.761844 32 H 2.094531 2.144697 6.883059 10.891935 1.077440 33 H 3.224362 2.147002 6.088914 12.467775 3.140536 34 H 3.497413 5.417408 1.961282 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351141 8.954550 3.340556 7.705691 8.582045 37 H 7.624968 9.511962 4.075905 5.620153 8.858115 38 H 8.841524 10.899581 5.825723 3.483165 10.018509 39 H 7.088686 9.347338 4.861795 3.484090 8.221012 40 H 5.505044 7.690712 2.492030 5.631990 6.768353 41 H 3.954430 4.918950 4.919413 10.749323 4.542455 42 H 6.461690 5.754142 8.247090 14.916445 6.338541 43 H 6.035277 5.191614 7.413518 14.629789 6.057116 44 H 3.283769 3.899718 3.763633 10.633738 4.107086 45 H 2.618471 4.195365 2.695695 8.930873 3.814514 46 H 5.622652 7.074746 2.924630 9.531951 6.711147 47 H 6.651939 7.841405 3.442845 10.486356 7.718219 48 H 5.879865 6.795542 4.132808 11.228157 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054204 4.644520 4.772229 3.903889 4.682932 18 C 6.703047 4.263527 4.238388 3.656513 4.326012 19 C 10.730351 8.835939 8.881154 8.881422 9.192122 20 C 7.544425 5.242688 5.249812 4.912713 5.438189 21 C 8.531382 6.310015 6.508877 6.131035 6.725125 22 C 9.485473 7.381157 7.567845 7.321311 7.829412 23 C 9.563977 7.548614 7.585020 7.508315 7.869321 24 C 8.698303 6.686742 6.541369 6.558236 6.809061 25 C 7.652508 5.486575 5.287177 5.200071 5.508865 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525834 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614912 5.106162 4.334264 5.072574 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702402 4.709086 5.898170 34 H 4.704726 2.636489 1.919518 2.479501 3.009347 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918817 5.584718 5.821972 4.936893 5.688608 37 H 8.707668 6.489561 6.815505 6.306822 7.009118 38 H 10.311813 8.253950 8.534815 8.253650 8.805279 39 H 9.001658 7.130951 6.869966 7.025347 7.144858 40 H 7.109978 4.979826 4.552368 4.566396 4.737594 41 H 4.531328 3.894747 2.722406 3.780364 3.654289 42 H 5.438297 6.153165 5.413616 6.115859 6.037376 43 H 4.437380 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828117 7.187913 6.530277 10.534332 7.363075 28 C 6.071574 8.466909 7.874886 11.877207 8.739274 29 C 6.522922 8.911650 8.507852 12.898829 9.517894 30 C 5.829170 8.135097 7.910539 12.682275 9.047107 31 C 4.500107 6.782041 6.560219 11.426413 7.714704 32 H 7.059228 8.501396 7.732741 10.104689 8.038705 33 H 5.474133 7.182634 7.017622 11.440388 8.010769 34 H 2.470336 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032651 2.677034 4.580276 2.144399 41 H 4.847956 7.102635 6.268692 9.801409 6.920515 42 H 7.580115 9.971412 9.579860 13.921144 10.586348 43 H 6.474607 8.684668 8.601623 13.555060 9.809003 44 H 3.044619 4.662564 4.599610 9.535404 5.744026 45 H 2.631771 3.929858 3.455216 7.854329 4.314543 46 H 2.745161 4.782390 4.140478 8.473133 5.014404 47 H 2.699090 4.526496 4.395802 9.382235 5.560874 48 H 3.427878 5.713612 5.374973 10.150558 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885033 6.674435 27 C 8.706654 9.618986 9.369384 8.139035 7.046751 28 C 10.083641 11.000470 10.732929 9.484237 8.412841 29 C 10.820407 11.833988 11.694230 10.505092 9.356403 30 C 10.279642 11.387079 11.407667 10.316499 9.085669 31 C 8.923656 10.050482 10.126489 9.084962 7.825987 32 H 8.966029 9.529709 9.243945 8.345818 7.704994 33 H 8.978224 10.028555 10.214721 9.380357 8.252604 34 H 5.149252 6.027631 5.844140 4.703369 3.517862 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267317 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286425 9.087097 8.705365 7.418597 6.423737 42 H 11.894967 12.899887 12.734362 11.525817 10.396843 43 H 10.990521 12.148170 12.253523 11.212316 9.951651 44 H 6.707995 7.877726 8.206645 7.445496 6.197665 45 H 5.310524 6.356030 6.568131 5.796658 4.630887 46 H 6.362725 7.338462 7.212638 6.061747 4.842040 47 H 6.749208 7.894669 8.044751 7.085163 5.784584 48 H 7.780697 8.868329 8.852758 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137643 5.712864 6.259602 6.255171 33 H 3.393908 4.307515 4.737164 4.448527 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234994 8.256593 9.528857 9.938521 9.113536 37 H 8.326268 9.154264 10.513622 11.135777 10.472814 38 H 10.034509 10.646447 12.028840 12.830298 12.335250 39 H 8.101015 8.172757 9.469643 10.584634 10.536086 40 H 5.845604 6.097635 7.445840 8.444681 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237011 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611725 4.716614 5.485249 5.324344 47 H 3.995951 4.611064 5.522610 5.912992 5.448140 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717587 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388305 5.246266 0.000000 35 H 2.804266 7.004584 4.399254 3.488744 0.000000 36 H 7.763675 9.348821 8.016700 5.250531 5.199777 37 H 9.098740 9.414903 9.050821 5.696814 6.828837 38 H 10.984105 10.351072 10.832950 7.057646 8.936632 39 H 9.377308 8.350029 9.752817 4.963895 8.038058 40 H 7.067232 7.169664 7.724648 2.690972 5.585009 41 H 3.358322 5.064642 5.006803 3.154352 4.414026 42 H 3.376736 6.943181 5.222296 6.904329 5.947167 43 H 2.129381 6.933888 3.785079 6.532442 4.530477 44 H 2.971964 5.153378 2.541288 3.533725 2.451193 45 H 4.130997 4.682286 3.705193 2.395455 3.255561 46 H 4.353276 7.438489 6.391976 2.552900 3.054031 47 H 4.500950 8.579683 6.691642 3.837272 2.508573 48 H 3.199568 7.595264 5.774935 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844808 10.138256 7.348349 5.422624 42 H 10.993725 12.213780 13.900970 11.566646 9.466200 43 H 9.610349 11.099131 13.062664 11.485655 9.182384 44 H 5.522577 6.719514 8.685172 7.983076 5.777143 45 H 4.826479 5.503190 7.206630 6.318435 4.272186 46 H 5.800008 6.802138 8.358514 6.287350 3.970866 47 H 5.429668 6.936602 8.818325 7.499797 5.133139 48 H 6.718200 8.072399 9.857015 7.990534 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436914 6.187925 4.651640 4.331921 47 H 4.720203 6.816433 6.074741 4.766717 4.906404 48 H 3.315799 5.104001 4.705286 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494901698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096380730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000105 0.000005727 0.000002165 2 9 0.000002908 0.000004310 0.000002006 3 9 -0.000002751 -0.000002428 -0.000001291 4 8 -0.000001133 -0.000001306 -0.000000579 5 7 0.000004793 -0.000001080 0.000000164 6 7 0.000004756 -0.000003885 -0.000001006 7 7 0.000007191 -0.000003073 -0.000000212 8 7 -0.000001494 0.000001159 0.000000428 9 7 -0.000003634 -0.000007464 -0.000003324 10 6 0.000006251 -0.000004801 -0.000000954 11 6 0.000006470 -0.000000870 0.000000205 12 6 0.000003081 0.000000526 0.000000628 13 6 0.000000436 0.000000799 0.000000294 14 6 -0.000001168 0.000003184 0.000001139 15 6 -0.000004057 0.000003391 0.000000838 16 6 -0.000001017 0.000003189 0.000001087 17 6 -0.000000160 0.000003999 0.000001489 18 6 -0.000001061 0.000001738 0.000000568 19 6 -0.000003202 -0.000005944 -0.000002639 20 6 -0.000001674 -0.000000191 -0.000000274 21 6 -0.000000838 -0.000000035 -0.000000157 22 6 -0.000001420 -0.000001833 -0.000000911 23 6 -0.000002714 -0.000003960 -0.000001892 24 6 -0.000003473 -0.000004223 -0.000002113 25 6 -0.000002903 -0.000002392 -0.000001242 26 6 0.000000135 0.000000924 0.000000292 27 6 -0.000001279 -0.000000862 -0.000000476 28 6 -0.000001346 -0.000000779 -0.000000411 29 6 -0.000000095 0.000001065 0.000000365 30 6 0.000001373 0.000002735 0.000001240 31 6 0.000001470 0.000002596 0.000001203 32 1 0.000006627 -0.000006702 -0.000001792 33 1 0.000006923 0.000000835 0.000001199 34 1 -0.000001294 -0.000001189 -0.000000639 35 1 -0.000000141 0.000004777 0.000001827 36 1 0.000000135 0.000004866 0.000001912 37 1 0.000000167 0.000001602 0.000000637 38 1 -0.000000781 -0.000001695 -0.000000745 39 1 -0.000004442 -0.000005868 -0.000002804 40 1 -0.000003526 -0.000002542 -0.000001402 41 1 -0.000002322 -0.000002253 -0.000001168 42 1 -0.000000188 0.000001052 0.000000376 43 1 0.000002418 0.000004168 0.000001903 44 1 0.000004067 0.000002327 0.000001392 45 1 0.000003150 0.000000071 0.000000425 46 1 -0.000005078 0.000001773 0.000000067 47 1 -0.000005012 0.000005053 0.000001341 48 1 -0.000004254 0.000003509 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007464 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000040 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-1.13D-11 R= 6.05D-01 Trust test= 6.05D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.09097176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000023 0.000004 NO Predicted change in Energy=-1.001027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103212 6.706991 2 9 0 -1.697896 11.030890 3.033319 3 9 0 2.321187 9.169582 -0.074197 4 8 0 1.177295 8.315284 4.492406 5 7 0 1.079633 11.286687 4.980747 6 7 0 2.365473 11.070320 5.325335 7 7 0 2.158489 13.025122 4.211850 8 7 0 -0.480522 7.326298 6.511773 9 7 0 3.577076 4.015032 12.028566 10 6 0 2.968284 12.140118 4.843948 11 6 0 0.977172 12.448415 4.315631 12 6 0 0.046918 10.313806 5.240875 13 6 0 0.063481 9.133605 4.239531 14 6 0 -1.258145 8.319280 4.395898 15 6 0 -1.262543 7.089608 3.487104 16 6 0 -1.427919 7.895397 5.824339 17 6 0 -2.170527 7.374871 8.072308 18 6 0 -0.877210 7.027839 7.795478 19 6 0 2.820741 4.525165 11.313050 20 6 0 0.069093 6.385300 8.712482 21 6 0 -0.209390 6.270681 10.078581 22 6 0 0.686350 5.659781 10.934058 23 6 0 1.889810 5.153200 10.432543 24 6 0 2.181383 5.264873 9.070372 25 6 0 1.275714 5.875516 8.223210 26 6 0 0.192786 9.629638 2.811920 27 6 0 1.221354 9.171551 1.995043 28 6 0 1.317747 9.627882 0.693662 29 6 0 0.424145 10.533360 0.153402 30 6 0 -0.604212 11.000362 0.960194 31 6 0 -0.697879 10.542421 2.259056 32 1 0 4.028991 12.289464 4.960017 33 1 0 0.037369 12.824345 3.946989 34 1 0 0.991752 7.853984 5.328307 35 1 0 -2.085137 8.975115 4.125327 36 1 0 -2.727352 7.232253 8.982041 37 1 0 -1.127611 6.672424 10.482502 38 1 0 0.464458 5.577852 11.987991 39 1 0 3.110700 4.872370 8.683966 40 1 0 1.494920 5.956744 7.169173 41 1 0 1.937661 8.464633 2.381731 42 1 0 0.534646 10.864794 -0.868132 43 1 0 -1.328732 11.713598 0.596338 44 1 0 -0.907553 10.831520 5.209486 45 1 0 0.199165 9.921050 6.243318 46 1 0 -0.412144 6.452167 3.721676 47 1 0 -2.178090 6.518171 3.627616 48 1 0 -1.197702 7.387435 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382612 3.401848 5.619257 3.012847 0.000000 6 N 6.202030 4.665389 5.724484 3.113801 1.348681 7 N 7.487686 4.498622 5.767310 4.819131 2.185702 8 N 2.551100 5.225480 7.390689 2.793618 4.523583 9 N 9.328366 12.568295 13.214519 9.002490 10.430049 10 C 7.364420 5.126597 5.781952 4.237992 2.077032 11 C 6.296978 3.287809 5.641606 4.141746 1.342568 12 C 3.966839 2.903771 5.893347 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437355 3.822663 15 C 3.752974 3.991135 5.463724 2.909592 5.033113 16 C 1.731159 4.206424 7.104371 2.955925 4.301199 17 C 1.711866 6.243498 9.474283 4.990791 5.951772 18 C 2.538383 6.275038 8.760628 4.097413 5.467150 19 C 8.171579 11.458468 12.308110 7.974153 9.425906 20 C 3.975438 7.546963 9.488408 4.770953 6.242645 21 C 4.688188 8.631973 10.857549 6.108081 7.267036 22 C 6.059615 9.846579 11.669322 6.984813 8.201137 23 C 6.749029 10.107788 11.256510 6.766955 8.246097 24 C 6.283988 9.205529 9.944318 5.592046 7.362141 25 C 4.971898 7.896532 8.988374 4.458818 6.311322 26 C 5.204123 2.363726 3.615442 2.349642 2.869863 27 C 6.352221 3.613472 2.343372 2.640446 3.661737 28 C 7.503065 4.066513 1.344076 4.021578 4.602980 29 C 7.740950 3.611719 2.347437 4.930928 4.929546 30 C 6.833863 2.344125 3.602732 4.781205 4.368313 31 C 5.531240 1.355772 4.055061 3.669369 3.334829 32 H 8.283926 6.171986 6.163893 4.913749 3.115238 33 H 6.208869 2.657520 5.894324 4.682792 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451372 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132792 10.547818 6.047814 6.851417 37 H 4.410462 8.649380 11.383054 6.625167 7.512167 38 H 6.753029 10.705024 12.721806 8.011583 9.059288 39 H 7.106786 9.642602 9.787482 5.758550 7.680008 40 H 4.915183 7.283291 7.966898 3.581715 5.776674 41 H 6.501270 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889346 43 H 7.269938 2.557587 4.499282 5.745264 5.020510 44 H 3.696803 2.323810 6.411249 3.345480 2.051440 45 H 3.624969 3.890331 6.706615 2.569225 2.057735 46 H 4.223786 4.805382 5.409630 2.567400 5.213754 47 H 3.538334 4.576943 6.401320 3.903343 5.931481 48 H 4.648440 3.724843 4.678733 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688096 0.000000 9 N 9.807057 12.012292 7.606812 0.000000 10 C 1.318932 1.355930 6.152135 10.863074 0.000000 11 C 2.201369 1.318663 5.760555 11.720529 2.082952 12 C 2.440317 3.587320 3.289161 9.910061 3.468047 13 C 3.198281 4.419698 2.953876 9.960632 4.224017 14 C 4.643563 5.818265 2.463258 10.008173 5.715090 15 C 5.691016 6.889053 3.133082 10.287444 6.726706 16 C 4.971817 6.463477 1.301537 8.865643 6.189138 17 C 6.463551 8.097460 2.300814 7.744380 7.716039 18 C 5.740928 7.617432 1.376349 6.843734 7.045193 19 C 8.882514 11.095715 6.465056 1.159414 9.992926 20 C 6.220574 8.289059 2.455743 5.377780 7.515903 21 C 7.229094 9.254613 3.729606 4.819514 8.482293 22 C 7.971898 10.079857 4.867800 3.501348 9.181037 23 C 7.830845 10.036751 5.070825 2.586423 9.011799 24 C 6.911035 9.155721 4.228669 3.501567 8.108691 25 C 6.047416 8.245434 2.849238 4.820622 7.316382 26 C 3.621241 4.165706 4.409947 11.310339 4.258525 27 C 4.000648 4.543398 5.167417 11.524352 4.469945 28 C 4.962938 4.962432 6.510106 12.848684 5.124497 29 C 5.550313 5.068317 7.178618 13.908597 5.572749 30 C 5.279998 4.722863 6.658383 13.739972 5.398639 31 C 4.366334 4.258644 5.336319 12.503014 4.761833 32 H 2.094531 2.144697 6.883072 10.891961 1.077440 33 H 3.224362 2.147002 6.088912 12.467775 3.140536 34 H 3.497419 5.417419 1.961285 8.143397 4.744705 35 H 5.063381 5.866720 3.314892 10.914406 6.005890 36 H 7.351131 8.954524 3.340556 7.705688 8.582029 37 H 7.624926 9.511903 4.075900 5.620154 8.858066 38 H 8.841496 10.899539 5.825720 3.483165 10.018475 39 H 7.088748 9.347401 4.861797 3.484089 8.221082 40 H 5.505113 7.690778 2.492033 5.631990 6.768426 41 H 3.954420 4.918960 4.919417 10.749328 4.542454 42 H 6.461672 5.754138 8.247092 14.916448 6.338525 43 H 6.035261 5.191603 7.413517 14.629788 6.057100 44 H 3.283770 3.899716 3.763627 10.633732 4.107086 45 H 2.618474 4.195364 2.695696 8.930869 3.814515 46 H 5.622651 7.074755 2.924623 9.531942 6.711152 47 H 6.651938 7.841407 3.442843 10.486353 7.718220 48 H 5.879857 6.795546 4.132804 11.228149 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054181 4.644503 4.772223 3.903889 4.682938 18 C 6.703037 4.263518 4.238385 3.656512 4.326012 19 C 10.730354 8.835936 8.881153 8.881420 9.192117 20 C 7.544419 5.242681 5.249810 4.912712 5.438187 21 C 8.531349 6.309989 6.508863 6.131031 6.725128 22 C 9.485447 7.381135 7.567834 7.321307 7.829413 23 C 9.563978 7.548610 7.585018 7.508313 7.869316 24 C 8.698331 6.686757 6.541378 6.558236 6.809050 25 C 7.652536 5.486591 5.287188 5.200072 5.508854 26 C 3.289667 2.527683 1.516853 2.516192 3.004265 27 C 4.022759 3.635859 2.525835 3.555051 3.567980 28 C 4.603266 4.771021 3.793505 4.696190 4.572095 29 C 4.614914 5.106161 4.334264 5.072575 5.081133 30 C 3.982033 4.384011 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118966 6.635842 7.563617 33 H 1.077243 2.824365 3.702408 4.709085 5.898175 34 H 4.704734 2.636490 1.919519 2.479501 3.009343 35 H 4.634410 2.753579 2.157480 1.089607 2.153863 36 H 7.918789 5.584699 5.821966 4.936893 5.688616 37 H 8.707610 6.489517 6.815482 6.306816 7.009126 38 H 10.311770 8.253919 8.534799 8.253646 8.805283 39 H 9.001708 7.130979 6.869984 7.025349 7.144843 40 H 7.110032 4.979863 4.552392 4.566399 4.737575 41 H 4.531338 3.894747 2.722406 3.780366 3.654292 42 H 5.438298 6.153164 5.413616 6.115860 6.037383 43 H 4.437375 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734809 27 C 4.828119 7.187912 6.530277 10.534335 7.363076 28 C 6.071576 8.466908 7.874887 11.877210 8.739276 29 C 6.522923 8.911647 8.507851 12.898831 9.517894 30 C 5.829169 8.135090 7.910535 12.682275 9.047104 31 C 4.500105 6.782033 6.560215 11.426411 7.714701 32 H 7.059231 8.501388 7.732745 10.104714 8.038715 33 H 5.474125 7.182606 7.017607 11.440385 8.010757 34 H 2.470338 4.214155 3.203509 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756320 4.032647 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268694 9.801413 6.920518 42 H 7.580116 9.971409 9.579859 13.921147 10.586348 43 H 6.474604 8.684659 8.601618 13.555059 9.809000 44 H 3.044609 4.662540 4.599594 9.535397 5.744014 45 H 2.631770 3.929843 3.455206 7.854325 4.314535 46 H 2.745159 4.782394 4.140476 8.473124 5.014399 47 H 2.699092 4.526509 4.395807 9.382232 5.560876 48 H 3.427878 5.713618 5.374973 10.150550 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053866 8.999571 7.885044 6.674446 27 C 8.706646 9.618979 9.369386 8.139047 7.046764 28 C 10.083633 11.000463 10.732932 9.484249 8.412854 29 C 10.820397 11.833979 11.694231 10.505103 9.356414 30 C 10.279628 11.387068 11.407665 10.316509 9.085679 31 C 8.923641 10.050469 10.126487 9.084971 7.825996 32 H 8.966009 9.529696 9.243965 8.345870 7.705043 33 H 8.978187 10.028524 10.214716 9.380377 8.252624 34 H 5.149243 6.027623 5.844139 4.703378 3.517874 35 H 6.802473 8.064205 8.377840 7.511495 6.139665 36 H 2.909837 4.235139 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286420 9.087093 8.705369 7.418611 6.423751 42 H 11.894957 12.899878 12.734364 11.525828 10.396854 43 H 10.990506 12.148157 12.253521 11.212324 9.951660 44 H 6.707964 7.877699 8.206636 7.445504 6.197675 45 H 5.310495 6.356005 6.568126 5.796672 4.630905 46 H 6.362726 7.338461 7.212630 6.061732 4.842024 47 H 6.749221 7.894678 8.044749 7.085150 5.784570 48 H 7.780698 8.868329 8.852751 7.736734 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137634 5.712849 6.259582 6.255153 33 H 3.393919 4.307530 4.737180 4.448540 3.558016 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256592 9.528856 9.938516 9.113528 37 H 8.326247 9.154247 10.513605 11.135757 10.472790 38 H 10.034493 10.646435 12.028828 12.830283 12.335233 39 H 8.101034 8.172777 9.469664 10.584655 10.536105 40 H 5.845627 6.097660 7.445864 8.444704 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433336 5.668849 6.124754 5.451763 46 H 3.360047 3.611735 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717574 0.000000 33 H 2.932044 4.152755 0.000000 34 H 4.416204 5.388315 5.246273 0.000000 35 H 2.804264 7.004582 4.399250 3.488745 0.000000 36 H 7.763666 9.348809 8.016666 5.250530 5.199777 37 H 9.098715 9.414857 9.050759 5.696799 6.828830 38 H 10.984086 10.351041 10.832903 7.057634 8.936628 39 H 9.377326 8.350110 9.752858 4.963911 8.038061 40 H 7.067253 7.169744 7.724693 2.691001 5.585013 41 H 3.358322 5.064638 5.006819 3.154353 4.414025 42 H 3.376736 6.943159 5.222309 6.904330 5.947165 43 H 2.129381 6.933868 3.785083 6.532442 4.530475 44 H 2.971965 5.153378 2.541284 3.533724 2.451192 45 H 4.130997 4.682288 3.705190 2.395454 3.255566 46 H 4.353284 7.438494 6.391985 2.552895 3.054031 47 H 4.500952 8.579683 6.691643 3.837271 2.508572 48 H 3.199574 7.595259 5.774944 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844795 10.138247 7.348370 5.422649 42 H 10.993721 12.213761 13.900956 11.566667 9.466222 43 H 9.610339 11.099105 13.062644 11.485674 9.182404 44 H 5.522551 6.719465 8.685135 7.983097 5.777170 45 H 4.826462 5.503143 7.206595 6.318463 4.272226 46 H 5.800014 6.802144 8.358517 6.287329 3.970840 47 H 5.429684 6.936625 8.818340 7.499776 5.133111 48 H 6.718208 8.072404 9.857017 7.990518 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436926 6.187934 4.651638 4.331918 47 H 4.720206 6.816437 6.074744 4.766714 4.906406 48 H 3.315796 5.104008 4.705295 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498788180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100267135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2825 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3162 2650. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000123 0.000005681 0.000002266 2 9 0.000002895 0.000004293 0.000002024 3 9 -0.000002764 -0.000002431 -0.000001254 4 8 -0.000001022 -0.000001372 -0.000000715 5 7 0.000004730 -0.000001458 0.000000028 6 7 0.000004468 -0.000003570 -0.000000765 7 7 0.000007661 -0.000003109 -0.000000360 8 7 -0.000001431 0.000001376 0.000000210 9 7 -0.000003654 -0.000007471 -0.000003329 10 6 0.000006241 -0.000004653 -0.000001180 11 6 0.000006416 -0.000000992 0.000000618 12 6 0.000003220 0.000000639 0.000000589 13 6 0.000000088 0.000000753 0.000000366 14 6 -0.000001108 0.000003183 0.000001044 15 6 -0.000004061 0.000003399 0.000000799 16 6 -0.000000799 0.000003168 0.000001140 17 6 -0.000000352 0.000004089 0.000001574 18 6 -0.000001133 0.000001693 0.000000489 19 6 -0.000003222 -0.000005878 -0.000002700 20 6 -0.000001591 -0.000000285 -0.000000303 21 6 -0.000000896 -0.000000028 -0.000000082 22 6 -0.000001357 -0.000001921 -0.000000875 23 6 -0.000002650 -0.000004018 -0.000001843 24 6 -0.000003420 -0.000004224 -0.000001995 25 6 -0.000002943 -0.000002327 -0.000001289 26 6 0.000000167 0.000000793 0.000000405 27 6 -0.000001275 -0.000000860 -0.000000499 28 6 -0.000001372 -0.000000718 -0.000000500 29 6 -0.000000055 0.000000988 0.000000410 30 6 0.000001360 0.000002754 0.000001213 31 6 0.000001430 0.000002652 0.000001177 32 1 0.000006580 -0.000006731 -0.000001792 33 1 0.000006818 0.000000940 0.000001156 34 1 -0.000001368 -0.000001182 -0.000000602 35 1 -0.000000096 0.000004768 0.000001830 36 1 0.000000121 0.000004872 0.000001880 37 1 0.000000160 0.000001550 0.000000620 38 1 -0.000000789 -0.000001715 -0.000000762 39 1 -0.000004451 -0.000005843 -0.000002797 40 1 -0.000003524 -0.000002515 -0.000001406 41 1 -0.000002291 -0.000002292 -0.000001146 42 1 -0.000000191 0.000001049 0.000000389 43 1 0.000002431 0.000004165 0.000001903 44 1 0.000004108 0.000002377 0.000001418 45 1 0.000003134 0.000000076 0.000000395 46 1 -0.000005062 0.000001767 0.000000069 47 1 -0.000005018 0.000005059 0.000001347 48 1 -0.000004255 0.000003510 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007661 RMS 0.000002802 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 0.000000038 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= -2.55D-11 DEPred=-1.00D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.90435585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 -0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79723 -0.00000 0.00000 -0.00001 -0.00001 2.79722 D16 0.75026 -0.00000 0.00000 -0.00001 -0.00001 0.75025 D17 1.70801 -0.00000 0.00000 -0.00001 -0.00001 1.70801 D18 -0.43058 -0.00000 0.00000 -0.00001 -0.00001 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00001 -0.00001 -2.47756 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000023 0.000004 NO Predicted change in Energy=-9.536874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103203 6.706992 2 9 0 -1.697895 11.030897 3.033318 3 9 0 2.321177 9.169567 -0.074200 4 8 0 1.177291 8.315287 4.492407 5 7 0 1.079641 11.286686 4.980746 6 7 0 2.365478 11.070316 5.325346 7 7 0 2.158514 13.025109 4.211840 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015041 12.028566 10 6 0 2.968298 12.140105 4.843951 11 6 0 0.977192 12.448410 4.315620 12 6 0 0.046919 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258149 8.319288 4.395902 15 6 0 -1.262554 7.089618 3.487107 16 6 0 -1.427920 7.895403 5.824344 17 6 0 -2.170532 7.374859 8.072308 18 6 0 -0.877212 7.027838 7.795480 19 6 0 2.820747 4.525172 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209407 6.270645 10.078577 22 6 0 0.686335 5.659747 10.934053 23 6 0 1.889814 5.153205 10.432544 24 6 0 2.181403 5.264913 9.070380 25 6 0 1.275732 5.875553 8.223218 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221347 9.171546 1.995042 28 6 0 1.317740 9.627873 0.693660 29 6 0 0.424139 10.533351 0.153398 30 6 0 -0.604215 11.000358 0.960191 31 6 0 -0.697882 10.542423 2.259054 32 1 0 4.029006 12.289446 4.960027 33 1 0 0.037393 12.824343 3.946968 34 1 0 0.991748 7.853990 5.328310 35 1 0 -2.085140 8.975126 4.125335 36 1 0 -2.727360 7.232234 8.982038 37 1 0 -1.127644 6.672356 10.482493 38 1 0 0.464430 5.577789 11.987980 39 1 0 3.110735 4.872440 8.683978 40 1 0 1.494952 5.956808 7.169186 41 1 0 1.937653 8.464627 2.381732 42 1 0 0.534639 10.864781 -0.868137 43 1 0 -1.328734 11.713595 0.596333 44 1 0 -0.907548 10.831533 5.209482 45 1 0 0.199162 9.921058 6.243318 46 1 0 -0.412153 6.452176 3.721674 47 1 0 -2.178100 6.518181 3.627624 48 1 0 -1.197719 7.387446 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382629 3.401855 5.619260 3.012843 0.000000 6 N 6.202040 4.665399 5.724500 3.113801 1.348681 7 N 7.487708 4.498632 5.767304 4.819122 2.185702 8 N 2.551100 5.225482 7.390685 2.793615 4.523579 9 N 9.328367 12.568298 13.214514 9.002489 10.430043 10 C 7.364434 5.126607 5.781961 4.237986 2.077032 11 C 6.297002 3.287816 5.641597 4.141738 1.342568 12 C 3.966855 2.903772 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437354 3.822663 15 C 3.752965 3.991131 5.463719 2.909594 5.033112 16 C 1.731160 4.206428 7.104368 2.955924 4.301201 17 C 1.711866 6.243510 9.474281 4.990793 5.951787 18 C 2.538383 6.275045 8.760625 4.097414 5.467156 19 C 8.171580 11.458471 12.308105 7.974152 9.425901 20 C 3.975438 7.546969 9.488405 4.770954 6.242648 21 C 4.688188 8.631991 10.857554 6.108092 7.267063 22 C 6.059615 9.846594 11.669326 6.984822 8.201158 23 C 6.749030 10.107792 11.256505 6.766955 8.246095 24 C 6.283989 9.205522 9.944304 5.592035 7.362115 25 C 4.971899 7.896524 8.988360 4.458805 6.311294 26 C 5.204128 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833871 2.344125 3.602732 4.781205 4.368320 31 C 5.531248 1.355772 4.055061 3.669369 3.334835 32 H 8.283937 6.171997 6.163907 4.913744 3.115238 33 H 6.208899 2.657524 5.894306 4.682783 2.125880 34 H 4.138693 4.753305 5.717100 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132805 10.547816 6.047817 6.851436 37 H 4.410463 8.649409 11.383066 6.625186 7.512215 38 H 6.753029 10.705046 12.721814 8.011597 9.059322 39 H 7.106788 9.642587 9.787460 5.758530 7.679963 40 H 4.915185 7.283272 7.966875 3.581686 5.776621 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696828 2.323808 6.411247 3.345481 2.051440 45 H 3.624981 3.890330 6.706617 2.569227 2.057735 46 H 4.223779 4.805378 5.409618 2.567401 5.213752 47 H 3.538318 4.576943 6.401316 3.903343 5.931481 48 H 4.648432 3.724837 4.678731 3.271876 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688090 0.000000 9 N 9.807041 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152126 10.863055 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289161 9.910063 3.468047 13 C 3.198285 4.419695 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715089 15 C 5.691019 6.889049 3.133086 10.287450 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189137 17 C 6.463558 8.097479 2.300814 7.744381 7.716050 18 C 5.740926 7.617438 1.376349 6.843735 7.045194 19 C 8.882499 11.095705 6.465057 1.159414 9.992909 20 C 6.220567 8.289061 2.455743 5.377781 7.515898 21 C 7.229114 9.254644 3.729609 4.819514 8.482316 22 C 7.971911 10.079881 4.867802 3.501348 9.181053 23 C 7.830833 10.036744 5.070826 2.586422 9.011786 24 C 6.910996 9.155685 4.228668 3.501567 8.108648 25 C 6.047377 8.245399 2.849236 4.820622 7.316340 26 C 3.621252 4.165704 4.409946 11.310339 4.258531 27 C 4.000660 4.543393 5.167414 11.524350 4.469951 28 C 4.962954 4.962429 6.510103 12.848681 5.124507 29 C 5.550331 5.068320 7.178616 13.908595 5.572764 30 C 5.280014 4.722871 6.658383 13.739972 5.398654 31 C 4.366347 4.258650 5.336319 12.503015 4.761844 32 H 2.094531 2.144697 6.883060 10.891935 1.077440 33 H 3.224362 2.147002 6.088914 12.467775 3.140536 34 H 3.497413 5.417409 1.961282 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914407 6.005892 36 H 7.351141 8.954549 3.340556 7.705691 8.582045 37 H 7.624967 9.511960 4.075905 5.620153 8.858114 38 H 8.841523 10.899580 5.825722 3.483165 10.018508 39 H 7.088687 9.347339 4.861795 3.484090 8.221013 40 H 5.505045 7.690714 2.492030 5.631990 6.768355 41 H 3.954430 4.918950 4.919413 10.749323 4.542455 42 H 6.461690 5.754142 8.247090 14.916445 6.338541 43 H 6.035277 5.191614 7.413518 14.629789 6.057117 44 H 3.283769 3.899718 3.763633 10.633738 4.107086 45 H 2.618471 4.195365 2.695695 8.930873 3.814514 46 H 5.622652 7.074746 2.924630 9.531951 6.711148 47 H 6.651939 7.841405 3.442845 10.486356 7.718219 48 H 5.879865 6.795542 4.132808 11.228157 6.761079 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892110 2.503808 1.499649 2.477763 17 C 7.054203 4.644519 4.772229 3.903889 4.682932 18 C 6.703047 4.263527 4.238388 3.656513 4.326012 19 C 10.730351 8.835939 8.881154 8.881422 9.192122 20 C 7.544425 5.242688 5.249812 4.912713 5.438189 21 C 8.531381 6.310015 6.508876 6.131035 6.725125 22 C 9.485473 7.381157 7.567845 7.321311 7.829412 23 C 9.563977 7.548614 7.585019 7.508315 7.869320 24 C 8.698303 6.686742 6.541369 6.558236 6.809061 25 C 7.652509 5.486575 5.287177 5.200071 5.508865 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525834 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106162 4.334264 5.072573 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702402 4.709086 5.898170 34 H 4.704726 2.636489 1.919518 2.479501 3.009347 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918817 5.584717 5.821972 4.936893 5.688608 37 H 8.707666 6.489560 6.815504 6.306822 7.009118 38 H 10.311812 8.253950 8.534815 8.253650 8.805279 39 H 9.001659 7.130952 6.869967 7.025347 7.144858 40 H 7.109979 4.979827 4.552368 4.566396 4.737594 41 H 4.531328 3.894747 2.722406 3.780364 3.654289 42 H 5.438297 6.153165 5.413616 6.115859 6.037376 43 H 4.437380 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828117 7.187913 6.530277 10.534332 7.363075 28 C 6.071574 8.466909 7.874886 11.877207 8.739274 29 C 6.522922 8.911650 8.507852 12.898829 9.517894 30 C 5.829170 8.135097 7.910539 12.682275 9.047107 31 C 4.500107 6.782040 6.560219 11.426413 7.714704 32 H 7.059228 8.501395 7.732741 10.104689 8.038705 33 H 5.474133 7.182634 7.017622 11.440388 8.010768 34 H 2.470336 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032651 2.677034 4.580276 2.144399 41 H 4.847956 7.102635 6.268692 9.801409 6.920515 42 H 7.580115 9.971412 9.579860 13.921144 10.586348 43 H 6.474607 8.684668 8.601623 13.555060 9.809003 44 H 3.044619 4.662563 4.599609 9.535404 5.744026 45 H 2.631771 3.929858 3.455215 7.854329 4.314543 46 H 2.745161 4.782390 4.140478 8.473133 5.014404 47 H 2.699090 4.526496 4.395802 9.382235 5.560874 48 H 3.427878 5.713612 5.374973 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885034 6.674435 27 C 8.706654 9.618985 9.369384 8.139035 7.046751 28 C 10.083641 11.000469 10.732930 9.484237 8.412842 29 C 10.820407 11.833988 11.694230 10.505092 9.356403 30 C 10.279641 11.387079 11.407667 10.316499 9.085670 31 C 8.923655 10.050481 10.126489 9.084962 7.825987 32 H 8.966028 9.529708 9.243945 8.345819 7.704995 33 H 8.978223 10.028555 10.214721 9.380357 8.252604 34 H 5.149252 6.027631 5.844140 4.703369 3.517862 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267317 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286425 9.087097 8.705365 7.418598 6.423737 42 H 11.894967 12.899886 12.734363 11.525817 10.396843 43 H 10.990521 12.148170 12.253523 11.212316 9.951651 44 H 6.707995 7.877725 8.206645 7.445496 6.197666 45 H 5.310523 6.356029 6.568131 5.796658 4.630888 46 H 6.362725 7.338462 7.212638 6.061747 4.842040 47 H 6.749208 7.894669 8.044751 7.085163 5.784584 48 H 7.780697 8.868329 8.852758 7.736745 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137643 5.712864 6.259602 6.255171 33 H 3.393908 4.307515 4.737164 4.448527 3.558008 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234994 8.256593 9.528857 9.938520 9.113536 37 H 8.326268 9.154263 10.513621 11.135776 10.472813 38 H 10.034508 10.646447 12.028839 12.830298 12.335250 39 H 8.101016 8.172757 9.469644 10.584635 10.536087 40 H 5.845605 6.097636 7.445841 8.444682 8.270158 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611725 4.716614 5.485250 5.324344 47 H 3.995951 4.611064 5.522610 5.912992 5.448140 48 H 2.664144 3.038879 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388305 5.246266 0.000000 35 H 2.804266 7.004585 4.399254 3.488744 0.000000 36 H 7.763674 9.348821 8.016700 5.250531 5.199777 37 H 9.098739 9.414901 9.050820 5.696814 6.828837 38 H 10.984105 10.351071 10.832949 7.057646 8.936632 39 H 9.377308 8.350030 9.752818 4.963895 8.038058 40 H 7.067232 7.169666 7.724649 2.690973 5.585009 41 H 3.358322 5.064642 5.006803 3.154352 4.414025 42 H 3.376736 6.943181 5.222296 6.904329 5.947167 43 H 2.129381 6.933888 3.785079 6.532442 4.530477 44 H 2.971963 5.153378 2.541288 3.533725 2.451193 45 H 4.130997 4.682286 3.705193 2.395455 3.255561 46 H 4.353277 7.438490 6.391976 2.552900 3.054031 47 H 4.500950 8.579683 6.691642 3.837272 2.508573 48 H 3.199568 7.595264 5.774935 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844807 10.138256 7.348349 5.422624 42 H 10.993724 12.213780 13.900970 11.566647 9.466200 43 H 9.610349 11.099130 13.062664 11.485656 9.182385 44 H 5.522577 6.719512 8.685171 7.983077 5.777144 45 H 4.826479 5.503189 7.206629 6.318435 4.272187 46 H 5.800008 6.802138 8.358514 6.287349 3.970865 47 H 5.429669 6.936603 8.818325 7.499796 5.133138 48 H 6.718201 8.072399 9.857015 7.990534 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436914 6.187925 4.651640 4.331921 47 H 4.720203 6.816433 6.074741 4.766717 4.906404 48 H 3.315799 5.104001 4.705287 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494957533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096436566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2710. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 456. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000103 0.000005725 0.000002169 2 9 0.000002907 0.000004311 0.000002004 3 9 -0.000002750 -0.000002429 -0.000001291 4 8 -0.000001129 -0.000001308 -0.000000583 5 7 0.000004804 -0.000001086 0.000000146 6 7 0.000004751 -0.000003875 -0.000000989 7 7 0.000007201 -0.000003077 -0.000000224 8 7 -0.000001492 0.000001166 0.000000415 9 7 -0.000003639 -0.000007462 -0.000003327 10 6 0.000006248 -0.000004806 -0.000000959 11 6 0.000006459 -0.000000866 0.000000231 12 6 0.000003087 0.000000525 0.000000625 13 6 0.000000422 0.000000794 0.000000296 14 6 -0.000001167 0.000003183 0.000001137 15 6 -0.000004057 0.000003392 0.000000838 16 6 -0.000001002 0.000003185 0.000001096 17 6 -0.000000173 0.000004002 0.000001489 18 6 -0.000001061 0.000001740 0.000000563 19 6 -0.000003195 -0.000005945 -0.000002636 20 6 -0.000001669 -0.000000195 -0.000000275 21 6 -0.000000842 -0.000000033 -0.000000153 22 6 -0.000001418 -0.000001836 -0.000000910 23 6 -0.000002713 -0.000003962 -0.000001893 24 6 -0.000003471 -0.000004223 -0.000002108 25 6 -0.000002903 -0.000002391 -0.000001244 26 6 0.000000140 0.000000919 0.000000296 27 6 -0.000001275 -0.000000863 -0.000000479 28 6 -0.000001348 -0.000000779 -0.000000409 29 6 -0.000000093 0.000001063 0.000000365 30 6 0.000001372 0.000002737 0.000001237 31 6 0.000001463 0.000002603 0.000001202 32 1 0.000006628 -0.000006703 -0.000001792 33 1 0.000006918 0.000000839 0.000001198 34 1 -0.000001297 -0.000001188 -0.000000636 35 1 -0.000000140 0.000004777 0.000001828 36 1 0.000000133 0.000004867 0.000001912 37 1 0.000000167 0.000001600 0.000000636 38 1 -0.000000781 -0.000001696 -0.000000744 39 1 -0.000004443 -0.000005867 -0.000002804 40 1 -0.000003526 -0.000002541 -0.000001402 41 1 -0.000002322 -0.000002253 -0.000001169 42 1 -0.000000189 0.000001052 0.000000376 43 1 0.000002419 0.000004167 0.000001904 44 1 0.000004066 0.000002328 0.000001392 45 1 0.000003150 0.000000073 0.000000425 46 1 -0.000005077 0.000001773 0.000000067 47 1 -0.000005012 0.000005053 0.000001341 48 1 -0.000004254 0.000003509 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002803 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 0.000000038 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 7.28D-12 DEPred=-9.54D-12 R=-7.63D-01 Trust test=-7.63D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.73381541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -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 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.911324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103211 6.706991 2 9 0 -1.697895 11.030891 3.033320 3 9 0 2.321187 9.169582 -0.074198 4 8 0 1.177295 8.315284 4.492406 5 7 0 1.079633 11.286686 4.980747 6 7 0 2.365474 11.070319 5.325334 7 7 0 2.158490 13.025122 4.211850 8 7 0 -0.480522 7.326298 6.511773 9 7 0 3.577076 4.015033 12.028566 10 6 0 2.968284 12.140117 4.843947 11 6 0 0.977173 12.448415 4.315632 12 6 0 0.046918 10.313805 5.240875 13 6 0 0.063481 9.133605 4.239531 14 6 0 -1.258145 8.319280 4.395898 15 6 0 -1.262544 7.089609 3.487104 16 6 0 -1.427919 7.895397 5.824339 17 6 0 -2.170527 7.374870 8.072308 18 6 0 -0.877210 7.027839 7.795478 19 6 0 2.820741 4.525166 11.313051 20 6 0 0.069093 6.385300 8.712482 21 6 0 -0.209391 6.270679 10.078581 22 6 0 0.686350 5.659780 10.934058 23 6 0 1.889810 5.153201 10.432543 24 6 0 2.181383 5.264875 9.070373 25 6 0 1.275715 5.875517 8.223211 26 6 0 0.192786 9.629638 2.811920 27 6 0 1.221354 9.171551 1.995042 28 6 0 1.317747 9.627882 0.693662 29 6 0 0.424145 10.533360 0.153402 30 6 0 -0.604212 11.000362 0.960195 31 6 0 -0.697879 10.542422 2.259056 32 1 0 4.028992 12.289463 4.960016 33 1 0 0.037369 12.824345 3.946990 34 1 0 0.991752 7.853983 5.328307 35 1 0 -2.085137 8.975116 4.125327 36 1 0 -2.727353 7.232252 8.982041 37 1 0 -1.127613 6.672421 10.482502 38 1 0 0.464457 5.577849 11.987990 39 1 0 3.110702 4.872373 8.683967 40 1 0 1.494922 5.956746 7.169174 41 1 0 1.937660 8.464632 2.381731 42 1 0 0.534646 10.864794 -0.868132 43 1 0 -1.328732 11.713598 0.596338 44 1 0 -0.907552 10.831520 5.209486 45 1 0 0.199165 9.921049 6.243318 46 1 0 -0.412144 6.452168 3.721676 47 1 0 -2.178091 6.518171 3.627616 48 1 0 -1.197703 7.387436 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647023 4.215468 4.784577 0.000000 5 N 5.382613 3.401848 5.619257 3.012847 0.000000 6 N 6.202031 4.665389 5.724483 3.113801 1.348681 7 N 7.487687 4.498622 5.767310 4.819131 2.185702 8 N 2.551100 5.225480 7.390689 2.793617 4.523583 9 N 9.328367 12.568295 13.214519 9.002490 10.430048 10 C 7.364421 5.126596 5.781951 4.237992 2.077032 11 C 6.296979 3.287809 5.641606 4.141747 1.342568 12 C 3.966840 2.903771 5.893347 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437355 3.822663 15 C 3.752974 3.991135 5.463724 2.909592 5.033113 16 C 1.731159 4.206424 7.104371 2.955925 4.301199 17 C 1.711866 6.243498 9.474283 4.990791 5.951772 18 C 2.538383 6.275038 8.760628 4.097413 5.467150 19 C 8.171579 11.458467 12.308111 7.974153 9.425905 20 C 3.975438 7.546963 9.488408 4.770953 6.242645 21 C 4.688188 8.631974 10.857550 6.108082 7.267037 22 C 6.059615 9.846579 11.669323 6.984813 8.201138 23 C 6.749029 10.107788 11.256510 6.766955 8.246097 24 C 6.283988 9.205528 9.944318 5.592045 7.362140 25 C 4.971898 7.896531 8.988374 4.458818 6.311320 26 C 5.204124 2.363726 3.615442 2.349642 2.869863 27 C 6.352221 3.613472 2.343372 2.640446 3.661736 28 C 7.503065 4.066513 1.344076 4.021578 4.602980 29 C 7.740950 3.611719 2.347437 4.930928 4.929546 30 C 6.833864 2.344125 3.602732 4.781205 4.368313 31 C 5.531240 1.355772 4.055061 3.669369 3.334829 32 H 8.283927 6.171985 6.163892 4.913749 3.115238 33 H 6.208870 2.657520 5.894325 4.682792 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451372 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132792 10.547818 6.047814 6.851418 37 H 4.410462 8.649381 11.383055 6.625168 7.512169 38 H 6.753029 10.705025 12.721807 8.011584 9.059289 39 H 7.106786 9.642601 9.787481 5.758549 7.680006 40 H 4.915183 7.283290 7.966898 3.581714 5.776672 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764897 4.498128 2.587625 5.970625 5.889346 43 H 7.269938 2.557587 4.499282 5.745264 5.020510 44 H 3.696804 2.323810 6.411249 3.345480 2.051440 45 H 3.624970 3.890331 6.706615 2.569225 2.057735 46 H 4.223786 4.805382 5.409630 2.567400 5.213754 47 H 3.538333 4.576943 6.401320 3.903343 5.931481 48 H 4.648440 3.724843 4.678733 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688096 0.000000 9 N 9.807056 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152135 10.863074 0.000000 11 C 2.201369 1.318663 5.760555 11.720528 2.082952 12 C 2.440317 3.587320 3.289160 9.910060 3.468047 13 C 3.198281 4.419698 2.953876 9.960632 4.224017 14 C 4.643563 5.818265 2.463258 10.008173 5.715089 15 C 5.691016 6.889053 3.133082 10.287444 6.726705 16 C 4.971817 6.463477 1.301537 8.865643 6.189138 17 C 6.463553 8.097461 2.300814 7.744380 7.716041 18 C 5.740928 7.617432 1.376349 6.843734 7.045194 19 C 8.882514 11.095715 6.465056 1.159414 9.992926 20 C 6.220574 8.289059 2.455743 5.377781 7.515903 21 C 7.229096 9.254615 3.729606 4.819514 8.482295 22 C 7.971899 10.079858 4.867800 3.501348 9.181038 23 C 7.830845 10.036750 5.070825 2.586423 9.011799 24 C 6.911034 9.155720 4.228669 3.501567 8.108690 25 C 6.047415 8.245432 2.849237 4.820622 7.316381 26 C 3.621241 4.165706 4.409947 11.310339 4.258524 27 C 4.000647 4.543398 5.167417 11.524353 4.469945 28 C 4.962937 4.962432 6.510106 12.848684 5.124496 29 C 5.550312 5.068316 7.178618 13.908597 5.572748 30 C 5.279997 4.722863 6.658383 13.739972 5.398639 31 C 4.366334 4.258644 5.336319 12.503014 4.761832 32 H 2.094531 2.144697 6.883071 10.891961 1.077440 33 H 3.224362 2.147002 6.088912 12.467774 3.140536 34 H 3.497418 5.417419 1.961285 8.143397 4.744705 35 H 5.063381 5.866720 3.314892 10.914406 6.005890 36 H 7.351132 8.954525 3.340556 7.705688 8.582031 37 H 7.624929 9.511906 4.075900 5.620154 8.858069 38 H 8.841498 10.899540 5.825720 3.483165 10.018477 39 H 7.088746 9.347398 4.861797 3.484090 8.221079 40 H 5.505110 7.690775 2.492033 5.631990 6.768423 41 H 3.954419 4.918960 4.919417 10.749328 4.542453 42 H 6.461671 5.754138 8.247092 14.916448 6.338524 43 H 6.035261 5.191602 7.413517 14.629788 6.057099 44 H 3.283770 3.899716 3.763627 10.633731 4.107086 45 H 2.618474 4.195364 2.695696 8.930868 3.814515 46 H 5.622651 7.074755 2.924623 9.531942 6.711152 47 H 6.651938 7.841407 3.442843 10.486353 7.718219 48 H 5.879857 6.795545 4.132804 11.228149 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054182 4.644504 4.772224 3.903889 4.682938 18 C 6.703037 4.263518 4.238385 3.656512 4.326012 19 C 10.730354 8.835936 8.881153 8.881420 9.192118 20 C 7.544419 5.242681 5.249810 4.912712 5.438187 21 C 8.531350 6.309989 6.508864 6.131031 6.725128 22 C 9.485447 7.381136 7.567834 7.321307 7.829414 23 C 9.563977 7.548610 7.585018 7.508313 7.869316 24 C 8.698329 6.686755 6.541377 6.558236 6.809051 25 C 7.652534 5.486590 5.287187 5.200072 5.508855 26 C 3.289667 2.527683 1.516853 2.516192 3.004265 27 C 4.022759 3.635859 2.525835 3.555051 3.567980 28 C 4.603266 4.771021 3.793505 4.696190 4.572094 29 C 4.614914 5.106161 4.334264 5.072575 5.081132 30 C 3.982033 4.384011 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118966 6.635842 7.563617 33 H 1.077243 2.824365 3.702408 4.709085 5.898175 34 H 4.704734 2.636490 1.919519 2.479501 3.009343 35 H 4.634410 2.753579 2.157480 1.089607 2.153863 36 H 7.918790 5.584700 5.821966 4.936893 5.688615 37 H 8.707612 6.489519 6.815483 6.306816 7.009125 38 H 10.311772 8.253919 8.534799 8.253646 8.805283 39 H 9.001706 7.130977 6.869983 7.025349 7.144844 40 H 7.110030 4.979861 4.552391 4.566399 4.737577 41 H 4.531339 3.894747 2.722406 3.780366 3.654292 42 H 5.438299 6.153164 5.413616 6.115860 6.037383 43 H 4.437375 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828119 7.187912 6.530278 10.534335 7.363076 28 C 6.071576 8.466908 7.874887 11.877210 8.739276 29 C 6.522923 8.911647 8.507851 12.898831 9.517894 30 C 5.829169 8.135090 7.910535 12.682275 9.047104 31 C 4.500105 6.782033 6.560215 11.426411 7.714701 32 H 7.059231 8.501389 7.732746 10.104714 8.038715 33 H 5.474125 7.182606 7.017607 11.440384 8.010757 34 H 2.470339 4.214155 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756320 4.032647 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268694 9.801413 6.920519 42 H 7.580116 9.971409 9.579859 13.921147 10.586348 43 H 6.474604 8.684660 8.601618 13.555059 9.809000 44 H 3.044609 4.662540 4.599594 9.535396 5.744013 45 H 2.631770 3.929844 3.455207 7.854324 4.314535 46 H 2.745159 4.782394 4.140476 8.473125 5.014400 47 H 2.699092 4.526508 4.395807 9.382233 5.560877 48 H 3.427878 5.713618 5.374973 10.150551 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053867 8.999571 7.885043 6.674446 27 C 8.706646 9.618979 9.369386 8.139046 7.046763 28 C 10.083634 11.000464 10.732932 9.484249 8.412854 29 C 10.820397 11.833980 11.694231 10.505103 9.356414 30 C 10.279628 11.387068 11.407665 10.316508 9.085679 31 C 8.923641 10.050469 10.126487 9.084970 7.825996 32 H 8.966011 9.529698 9.243965 8.345869 7.705042 33 H 8.978187 10.028524 10.214715 9.380375 8.252622 34 H 5.149243 6.027624 5.844139 4.703378 3.517873 35 H 6.802473 8.064205 8.377840 7.511495 6.139665 36 H 2.909837 4.235139 5.267314 5.289051 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286421 9.087094 8.705369 7.418610 6.423751 42 H 11.894957 12.899879 12.734364 11.525828 10.396854 43 H 10.990506 12.148157 12.253520 11.212324 9.951659 44 H 6.707964 7.877699 8.206636 7.445502 6.197673 45 H 5.310496 6.356006 6.568125 5.796670 4.630903 46 H 6.362727 7.338462 7.212631 6.061733 4.842025 47 H 6.749221 7.894678 8.044749 7.085151 5.784572 48 H 7.780698 8.868329 8.852752 7.736735 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138624 5.137633 5.712848 6.259581 6.255152 33 H 3.393920 4.307531 4.737181 4.448541 3.558017 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234989 8.256592 9.528856 9.938517 9.113528 37 H 8.326248 9.154248 10.513606 11.135757 10.472791 38 H 10.034493 10.646436 12.028829 12.830284 12.335233 39 H 8.101033 8.172777 9.469663 10.584654 10.536104 40 H 5.845626 6.097659 7.445863 8.444703 8.270178 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360047 3.611735 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717573 0.000000 33 H 2.932044 4.152755 0.000000 34 H 4.416204 5.388315 5.246273 0.000000 35 H 2.804264 7.004582 4.399250 3.488745 0.000000 36 H 7.763666 9.348811 8.016666 5.250530 5.199777 37 H 9.098716 9.414860 9.050761 5.696799 6.828830 38 H 10.984087 10.351043 10.832904 7.057635 8.936628 39 H 9.377325 8.350107 9.752855 4.963910 8.038061 40 H 7.067252 7.169741 7.724691 2.691000 5.585013 41 H 3.358322 5.064637 5.006819 3.154353 4.414025 42 H 3.376736 6.943158 5.222310 6.904330 5.947165 43 H 2.129381 6.933867 3.785083 6.532442 4.530475 44 H 2.971965 5.153378 2.541284 3.533723 2.451192 45 H 4.130997 4.682288 3.705190 2.395454 3.255566 46 H 4.353284 7.438494 6.391985 2.552896 3.054031 47 H 4.500952 8.579683 6.691643 3.837271 2.508572 48 H 3.199574 7.595258 5.774944 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844796 10.138248 7.348370 5.422649 42 H 10.993721 12.213762 13.900956 11.566666 9.466221 43 H 9.610339 11.099106 13.062645 11.485673 9.182404 44 H 5.522551 6.719466 8.685136 7.983096 5.777168 45 H 4.826463 5.503145 7.206596 6.318461 4.272223 46 H 5.800014 6.802144 8.358517 6.287331 3.970842 47 H 5.429684 6.936624 8.818340 7.499777 5.133113 48 H 6.718208 8.072404 9.857017 7.990519 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436926 6.187934 4.651638 4.331919 47 H 4.720206 6.816437 6.074744 4.766713 4.906406 48 H 3.315796 5.104008 4.705295 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498746871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100225827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3399 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000124 0.000005683 0.000002262 2 9 0.000002897 0.000004292 0.000002023 3 9 -0.000002764 -0.000002431 -0.000001255 4 8 -0.000001023 -0.000001371 -0.000000712 5 7 0.000004720 -0.000001449 0.000000038 6 7 0.000004477 -0.000003578 -0.000000774 7 7 0.000007651 -0.000003105 -0.000000354 8 7 -0.000001432 0.000001371 0.000000219 9 7 -0.000003649 -0.000007474 -0.000003325 10 6 0.000006243 -0.000004651 -0.000001176 11 6 0.000006423 -0.000000994 0.000000600 12 6 0.000003215 0.000000637 0.000000591 13 6 0.000000095 0.000000758 0.000000364 14 6 -0.000001108 0.000003183 0.000001046 15 6 -0.000004061 0.000003397 0.000000798 16 6 -0.000000810 0.000003170 0.000001134 17 6 -0.000000339 0.000004086 0.000001571 18 6 -0.000001134 0.000001690 0.000000499 19 6 -0.000003231 -0.000005875 -0.000002705 20 6 -0.000001596 -0.000000281 -0.000000305 21 6 -0.000000891 -0.000000029 -0.000000085 22 6 -0.000001357 -0.000001919 -0.000000876 23 6 -0.000002651 -0.000004017 -0.000001842 24 6 -0.000003421 -0.000004224 -0.000001996 25 6 -0.000002944 -0.000002329 -0.000001286 26 6 0.000000165 0.000000796 0.000000401 27 6 -0.000001278 -0.000000859 -0.000000495 28 6 -0.000001373 -0.000000717 -0.000000500 29 6 -0.000000055 0.000000989 0.000000410 30 6 0.000001360 0.000002753 0.000001216 31 6 0.000001433 0.000002648 0.000001179 32 1 0.000006580 -0.000006730 -0.000001791 33 1 0.000006822 0.000000937 0.000001158 34 1 -0.000001366 -0.000001182 -0.000000603 35 1 -0.000000097 0.000004768 0.000001830 36 1 0.000000121 0.000004872 0.000001880 37 1 0.000000160 0.000001552 0.000000621 38 1 -0.000000789 -0.000001714 -0.000000764 39 1 -0.000004451 -0.000005843 -0.000002798 40 1 -0.000003523 -0.000002516 -0.000001407 41 1 -0.000002291 -0.000002291 -0.000001146 42 1 -0.000000191 0.000001049 0.000000389 43 1 0.000002430 0.000004165 0.000001903 44 1 0.000004109 0.000002376 0.000001418 45 1 0.000003134 0.000000075 0.000000396 46 1 -0.000005063 0.000001768 0.000000069 47 1 -0.000005018 0.000005059 0.000001347 48 1 -0.000004255 0.000003510 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007651 RMS 0.000002802 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 0.000000036 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= -6.37D-11 DEPred=-8.91D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.58080104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.450002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103203 6.706992 2 9 0 -1.697895 11.030897 3.033318 3 9 0 2.321177 9.169568 -0.074200 4 8 0 1.177291 8.315288 4.492407 5 7 0 1.079641 11.286687 4.980746 6 7 0 2.365477 11.070317 5.325346 7 7 0 2.158513 13.025109 4.211840 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015041 12.028566 10 6 0 2.968298 12.140106 4.843952 11 6 0 0.977192 12.448410 4.315620 12 6 0 0.046919 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258149 8.319288 4.395902 15 6 0 -1.262553 7.089617 3.487107 16 6 0 -1.427920 7.895403 5.824344 17 6 0 -2.170532 7.374860 8.072308 18 6 0 -0.877212 7.027838 7.795480 19 6 0 2.820746 4.525171 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209406 6.270646 10.078577 22 6 0 0.686336 5.659748 10.934053 23 6 0 1.889814 5.153204 10.432544 24 6 0 2.181402 5.264912 9.070379 25 6 0 1.275732 5.875552 8.223218 26 6 0 0.192782 9.629639 2.811920 27 6 0 1.221348 9.171546 1.995042 28 6 0 1.317740 9.627873 0.693660 29 6 0 0.424139 10.533351 0.153398 30 6 0 -0.604215 11.000358 0.960191 31 6 0 -0.697882 10.542423 2.259054 32 1 0 4.029006 12.289446 4.960027 33 1 0 0.037393 12.824343 3.946968 34 1 0 0.991748 7.853990 5.328310 35 1 0 -2.085140 8.975126 4.125334 36 1 0 -2.727360 7.232235 8.982038 37 1 0 -1.127643 6.672358 10.482494 38 1 0 0.464431 5.577791 11.987980 39 1 0 3.110734 4.872438 8.683978 40 1 0 1.494951 5.956806 7.169185 41 1 0 1.937653 8.464627 2.381732 42 1 0 0.534639 10.864781 -0.868137 43 1 0 -1.328734 11.713595 0.596333 44 1 0 -0.907548 10.831533 5.209482 45 1 0 0.199162 9.921058 6.243318 46 1 0 -0.412153 6.452176 3.721675 47 1 0 -2.178099 6.518180 3.627624 48 1 0 -1.197718 7.387445 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382629 3.401855 5.619260 3.012843 0.000000 6 N 6.202039 4.665399 5.724500 3.113801 1.348681 7 N 7.487707 4.498632 5.767304 4.819122 2.185702 8 N 2.551100 5.225482 7.390685 2.793615 4.523579 9 N 9.328367 12.568298 13.214514 9.002489 10.430044 10 C 7.364434 5.126607 5.781961 4.237986 2.077032 11 C 6.297001 3.287816 5.641597 4.141738 1.342568 12 C 3.966854 2.903772 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437354 3.822663 15 C 3.752966 3.991131 5.463719 2.909594 5.033112 16 C 1.731160 4.206428 7.104368 2.955924 4.301201 17 C 1.711866 6.243509 9.474281 4.990793 5.951787 18 C 2.538383 6.275045 8.760625 4.097414 5.467156 19 C 8.171580 11.458471 12.308105 7.974152 9.425901 20 C 3.975438 7.546969 9.488405 4.770954 6.242648 21 C 4.688188 8.631991 10.857554 6.108092 7.267062 22 C 6.059615 9.846594 11.669326 6.984821 8.201158 23 C 6.749030 10.107793 11.256505 6.766955 8.246095 24 C 6.283989 9.205522 9.944305 5.592035 7.362116 25 C 4.971899 7.896524 8.988361 4.458806 6.311295 26 C 5.204128 2.363726 3.615442 2.349641 2.869866 27 C 6.352223 3.613472 2.343372 2.640445 3.661738 28 C 7.503066 4.066513 1.344076 4.021577 4.602984 29 C 7.740954 3.611719 2.347437 4.930927 4.929552 30 C 6.833870 2.344125 3.602732 4.781205 4.368320 31 C 5.531248 1.355772 4.055061 3.669369 3.334835 32 H 8.283936 6.171997 6.163908 4.913744 3.115238 33 H 6.208899 2.657524 5.894306 4.682782 2.125880 34 H 4.138693 4.753305 5.717100 0.972602 3.451367 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132805 10.547816 6.047817 6.851436 37 H 4.410463 8.649408 11.383066 6.625185 7.512214 38 H 6.753029 10.705046 12.721814 8.011597 9.059322 39 H 7.106788 9.642587 9.787461 5.758531 7.679964 40 H 4.915185 7.283273 7.966876 3.581687 5.776623 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764900 4.498128 2.587625 5.970624 5.889352 43 H 7.269947 2.557587 4.499282 5.745263 5.020518 44 H 3.696828 2.323808 6.411247 3.345481 2.051440 45 H 3.624981 3.890330 6.706617 2.569227 2.057735 46 H 4.223780 4.805378 5.409619 2.567401 5.213752 47 H 3.538319 4.576943 6.401316 3.903343 5.931481 48 H 4.648432 3.724837 4.678731 3.271876 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688091 0.000000 9 N 9.807041 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152126 10.863056 0.000000 11 C 2.201369 1.318663 5.760553 11.720524 2.082952 12 C 2.440317 3.587320 3.289161 9.910063 3.468047 13 C 3.198285 4.419695 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463259 10.008175 5.715089 15 C 5.691019 6.889049 3.133086 10.287449 6.726705 16 C 4.971815 6.463479 1.301537 8.865644 6.189136 17 C 6.463558 8.097478 2.300814 7.744381 7.716050 18 C 5.740926 7.617438 1.376349 6.843735 7.045193 19 C 8.882500 11.095705 6.465057 1.159414 9.992909 20 C 6.220567 8.289061 2.455743 5.377781 7.515897 21 C 7.229113 9.254643 3.729609 4.819514 8.482315 22 C 7.971911 10.079881 4.867802 3.501348 9.181052 23 C 7.830833 10.036744 5.070826 2.586422 9.011786 24 C 6.910997 9.155686 4.228668 3.501567 8.108649 25 C 6.047378 8.245400 2.849236 4.820622 7.316341 26 C 3.621252 4.165704 4.409946 11.310339 4.258531 27 C 4.000661 4.543393 5.167414 11.524350 4.469952 28 C 4.962954 4.962429 6.510103 12.848681 5.124508 29 C 5.550331 5.068320 7.178616 13.908595 5.572764 30 C 5.280014 4.722871 6.658383 13.739972 5.398655 31 C 4.366347 4.258650 5.336319 12.503015 4.761844 32 H 2.094531 2.144697 6.883060 10.891935 1.077440 33 H 3.224362 2.147002 6.088914 12.467776 3.140536 34 H 3.497413 5.417409 1.961282 8.143397 4.744696 35 H 5.063383 5.866723 3.314892 10.914407 6.005893 36 H 7.351140 8.954548 3.340556 7.705691 8.582044 37 H 7.624965 9.511959 4.075905 5.620153 8.858112 38 H 8.841522 10.899579 5.825722 3.483165 10.018507 39 H 7.088689 9.347341 4.861795 3.484090 8.221015 40 H 5.505047 7.690716 2.492030 5.631990 6.768357 41 H 3.954430 4.918950 4.919413 10.749323 4.542455 42 H 6.461691 5.754142 8.247090 14.916445 6.338541 43 H 6.035277 5.191614 7.413518 14.629789 6.057117 44 H 3.283769 3.899718 3.763633 10.633739 4.107086 45 H 2.618471 4.195365 2.695695 8.930873 3.814514 46 H 5.622652 7.074747 2.924630 9.531950 6.711148 47 H 6.651939 7.841406 3.442845 10.486356 7.718219 48 H 5.879865 6.795543 4.132808 11.228156 6.761080 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503807 1.499649 2.477763 17 C 7.054203 4.644519 4.772229 3.903889 4.682932 18 C 6.703047 4.263527 4.238388 3.656512 4.326012 19 C 10.730351 8.835939 8.881154 8.881421 9.192122 20 C 7.544425 5.242688 5.249812 4.912713 5.438189 21 C 8.531381 6.310014 6.508876 6.131035 6.725125 22 C 9.485472 7.381156 7.567845 7.321310 7.829412 23 C 9.563977 7.548615 7.585020 7.508315 7.869320 24 C 8.698304 6.686743 6.541369 6.558236 6.809060 25 C 7.652510 5.486576 5.287178 5.200071 5.508864 26 C 3.289663 2.527684 1.516853 2.516191 3.004262 27 C 4.022751 3.635860 2.525834 3.555049 3.567976 28 C 4.603259 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106162 4.334264 5.072573 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702402 4.709086 5.898170 34 H 4.704726 2.636489 1.919518 2.479501 3.009347 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918816 5.584717 5.821972 4.936893 5.688608 37 H 8.707665 6.489559 6.815504 6.306822 7.009118 38 H 10.311811 8.253949 8.534814 8.253650 8.805279 39 H 9.001661 7.130953 6.869967 7.025347 7.144857 40 H 7.109981 4.979828 4.552369 4.566396 4.737593 41 H 4.531328 3.894747 2.722406 3.780364 3.654289 42 H 5.438296 6.153165 5.413616 6.115859 6.037376 43 H 4.437380 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846466 4.213118 46 H 6.183678 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828117 7.187913 6.530277 10.534332 7.363075 28 C 6.071574 8.466909 7.874886 11.877207 8.739274 29 C 6.522922 8.911650 8.507852 12.898829 9.517894 30 C 5.829170 8.135096 7.910538 12.682275 9.047107 31 C 4.500107 6.782040 6.560219 11.426413 7.714704 32 H 7.059228 8.501395 7.732741 10.104690 8.038705 33 H 5.474133 7.182634 7.017622 11.440388 8.010769 34 H 2.470336 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677034 4.580276 2.144399 41 H 4.847956 7.102635 6.268692 9.801409 6.920515 42 H 7.580115 9.971412 9.579860 13.921145 10.586348 43 H 6.474607 8.684667 8.601622 13.555060 9.809003 44 H 3.044619 4.662563 4.599609 9.535404 5.744026 45 H 2.631771 3.929857 3.455215 7.854329 4.314543 46 H 2.745161 4.782390 4.140478 8.473132 5.014403 47 H 2.699090 4.526496 4.395803 9.382235 5.560874 48 H 3.427878 5.713612 5.374973 10.150557 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999571 7.885034 6.674435 27 C 8.706653 9.618985 9.369384 8.139035 7.046752 28 C 10.083641 11.000469 10.732930 9.484237 8.412842 29 C 10.820407 11.833987 11.694230 10.505093 9.356403 30 C 10.279641 11.387079 11.407667 10.316500 9.085670 31 C 8.923655 10.050481 10.126489 9.084962 7.825987 32 H 8.966027 9.529707 9.243945 8.345820 7.704996 33 H 8.978223 10.028555 10.214721 9.380358 8.252605 34 H 5.149251 6.027630 5.844140 4.703370 3.517862 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909835 4.235138 5.267317 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286425 9.087097 8.705365 7.418598 6.423738 42 H 11.894966 12.899886 12.734363 11.525817 10.396843 43 H 10.990521 12.148170 12.253523 11.212316 9.951651 44 H 6.707994 7.877725 8.206646 7.445496 6.197666 45 H 5.310523 6.356029 6.568131 5.796659 4.630888 46 H 6.362725 7.338462 7.212638 6.061746 4.842039 47 H 6.749209 7.894669 8.044750 7.085162 5.784583 48 H 7.780697 8.868329 8.852757 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138633 5.137643 5.712865 6.259602 6.255172 33 H 3.393908 4.307515 4.737164 4.448526 3.558007 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234993 8.256593 9.528857 9.938520 9.113536 37 H 8.326267 9.154263 10.513621 11.135775 10.472813 38 H 10.034508 10.646446 12.028839 12.830297 12.335250 39 H 8.101016 8.172758 9.469644 10.584635 10.536087 40 H 5.845605 6.097636 7.445841 8.444682 8.270159 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237011 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360040 3.611725 4.716614 5.485250 5.324344 47 H 3.995951 4.611064 5.522610 5.912992 5.448140 48 H 2.664144 3.038879 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717588 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416203 5.388305 5.246266 0.000000 35 H 2.804266 7.004585 4.399254 3.488744 0.000000 36 H 7.763674 9.348820 8.016699 5.250531 5.199777 37 H 9.098739 9.414899 9.050819 5.696813 6.828837 38 H 10.984104 10.351069 10.832948 7.057645 8.936632 39 H 9.377309 8.350033 9.752819 4.963895 8.038058 40 H 7.067233 7.169668 7.724650 2.690974 5.585009 41 H 3.358322 5.064643 5.006803 3.154352 4.414025 42 H 3.376736 6.943181 5.222296 6.904329 5.947167 43 H 2.129381 6.933888 3.785079 6.532442 4.530477 44 H 2.971963 5.153378 2.541288 3.533725 2.451193 45 H 4.130997 4.682286 3.705193 2.395455 3.255561 46 H 4.353277 7.438490 6.391976 2.552900 3.054031 47 H 4.500950 8.579683 6.691642 3.837272 2.508573 48 H 3.199568 7.595264 5.774935 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844807 10.138255 7.348350 5.422625 42 H 10.993724 12.213779 13.900969 11.566647 9.466201 43 H 9.610348 11.099130 13.062663 11.485656 9.182385 44 H 5.522576 6.719511 8.685170 7.983078 5.777145 45 H 4.826478 5.503188 7.206628 6.318437 4.272188 46 H 5.800009 6.802138 8.358514 6.287348 3.970864 47 H 5.429669 6.936603 8.818325 7.499796 5.133137 48 H 6.718201 8.072399 9.857015 7.990533 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436915 6.187925 4.651640 4.331921 47 H 4.720203 6.816433 6.074741 4.766717 4.906404 48 H 3.315799 5.104001 4.705287 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495006080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096485112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000017 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000102 0.000005724 0.000002173 2 9 0.000002906 0.000004312 0.000002004 3 9 -0.000002751 -0.000002428 -0.000001290 4 8 -0.000001127 -0.000001310 -0.000000586 5 7 0.000004812 -0.000001093 0.000000134 6 7 0.000004744 -0.000003866 -0.000000978 7 7 0.000007210 -0.000003079 -0.000000232 8 7 -0.000001492 0.000001173 0.000000405 9 7 -0.000003643 -0.000007460 -0.000003330 10 6 0.000006246 -0.000004809 -0.000000963 11 6 0.000006452 -0.000000864 0.000000250 12 6 0.000003091 0.000000525 0.000000623 13 6 0.000000413 0.000000790 0.000000298 14 6 -0.000001167 0.000003183 0.000001135 15 6 -0.000004057 0.000003394 0.000000838 16 6 -0.000000990 0.000003182 0.000001102 17 6 -0.000000183 0.000004005 0.000001491 18 6 -0.000001061 0.000001742 0.000000556 19 6 -0.000003188 -0.000005947 -0.000002633 20 6 -0.000001664 -0.000000199 -0.000000275 21 6 -0.000000845 -0.000000033 -0.000000150 22 6 -0.000001417 -0.000001838 -0.000000910 23 6 -0.000002711 -0.000003963 -0.000001893 24 6 -0.000003470 -0.000004223 -0.000002105 25 6 -0.000002902 -0.000002389 -0.000001247 26 6 0.000000144 0.000000915 0.000000300 27 6 -0.000001272 -0.000000864 -0.000000482 28 6 -0.000001349 -0.000000778 -0.000000408 29 6 -0.000000091 0.000001061 0.000000365 30 6 0.000001372 0.000002738 0.000001234 31 6 0.000001459 0.000002607 0.000001201 32 1 0.000006628 -0.000006703 -0.000001793 33 1 0.000006915 0.000000842 0.000001197 34 1 -0.000001299 -0.000001188 -0.000000635 35 1 -0.000000140 0.000004776 0.000001828 36 1 0.000000132 0.000004867 0.000001911 37 1 0.000000167 0.000001599 0.000000636 38 1 -0.000000782 -0.000001696 -0.000000743 39 1 -0.000004444 -0.000005866 -0.000002804 40 1 -0.000003526 -0.000002540 -0.000001402 41 1 -0.000002322 -0.000002253 -0.000001169 42 1 -0.000000189 0.000001052 0.000000376 43 1 0.000002419 0.000004167 0.000001904 44 1 0.000004065 0.000002330 0.000001391 45 1 0.000003150 0.000000074 0.000000425 46 1 -0.000005077 0.000001773 0.000000067 47 1 -0.000005013 0.000005053 0.000001341 48 1 -0.000004254 0.000003509 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 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= 6.82D-11 DEPred=-8.45D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.46471376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 0.00000 0.00000 1.24383 D6 -0.85098 0.00000 0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 0.00000 0.00000 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00001 0.00001 -1.34736 D15 2.79722 0.00000 0.00000 0.00001 0.00001 2.79723 D16 0.75025 0.00000 0.00000 0.00001 0.00001 0.75026 D17 1.70801 0.00000 0.00000 0.00001 0.00001 1.70801 D18 -0.43059 0.00000 0.00000 0.00001 0.00001 -0.43058 D19 -2.47756 0.00000 0.00000 0.00001 0.00001 -2.47755 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 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0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000020 0.000004 NO Predicted change in Energy=-8.069284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103210 6.706991 2 9 0 -1.697895 11.030891 3.033320 3 9 0 2.321186 9.169582 -0.074198 4 8 0 1.177295 8.315284 4.492405 5 7 0 1.079634 11.286686 4.980747 6 7 0 2.365474 11.070319 5.325334 7 7 0 2.158490 13.025122 4.211850 8 7 0 -0.480522 7.326298 6.511773 9 7 0 3.577076 4.015034 12.028567 10 6 0 2.968285 12.140117 4.843946 11 6 0 0.977173 12.448415 4.315632 12 6 0 0.046919 10.313805 5.240875 13 6 0 0.063481 9.133605 4.239531 14 6 0 -1.258145 8.319280 4.395898 15 6 0 -1.262544 7.089609 3.487104 16 6 0 -1.427919 7.895397 5.824339 17 6 0 -2.170527 7.374870 8.072308 18 6 0 -0.877210 7.027838 7.795478 19 6 0 2.820741 4.525166 11.313051 20 6 0 0.069093 6.385300 8.712482 21 6 0 -0.209392 6.270678 10.078581 22 6 0 0.686349 5.659779 10.934058 23 6 0 1.889810 5.153201 10.432544 24 6 0 2.181384 5.264876 9.070373 25 6 0 1.275716 5.875519 8.223211 26 6 0 0.192786 9.629638 2.811920 27 6 0 1.221354 9.171551 1.995042 28 6 0 1.317747 9.627882 0.693662 29 6 0 0.424144 10.533360 0.153402 30 6 0 -0.604211 11.000362 0.960195 31 6 0 -0.697879 10.542422 2.259056 32 1 0 4.028992 12.289462 4.960014 33 1 0 0.037369 12.824345 3.946991 34 1 0 0.991752 7.853983 5.328307 35 1 0 -2.085137 8.975116 4.125327 36 1 0 -2.727353 7.232251 8.982041 37 1 0 -1.127614 6.672419 10.482501 38 1 0 0.464456 5.577848 11.987990 39 1 0 3.110703 4.872375 8.683968 40 1 0 1.494923 5.956748 7.169174 41 1 0 1.937660 8.464632 2.381731 42 1 0 0.534646 10.864794 -0.868132 43 1 0 -1.328732 11.713599 0.596338 44 1 0 -0.907552 10.831520 5.209487 45 1 0 0.199166 9.921049 6.243318 46 1 0 -0.412145 6.452168 3.721676 47 1 0 -2.178091 6.518172 3.627616 48 1 0 -1.197704 7.387436 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647023 4.215468 4.784577 0.000000 5 N 5.382614 3.401848 5.619257 3.012847 0.000000 6 N 6.202032 4.665389 5.724483 3.113801 1.348681 7 N 7.487688 4.498622 5.767310 4.819132 2.185702 8 N 2.551100 5.225480 7.390689 2.793617 4.523582 9 N 9.328367 12.568295 13.214520 9.002490 10.430048 10 C 7.364422 5.126596 5.781951 4.237992 2.077032 11 C 6.296980 3.287809 5.641606 4.141747 1.342568 12 C 3.966840 2.903771 5.893347 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437355 3.822663 15 C 3.752973 3.991135 5.463724 2.909592 5.033113 16 C 1.731159 4.206424 7.104371 2.955925 4.301199 17 C 1.711866 6.243498 9.474283 4.990791 5.951773 18 C 2.538383 6.275038 8.760628 4.097413 5.467150 19 C 8.171579 11.458467 12.308111 7.974153 9.425905 20 C 3.975438 7.546963 9.488408 4.770953 6.242645 21 C 4.688188 8.631974 10.857550 6.108082 7.267037 22 C 6.059615 9.846579 11.669323 6.984813 8.201138 23 C 6.749029 10.107788 11.256510 6.766955 8.246097 24 C 6.283988 9.205528 9.944318 5.592045 7.362139 25 C 4.971898 7.896531 8.988374 4.458817 6.311320 26 C 5.204124 2.363726 3.615442 2.349642 2.869863 27 C 6.352221 3.613472 2.343372 2.640446 3.661736 28 C 7.503065 4.066513 1.344076 4.021578 4.602980 29 C 7.740950 3.611719 2.347437 4.930928 4.929546 30 C 6.833864 2.344125 3.602732 4.781205 4.368313 31 C 5.531241 1.355772 4.055061 3.669369 3.334828 32 H 8.283928 6.171985 6.163891 4.913749 3.115238 33 H 6.208871 2.657520 5.894326 4.682793 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451372 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132792 10.547818 6.047815 6.851419 37 H 4.410462 8.649381 11.383055 6.625169 7.512170 38 H 6.753029 10.705025 12.721807 8.011584 9.059290 39 H 7.106787 9.642601 9.787481 5.758548 7.680004 40 H 4.915183 7.283289 7.966897 3.581713 5.776670 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764897 4.498128 2.587625 5.970625 5.889345 43 H 7.269939 2.557587 4.499282 5.745264 5.020510 44 H 3.696805 2.323810 6.411249 3.345480 2.051440 45 H 3.624971 3.890331 6.706615 2.569225 2.057735 46 H 4.223785 4.805382 5.409630 2.567400 5.213754 47 H 3.538332 4.576943 6.401320 3.903343 5.931481 48 H 4.648440 3.724843 4.678733 3.271871 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688096 0.000000 9 N 9.807056 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152135 10.863074 0.000000 11 C 2.201369 1.318663 5.760554 11.720527 2.082952 12 C 2.440317 3.587320 3.289160 9.910060 3.468047 13 C 3.198281 4.419698 2.953876 9.960632 4.224017 14 C 4.643563 5.818265 2.463258 10.008173 5.715089 15 C 5.691016 6.889053 3.133082 10.287445 6.726705 16 C 4.971818 6.463477 1.301537 8.865643 6.189138 17 C 6.463553 8.097461 2.300814 7.744380 7.716041 18 C 5.740929 7.617432 1.376349 6.843734 7.045194 19 C 8.882514 11.095714 6.465056 1.159414 9.992926 20 C 6.220574 8.289059 2.455743 5.377781 7.515903 21 C 7.229097 9.254615 3.729606 4.819514 8.482296 22 C 7.971900 10.079859 4.867800 3.501348 9.181039 23 C 7.830845 10.036750 5.070825 2.586423 9.011799 24 C 6.911033 9.155719 4.228669 3.501567 8.108689 25 C 6.047414 8.245431 2.849237 4.820622 7.316380 26 C 3.621240 4.165706 4.409947 11.310339 4.258524 27 C 4.000646 4.543398 5.167417 11.524353 4.469945 28 C 4.962936 4.962432 6.510106 12.848684 5.124496 29 C 5.550312 5.068316 7.178618 13.908597 5.572748 30 C 5.279997 4.722863 6.658383 13.739972 5.398638 31 C 4.366333 4.258644 5.336319 12.503014 4.761832 32 H 2.094531 2.144697 6.883071 10.891961 1.077440 33 H 3.224362 2.147002 6.088912 12.467773 3.140536 34 H 3.497418 5.417419 1.961285 8.143397 4.744705 35 H 5.063381 5.866720 3.314892 10.914406 6.005890 36 H 7.351133 8.954526 3.340556 7.705688 8.582032 37 H 7.624931 9.511907 4.075900 5.620154 8.858071 38 H 8.841499 10.899541 5.825720 3.483165 10.018478 39 H 7.088744 9.347396 4.861796 3.484090 8.221078 40 H 5.505108 7.690773 2.492033 5.631990 6.768421 41 H 3.954419 4.918960 4.919417 10.749328 4.542453 42 H 6.461671 5.754138 8.247092 14.916448 6.338524 43 H 6.035260 5.191602 7.413517 14.629788 6.057098 44 H 3.283770 3.899716 3.763626 10.633730 4.107086 45 H 2.618475 4.195364 2.695696 8.930867 3.814515 46 H 5.622651 7.074755 2.924624 9.531943 6.711152 47 H 6.651938 7.841407 3.442844 10.486354 7.718219 48 H 5.879857 6.795545 4.132804 11.228150 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054182 4.644505 4.772224 3.903889 4.682937 18 C 6.703037 4.263518 4.238385 3.656512 4.326012 19 C 10.730353 8.835935 8.881153 8.881420 9.192118 20 C 7.544419 5.242681 5.249810 4.912712 5.438188 21 C 8.531351 6.309990 6.508864 6.131031 6.725128 22 C 9.485447 7.381136 7.567834 7.321307 7.829414 23 C 9.563977 7.548610 7.585018 7.508313 7.869317 24 C 8.698328 6.686754 6.541377 6.558236 6.809052 25 C 7.652533 5.486589 5.287187 5.200072 5.508856 26 C 3.289667 2.527683 1.516853 2.516192 3.004265 27 C 4.022760 3.635859 2.525835 3.555051 3.567980 28 C 4.603266 4.771021 3.793505 4.696190 4.572094 29 C 4.614914 5.106161 4.334264 5.072575 5.081132 30 C 3.982033 4.384011 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134062 3.707946 32 H 3.123155 4.454101 5.118966 6.635841 7.563617 33 H 1.077243 2.824365 3.702408 4.709086 5.898175 34 H 4.704734 2.636490 1.919519 2.479501 3.009343 35 H 4.634410 2.753579 2.157480 1.089607 2.153863 36 H 7.918791 5.584701 5.821967 4.936893 5.688615 37 H 8.707613 6.489520 6.815484 6.306816 7.009125 38 H 10.311772 8.253920 8.534800 8.253646 8.805283 39 H 9.001704 7.130976 6.869982 7.025349 7.144845 40 H 7.110028 4.979859 4.552390 4.566399 4.737577 41 H 4.531339 3.894747 2.722406 3.780366 3.654291 42 H 5.438299 6.153164 5.413616 6.115860 6.037383 43 H 4.437375 5.042178 4.676268 5.095393 5.453640 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846468 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258216 6.734809 27 C 4.828119 7.187912 6.530278 10.534335 7.363076 28 C 6.071576 8.466908 7.874887 11.877210 8.739276 29 C 6.522923 8.911647 8.507851 12.898831 9.517894 30 C 5.829169 8.135090 7.910535 12.682275 9.047104 31 C 4.500105 6.782033 6.560215 11.426411 7.714701 32 H 7.059232 8.501390 7.732746 10.104713 8.038715 33 H 5.474125 7.182607 7.017607 11.440384 8.010757 34 H 2.470339 4.214155 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756320 4.032647 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268694 9.801414 6.920519 42 H 7.580116 9.971409 9.579859 13.921147 10.586348 43 H 6.474604 8.684660 8.601618 13.555059 9.809000 44 H 3.044609 4.662541 4.599594 9.535395 5.744013 45 H 2.631771 3.929845 3.455207 7.854324 4.314535 46 H 2.745159 4.782393 4.140476 8.473126 5.014400 47 H 2.699092 4.526508 4.395807 9.382233 5.560877 48 H 3.427878 5.713618 5.374973 10.150551 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999571 7.885043 6.674445 27 C 8.706647 9.618980 9.369386 8.139046 7.046763 28 C 10.083634 11.000464 10.732932 9.484249 8.412854 29 C 10.820397 11.833980 11.694231 10.505103 9.356414 30 C 10.279629 11.387068 11.407665 10.316508 9.085679 31 C 8.923642 10.050470 10.126486 9.084970 7.825995 32 H 8.966013 9.529699 9.243965 8.345868 7.705041 33 H 8.978187 10.028524 10.214714 9.380374 8.252621 34 H 5.149244 6.027624 5.844139 4.703378 3.517873 35 H 6.802473 8.064205 8.377840 7.511495 6.139665 36 H 2.909837 4.235139 5.267314 5.289051 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286421 9.087094 8.705369 7.418610 6.423751 42 H 11.894958 12.899879 12.734364 11.525828 10.396854 43 H 10.990507 12.148158 12.253520 11.212324 9.951659 44 H 6.707964 7.877699 8.206635 7.445502 6.197672 45 H 5.310496 6.356006 6.568125 5.796669 4.630902 46 H 6.362727 7.338462 7.212632 6.061734 4.842026 47 H 6.749221 7.894678 8.044750 7.085152 5.784572 48 H 7.780698 8.868329 8.852752 7.736736 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137632 5.712847 6.259580 6.255151 33 H 3.393920 4.307532 4.737182 4.448542 3.558018 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234989 8.256592 9.528856 9.938517 9.113529 37 H 8.326248 9.154249 10.513606 11.135758 10.472791 38 H 10.034494 10.646436 12.028829 12.830284 12.335233 39 H 8.101033 8.172776 9.469663 10.584654 10.536104 40 H 5.845626 6.097658 7.445863 8.444702 8.270177 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360047 3.611735 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717573 0.000000 33 H 2.932045 4.152755 0.000000 34 H 4.416203 5.388315 5.246273 0.000000 35 H 2.804264 7.004582 4.399250 3.488745 0.000000 36 H 7.763666 9.348812 8.016666 5.250530 5.199777 37 H 9.098716 9.414862 9.050761 5.696800 6.828830 38 H 10.984087 10.351045 10.832904 7.057635 8.936628 39 H 9.377324 8.350105 9.752854 4.963910 8.038061 40 H 7.067251 7.169739 7.724689 2.690999 5.585013 41 H 3.358322 5.064637 5.006820 3.154353 4.414025 42 H 3.376736 6.943157 5.222311 6.904330 5.947165 43 H 2.129381 6.933866 3.785084 6.532442 4.530475 44 H 2.971966 5.153378 2.541284 3.533723 2.451192 45 H 4.130997 4.682288 3.705189 2.395454 3.255566 46 H 4.353284 7.438494 6.391986 2.552896 3.054031 47 H 4.500952 8.579683 6.691643 3.837271 2.508572 48 H 3.199574 7.595258 5.774945 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175892 8.844796 10.138248 7.348369 5.422648 42 H 10.993721 12.213762 13.900957 11.566666 9.466221 43 H 9.610340 11.099106 13.062645 11.485672 9.182403 44 H 5.522552 6.719467 8.685136 7.983094 5.777167 45 H 4.826463 5.503146 7.206597 6.318459 4.272222 46 H 5.800013 6.802144 8.358517 6.287332 3.970843 47 H 5.429683 6.936623 8.818340 7.499778 5.133114 48 H 6.718208 8.072404 9.857018 7.990520 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371506 6.436926 6.187934 4.651638 4.331919 47 H 4.720206 6.816437 6.074744 4.766713 4.906406 48 H 3.315796 5.104008 4.705295 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498724856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100203812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3143 2643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000081 0.000005696 0.000002235 2 9 0.000002905 0.000004291 0.000002020 3 9 -0.000002757 -0.000002436 -0.000001263 4 8 -0.000001034 -0.000001368 -0.000000711 5 7 0.000004747 -0.000001381 0.000000015 6 7 0.000004457 -0.000003582 -0.000000767 7 7 0.000007558 -0.000003059 -0.000000404 8 7 -0.000001476 0.000001370 0.000000297 9 7 -0.000003694 -0.000007442 -0.000003370 10 6 0.000006278 -0.000004732 -0.000001118 11 6 0.000006414 -0.000001036 0.000000598 12 6 0.000003221 0.000000634 0.000000602 13 6 0.000000120 0.000000784 0.000000361 14 6 -0.000001111 0.000003186 0.000001043 15 6 -0.000004057 0.000003386 0.000000790 16 6 -0.000000777 0.000003155 0.000001161 17 6 -0.000000276 0.000004058 0.000001578 18 6 -0.000001081 0.000001684 0.000000449 19 6 -0.000003004 -0.000006030 -0.000002487 20 6 -0.000001622 -0.000000266 -0.000000312 21 6 -0.000000889 -0.000000028 -0.000000147 22 6 -0.000001509 -0.000001863 -0.000000835 23 6 -0.000002735 -0.000003958 -0.000001929 24 6 -0.000003402 -0.000004190 -0.000002158 25 6 -0.000002986 -0.000002303 -0.000001270 26 6 0.000000169 0.000000797 0.000000383 27 6 -0.000001295 -0.000000854 -0.000000475 28 6 -0.000001367 -0.000000729 -0.000000486 29 6 -0.000000065 0.000000998 0.000000401 30 6 0.000001350 0.000002755 0.000001230 31 6 0.000001443 0.000002635 0.000001186 32 1 0.000006604 -0.000006718 -0.000001789 33 1 0.000006853 0.000000927 0.000001161 34 1 -0.000001364 -0.000001182 -0.000000604 35 1 -0.000000101 0.000004772 0.000001827 36 1 0.000000111 0.000004868 0.000001884 37 1 0.000000162 0.000001530 0.000000623 38 1 -0.000000783 -0.000001742 -0.000000743 39 1 -0.000004421 -0.000005841 -0.000002782 40 1 -0.000003511 -0.000002508 -0.000001388 41 1 -0.000002293 -0.000002287 -0.000001151 42 1 -0.000000190 0.000001049 0.000000383 43 1 0.000002431 0.000004165 0.000001901 44 1 0.000004109 0.000002374 0.000001419 45 1 0.000003130 0.000000078 0.000000383 46 1 -0.000005066 0.000001772 0.000000069 47 1 -0.000005020 0.000005058 0.000001348 48 1 -0.000004256 0.000003511 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002802 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 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -2.18D-11 DEPred=-8.07D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-7.25938910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.879731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902600 8.103192 6.706991 2 9 0 -1.697893 11.030904 3.033320 3 9 0 2.321165 9.169556 -0.074205 4 8 0 1.177289 8.315287 4.492405 5 7 0 1.079651 11.286684 4.980745 6 7 0 2.365485 11.070310 5.325350 7 7 0 2.158534 13.025097 4.211833 8 7 0 -0.480521 7.326316 6.511782 9 7 0 3.577087 4.015051 12.028571 10 6 0 2.968312 12.140094 4.843951 11 6 0 0.977209 12.448405 4.315612 12 6 0 0.046924 10.313816 5.240873 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258151 8.319295 4.395906 15 6 0 -1.262563 7.089625 3.487109 16 6 0 -1.427921 7.895407 5.824347 17 6 0 -2.170537 7.374847 8.072305 18 6 0 -0.877214 7.027836 7.795481 19 6 0 2.820750 4.525180 11.313055 20 6 0 0.069092 6.385301 8.712485 21 6 0 -0.209423 6.270614 10.078572 22 6 0 0.686321 5.659719 10.934049 23 6 0 1.889816 5.153211 10.432547 24 6 0 2.181420 5.264950 9.070389 25 6 0 1.275748 5.875587 8.223226 26 6 0 0.192779 9.629640 2.811920 27 6 0 1.221341 9.171542 1.995039 28 6 0 1.317731 9.627866 0.693656 29 6 0 0.424131 10.533346 0.153395 30 6 0 -0.604219 11.000358 0.960190 31 6 0 -0.697883 10.542425 2.259054 32 1 0 4.029020 12.289430 4.960029 33 1 0 0.037413 12.824341 3.946956 34 1 0 0.991747 7.853993 5.328310 35 1 0 -2.085141 8.975135 4.125341 36 1 0 -2.727368 7.232214 8.982033 37 1 0 -1.127674 6.672299 10.482485 38 1 0 0.464403 5.577737 11.987972 39 1 0 3.110765 4.872502 8.683992 40 1 0 1.494980 5.956865 7.169198 41 1 0 1.937645 8.464621 2.381728 42 1 0 0.534630 10.864774 -0.868141 43 1 0 -1.328736 11.713597 0.596333 44 1 0 -0.907541 10.831541 5.209481 45 1 0 0.199165 9.921062 6.243318 46 1 0 -0.412162 6.452182 3.721671 47 1 0 -2.178109 6.518190 3.627629 48 1 0 -1.197732 7.387454 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849606 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647028 4.215468 4.784575 0.000000 5 N 5.382646 3.401858 5.619262 3.012841 0.000000 6 N 6.202052 4.665404 5.724511 3.113801 1.348681 7 N 7.487727 4.498636 5.767302 4.819116 2.185702 8 N 2.551100 5.225482 7.390684 2.793614 4.523575 9 N 9.328368 12.568299 13.214516 9.002491 10.430038 10 C 7.364449 5.126613 5.781968 4.237982 2.077032 11 C 6.297022 3.287819 5.641592 4.141732 1.342568 12 C 3.966870 2.903772 5.893349 2.414963 1.442451 13 C 3.993461 2.856061 4.868961 1.405055 2.493536 14 C 2.844649 3.066405 5.789330 2.437354 3.822664 15 C 3.752956 3.991130 5.463714 2.909595 5.033112 16 C 1.731160 4.206431 7.104366 2.955924 4.301203 17 C 1.711866 6.243518 9.474281 4.990797 5.951802 18 C 2.538384 6.275049 8.760625 4.097416 5.467161 19 C 8.171581 11.458472 12.308107 7.974154 9.425896 20 C 3.975439 7.546971 9.488405 4.770956 6.242650 21 C 4.688188 8.632003 10.857561 6.108103 7.267085 22 C 6.059615 9.846605 11.669333 6.984831 8.201176 23 C 6.749030 10.107794 11.256507 6.766957 8.246091 24 C 6.283990 9.205514 9.944299 5.592027 7.362090 25 C 4.971900 7.896516 8.988354 4.458796 6.311269 26 C 5.204133 2.363726 3.615442 2.349641 2.869868 27 C 6.352224 3.613472 2.343372 2.640445 3.661740 28 C 7.503067 4.066513 1.344076 4.021577 4.602987 29 C 7.740956 3.611719 2.347437 4.930926 4.929556 30 C 6.833875 2.344125 3.602732 4.781205 4.368324 31 C 5.531255 1.355772 4.055061 3.669369 3.334838 32 H 8.283950 6.172004 6.163919 4.913741 3.115238 33 H 6.208923 2.657524 5.894295 4.682776 2.125880 34 H 4.138696 4.753305 5.717100 0.972602 3.451362 35 H 2.844897 2.359801 6.090117 3.348669 4.011345 36 H 2.442360 7.132815 10.547816 6.047821 6.851454 37 H 4.410462 8.649431 11.383079 6.625203 7.512256 38 H 6.753028 10.705062 12.721826 8.011611 9.059351 39 H 7.106789 9.642572 9.787449 5.758515 7.679922 40 H 4.915188 7.283255 7.966860 3.581662 5.776574 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764902 4.498128 2.587625 5.970624 5.889356 43 H 7.269953 2.557587 4.499282 5.745263 5.020523 44 H 3.696849 2.323807 6.411246 3.345482 2.051440 45 H 3.624996 3.890329 6.706619 2.569228 2.057734 46 H 4.223772 4.805375 5.409610 2.567401 5.213750 47 H 3.538303 4.576942 6.401312 3.903344 5.931481 48 H 4.648423 3.724833 4.678729 3.271880 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850244 6.688086 0.000000 9 N 9.807029 12.012269 7.606814 0.000000 10 C 1.318932 1.355930 6.152119 10.863042 0.000000 11 C 2.201369 1.318663 5.760550 11.720518 2.082952 12 C 2.440317 3.587320 3.289159 9.910062 3.468046 13 C 3.198287 4.419693 2.953874 9.960635 4.224017 14 C 4.643565 5.818264 2.463259 10.008177 5.715089 15 C 5.691020 6.889046 3.133091 10.287457 6.726705 16 C 4.971815 6.463481 1.301537 8.865645 6.189137 17 C 6.463568 8.097496 2.300813 7.744382 7.716063 18 C 5.740927 7.617443 1.376349 6.843736 7.045195 19 C 8.882489 11.095697 6.465058 1.159414 9.992897 20 C 6.220564 8.289061 2.455744 5.377782 7.515895 21 C 7.229132 9.254669 3.729610 4.819514 8.482337 22 C 7.971925 10.079901 4.867803 3.501349 9.181069 23 C 7.830823 10.036738 5.070827 2.586423 9.011775 24 C 6.910962 9.155653 4.228668 3.501567 8.108611 25 C 6.047343 8.245368 2.849235 4.820622 7.316305 26 C 3.621258 4.165703 4.409945 11.310340 4.258534 27 C 4.000669 4.543390 5.167413 11.524352 4.469956 28 C 4.962964 4.962428 6.510102 12.848683 5.124515 29 C 5.550342 5.068322 7.178615 13.908597 5.572774 30 C 5.280024 4.722875 6.658383 13.739974 5.398664 31 C 4.366355 4.258653 5.336319 12.503017 4.761851 32 H 2.094531 2.144697 6.883052 10.891917 1.077440 33 H 3.224362 2.147002 6.088913 12.467773 3.140536 34 H 3.497408 5.417401 1.961281 8.143399 4.744689 35 H 5.063384 5.866725 3.314892 10.914408 6.005894 36 H 7.351154 8.954571 3.340556 7.705692 8.582061 37 H 7.625005 9.512008 4.075908 5.620153 8.858157 38 H 8.841550 10.899615 5.825725 3.483166 10.018539 39 H 7.088634 9.347286 4.861793 3.484090 8.220954 40 H 5.504987 7.690658 2.492027 5.631990 6.768294 41 H 3.954437 4.918945 4.919412 10.749326 4.542457 42 H 6.461703 5.754145 8.247089 14.916448 6.338552 43 H 6.035287 5.191621 7.413518 14.629791 6.057127 44 H 3.283769 3.899718 3.763634 10.633739 4.107087 45 H 2.618469 4.195366 2.695692 8.930872 3.814513 46 H 5.622652 7.074741 2.924637 9.531962 6.711145 47 H 6.651940 7.841404 3.442849 10.486363 7.718219 48 H 5.879869 6.795540 4.132813 11.228166 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528895 1.560214 0.000000 15 C 5.866815 3.896903 2.549982 1.529058 0.000000 16 C 5.365699 2.892113 2.503808 1.499649 2.477763 17 C 7.054221 4.644533 4.772234 3.903888 4.682926 18 C 6.703054 4.263534 4.238391 3.656513 4.326012 19 C 10.730346 8.835939 8.881155 8.881424 9.192130 20 C 7.544428 5.242692 5.249814 4.912714 5.438192 21 C 8.531406 6.310034 6.508887 6.131038 6.725122 22 C 9.485493 7.381172 7.567854 7.321313 7.829412 23 C 9.563974 7.548615 7.585021 7.508317 7.869327 24 C 8.698278 6.686727 6.541361 6.558236 6.809072 25 C 7.652484 5.486558 5.287168 5.200071 5.508876 26 C 3.289659 2.527684 1.516853 2.516191 3.004260 27 C 4.022746 3.635860 2.525834 3.555048 3.567973 28 C 4.603255 4.771022 3.793505 4.696187 4.572085 29 C 4.614910 5.106163 4.334264 5.072572 5.081121 30 C 3.982036 4.384013 3.832055 4.406798 4.702401 31 C 3.266209 3.081922 2.546903 3.134062 3.707939 32 H 3.123155 4.454100 5.118968 6.635841 7.563617 33 H 1.077243 2.824366 3.702398 4.709085 5.898166 34 H 4.704720 2.636488 1.919518 2.479501 3.009351 35 H 4.634415 2.753576 2.157479 1.089607 2.153862 36 H 7.918839 5.584733 5.821978 4.936892 5.688600 37 H 8.707712 6.489594 6.815523 6.306827 7.009111 38 H 10.311845 8.253974 8.534829 8.253654 8.805276 39 H 9.001616 7.130925 6.869952 7.025346 7.144874 40 H 7.109932 4.979792 4.552348 4.566395 4.737612 41 H 4.531322 3.894747 2.722406 3.780363 3.654286 42 H 5.438296 6.153167 5.413616 6.115858 6.037371 43 H 4.437383 5.042180 4.676268 5.095393 5.453630 44 H 2.639229 1.086291 2.183263 2.663872 4.134555 45 H 3.272440 1.087349 2.157230 2.846464 4.213119 46 H 6.183673 4.175040 2.772091 2.157869 1.088363 47 H 6.752541 4.686162 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598182 5.684325 0.000000 20 C 3.586476 2.530805 1.466030 4.218369 0.000000 21 C 4.714141 3.015030 2.496365 3.708428 1.398899 22 C 5.964677 4.392366 3.763907 2.446756 2.417186 23 C 6.305754 5.195467 4.257322 1.427009 2.791361 24 C 5.521181 4.938357 3.753452 2.446539 2.417687 25 C 4.140546 3.761309 2.479091 3.709133 1.398285 26 C 3.835225 6.192012 5.722775 10.258218 6.734813 27 C 4.828116 7.187914 6.530278 10.534334 7.363076 28 C 6.071573 8.466910 7.874887 11.877209 8.739275 29 C 6.522922 8.911653 8.507853 12.898831 9.517896 30 C 5.829171 8.135101 7.910541 12.682277 9.047109 31 C 4.500108 6.782046 6.560222 11.426414 7.714707 32 H 7.059227 8.501406 7.732741 10.104673 8.038699 33 H 5.474138 7.182655 7.017631 11.440386 8.010774 34 H 2.470336 4.214158 3.203510 7.088259 3.802760 35 H 2.117633 4.259899 4.326775 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825390 2.718475 2.721971 4.570559 2.155810 38 H 6.851479 5.050244 4.634620 2.667539 3.396652 39 H 6.157531 5.876057 4.619404 2.667717 3.397226 40 H 3.756318 4.032654 2.677034 4.580276 2.144399 41 H 4.847955 7.102636 6.268692 9.801411 6.920516 42 H 7.580115 9.971414 9.579861 13.921147 10.586349 43 H 6.474608 8.684673 8.601625 13.555062 9.809005 44 H 3.044625 4.662581 4.599618 9.535406 5.744032 45 H 2.631772 3.929872 3.455222 7.854329 4.314547 46 H 2.745161 4.782386 4.140480 8.473143 5.014409 47 H 2.699088 4.526484 4.395799 9.382241 5.560875 48 H 3.427878 5.713607 5.374974 10.150566 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015551 9.053885 8.999573 7.885027 6.674427 27 C 8.706663 9.618994 9.369386 8.139028 7.046743 28 C 10.083649 11.000478 10.732931 9.484231 8.412834 29 C 10.820416 11.833996 11.694231 10.505086 9.356396 30 C 10.279652 11.387088 11.407668 10.316492 9.085662 31 C 8.923666 10.050491 10.126490 9.084955 7.825979 32 H 8.966048 9.529723 9.243932 8.345777 7.704955 33 H 8.978250 10.028577 10.214721 9.380337 8.252584 34 H 5.149261 6.027639 5.844141 4.703362 3.517853 35 H 6.802478 8.064210 8.377842 7.511492 6.139661 36 H 2.909832 4.235136 5.267318 5.289058 4.294318 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087105 8.705367 7.418592 6.423730 42 H 11.894976 12.899895 12.734364 11.525811 10.396836 43 H 10.990532 12.148180 12.253524 11.212309 9.951643 44 H 6.708016 7.877742 8.206648 7.445484 6.197653 45 H 5.310545 6.356046 6.568132 5.796641 4.630868 46 H 6.362724 7.338464 7.212647 6.061763 4.842055 47 H 6.749199 7.894662 8.044755 7.085177 5.784599 48 H 7.780696 8.868331 8.852765 7.736758 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137650 5.712875 6.259615 6.255183 33 H 3.393901 4.307505 4.737154 4.448518 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234998 8.256595 9.528859 9.938524 9.113541 37 H 8.326286 9.154279 10.513636 11.135792 10.472832 38 H 10.034522 10.646459 12.028852 12.830311 12.335264 39 H 8.101002 8.172744 9.469631 10.584622 10.536073 40 H 5.845586 6.097618 7.445825 8.444666 8.270142 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263446 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360036 3.611719 4.716606 5.485242 5.324338 47 H 3.995950 4.611062 5.522607 5.912989 5.448138 48 H 2.664143 3.038878 3.795284 4.214904 3.949873 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388298 5.246261 0.000000 35 H 2.804267 7.004586 4.399255 3.488744 0.000000 36 H 7.763681 9.348835 8.016725 5.250534 5.199777 37 H 9.098759 9.414944 9.050866 5.696829 6.828841 38 H 10.984119 10.351101 10.832983 7.057658 8.936635 39 H 9.377294 8.349964 9.752781 4.963882 8.038055 40 H 7.067215 7.169600 7.724608 2.690949 5.585006 41 H 3.358322 5.064647 5.006793 3.154352 4.414025 42 H 3.376736 6.943196 5.222287 6.904329 5.947167 43 H 2.129381 6.933901 3.785075 6.532442 4.530477 44 H 2.971962 5.153378 2.541290 3.533725 2.451193 45 H 4.130998 4.682284 3.705195 2.395454 3.255558 46 H 4.353272 7.438487 6.391970 2.552905 3.054030 47 H 4.500949 8.579683 6.691641 3.837274 2.508573 48 H 3.199564 7.595267 5.774929 3.652598 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263600 0.000000 38 H 4.686189 2.449339 0.000000 39 H 6.304036 4.943501 4.291489 0.000000 40 H 4.768764 4.285793 4.942308 2.466009 0.000000 41 H 8.175891 8.844821 10.138267 7.348337 5.422607 42 H 10.993727 12.213796 13.900983 11.566634 9.466185 43 H 9.610355 11.099149 13.062679 11.485642 9.182369 44 H 5.522597 6.719548 8.685196 7.983054 5.777116 45 H 4.826495 5.503227 7.206655 6.318407 4.272148 46 H 5.800003 6.802133 8.358514 6.287371 3.970891 47 H 5.429655 6.936585 8.818313 7.499818 5.133165 48 H 6.718193 8.072394 9.857015 7.990550 5.625158 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478326 7.181641 6.118505 1.767085 0.000000 46 H 3.371491 6.436906 6.187919 4.651642 4.331923 47 H 4.720201 6.816429 6.074739 4.766718 4.906404 48 H 3.315800 5.103995 4.705280 4.427656 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6491428016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6092907110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000030 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000160 0.000005706 0.000002188 2 9 0.000002882 0.000004325 0.000002023 3 9 -0.000002766 -0.000002416 -0.000001280 4 8 -0.000001157 -0.000001277 -0.000000570 5 7 0.000004700 -0.000001160 0.000000282 6 7 0.000004844 -0.000003898 -0.000001117 7 7 0.000007241 -0.000003116 -0.000000077 8 7 -0.000001440 0.000001123 0.000000370 9 7 -0.000003645 -0.000007446 -0.000003339 10 6 0.000006221 -0.000004718 -0.000000979 11 6 0.000006582 -0.000000790 0.000000082 12 6 0.000003029 0.000000493 0.000000625 13 6 0.000000533 0.000000773 0.000000315 14 6 -0.000001194 0.000003186 0.000001165 15 6 -0.000004057 0.000003411 0.000000865 16 6 -0.000001103 0.000003213 0.000001031 17 6 -0.000000235 0.000004010 0.000001487 18 6 -0.000001119 0.000001763 0.000000610 19 6 -0.000003253 -0.000005926 -0.000002671 20 6 -0.000001648 -0.000000206 -0.000000222 21 6 -0.000000840 -0.000000037 -0.000000144 22 6 -0.000001363 -0.000001842 -0.000000928 23 6 -0.000002713 -0.000003957 -0.000001872 24 6 -0.000003485 -0.000004243 -0.000002071 25 6 -0.000002868 -0.000002414 -0.000001257 26 6 0.000000101 0.000000953 0.000000317 27 6 -0.000001243 -0.000000878 -0.000000512 28 6 -0.000001340 -0.000000780 -0.000000425 29 6 -0.000000095 0.000001074 0.000000368 30 6 0.000001404 0.000002723 0.000001210 31 6 0.000001480 0.000002597 0.000001189 32 1 0.000006584 -0.000006706 -0.000001802 33 1 0.000006870 0.000000820 0.000001189 34 1 -0.000001281 -0.000001190 -0.000000652 35 1 -0.000000149 0.000004775 0.000001827 36 1 0.000000159 0.000004867 0.000001899 37 1 0.000000176 0.000001627 0.000000641 38 1 -0.000000776 -0.000001681 -0.000000740 39 1 -0.000004439 -0.000005879 -0.000002809 40 1 -0.000003530 -0.000002550 -0.000001409 41 1 -0.000002319 -0.000002253 -0.000001160 42 1 -0.000000187 0.000001048 0.000000387 43 1 0.000002413 0.000004168 0.000001911 44 1 0.000004043 0.000002324 0.000001380 45 1 0.000003154 0.000000066 0.000000445 46 1 -0.000005076 0.000001766 0.000000065 47 1 -0.000005006 0.000005048 0.000001334 48 1 -0.000004250 0.000003503 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002803 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 0.000000060 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 1.55D-11 DEPred=-2.88D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.16018609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Quartic linear search produced a step of -0.66623. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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1.85426 0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 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3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 -0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 -0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.833638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103203 6.706991 2 9 0 -1.697893 11.030896 3.033321 3 9 0 2.321178 9.169572 -0.074201 4 8 0 1.177294 8.315285 4.492406 5 7 0 1.079640 11.286687 4.980744 6 7 0 2.365480 11.070317 5.325332 7 7 0 2.158502 13.025117 4.211841 8 7 0 -0.480521 7.326305 6.511777 9 7 0 3.577078 4.015038 12.028569 10 6 0 2.968294 12.140111 4.843940 11 6 0 0.977183 12.448414 4.315626 12 6 0 0.046922 10.313810 5.240875 13 6 0 0.063480 9.133608 4.239532 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262549 7.089614 3.487107 16 6 0 -1.427919 7.895401 5.824343 17 6 0 -2.170531 7.374860 8.072307 18 6 0 -0.877212 7.027837 7.795479 19 6 0 2.820743 4.525169 11.313053 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209403 6.270656 10.078579 22 6 0 0.686338 5.659757 10.934055 23 6 0 1.889811 5.153203 10.432546 24 6 0 2.181396 5.264900 9.070379 25 6 0 1.275726 5.875541 8.223217 26 6 0 0.192784 9.629639 2.811921 27 6 0 1.221350 9.171548 1.995042 28 6 0 1.317741 9.627876 0.693660 29 6 0 0.424140 10.533355 0.153400 30 6 0 -0.604213 11.000361 0.960194 31 6 0 -0.697880 10.542424 2.259057 32 1 0 4.029002 12.289453 4.960008 33 1 0 0.037380 12.824347 3.946984 34 1 0 0.991751 7.853987 5.328308 35 1 0 -2.085137 8.975122 4.125332 36 1 0 -2.727359 7.232235 8.982037 37 1 0 -1.127635 6.672377 10.482496 38 1 0 0.464436 5.577808 11.987984 39 1 0 3.110723 4.872418 8.683977 40 1 0 1.494942 5.956788 7.169183 41 1 0 1.937655 8.464628 2.381730 42 1 0 0.534640 10.864787 -0.868135 43 1 0 -1.328733 11.713599 0.596337 44 1 0 -0.907547 10.831527 5.209486 45 1 0 0.199169 9.921055 6.243318 46 1 0 -0.412150 6.452171 3.721678 47 1 0 -2.178096 6.518179 3.627620 48 1 0 -1.197709 7.387442 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382627 3.401849 5.619258 3.012846 0.000000 6 N 6.202043 4.665390 5.724486 3.113801 1.348681 7 N 7.487702 4.498623 5.767308 4.819129 2.185702 8 N 2.551100 5.225480 7.390687 2.793617 4.523581 9 N 9.328367 12.568297 13.214520 9.002491 10.430049 10 C 7.364434 5.126597 5.781952 4.237989 2.077032 11 C 6.296995 3.287810 5.641605 4.141745 1.342568 12 C 3.966852 2.903771 5.893348 2.414963 1.442451 13 C 3.993454 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752967 3.991134 5.463720 2.909592 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243505 9.474283 4.990794 5.951786 18 C 2.538383 6.275042 8.760627 4.097415 5.467156 19 C 8.171580 11.458469 12.308111 7.974154 9.425906 20 C 3.975438 7.546966 9.488408 4.770955 6.242650 21 C 4.688188 8.631984 10.857554 6.108090 7.267057 22 C 6.059615 9.846588 11.669328 6.984820 8.201155 23 C 6.749029 10.107790 11.256510 6.766957 8.246099 24 C 6.283989 9.205523 9.944312 5.592040 7.362126 25 C 4.971899 7.896526 8.988368 4.458811 6.311306 26 C 5.204127 2.363726 3.615442 2.349641 2.869864 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503065 4.066513 1.344076 4.021578 4.602981 29 C 7.740952 3.611719 2.347437 4.930927 4.929548 30 C 6.833868 2.344125 3.602732 4.781205 4.368314 31 C 5.531245 1.355772 4.055061 3.669369 3.334829 32 H 8.283939 6.171986 6.163893 4.913746 3.115238 33 H 6.208887 2.657521 5.894323 4.682791 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451370 35 H 2.844897 2.359799 6.090115 3.348669 4.011343 36 H 2.442361 7.132801 10.547817 6.047818 6.851435 37 H 4.410462 8.649398 11.383064 6.625181 7.512202 38 H 6.753029 10.705038 12.721815 8.011595 9.059315 39 H 7.106787 9.642591 9.787471 5.758538 7.679979 40 H 4.915185 7.283278 7.966885 3.581696 5.776640 41 H 6.501270 4.497501 2.583724 2.248423 3.931296 42 H 8.764898 4.498128 2.587625 5.970624 5.889347 43 H 7.269943 2.557587 4.499282 5.745263 5.020512 44 H 3.696820 2.323809 6.411249 3.345481 2.051440 45 H 3.624983 3.890331 6.706616 2.569226 2.057735 46 H 4.223778 4.805381 5.409626 2.567400 5.213753 47 H 3.538322 4.576943 6.401315 3.903343 5.931480 48 H 4.648434 3.724842 4.678729 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688094 0.000000 9 N 9.807055 12.012290 7.606813 0.000000 10 C 1.318932 1.355930 6.152132 10.863072 0.000000 11 C 2.201369 1.318663 5.760554 11.720528 2.082952 12 C 2.440317 3.587320 3.289160 9.910062 3.468047 13 C 3.198281 4.419697 2.953875 9.960634 4.224016 14 C 4.643563 5.818265 2.463258 10.008175 5.715089 15 C 5.691015 6.889050 3.133085 10.287448 6.726704 16 C 4.971818 6.463479 1.301537 8.865644 6.189139 17 C 6.463565 8.097476 2.300814 7.744381 7.716054 18 C 5.740933 7.617439 1.376349 6.843735 7.045200 19 C 8.882513 11.095715 6.465057 1.159414 9.992925 20 C 6.220577 8.289064 2.455743 5.377781 7.515907 21 C 7.229116 9.254638 3.729608 4.819514 8.482317 22 C 7.971917 10.079879 4.867801 3.501349 9.181057 23 C 7.830845 10.036752 5.070826 2.586423 9.011799 24 C 6.911015 9.155702 4.228669 3.501567 8.108669 25 C 6.047396 8.245415 2.849237 4.820622 7.316361 26 C 3.621242 4.165704 4.409946 11.310340 4.258524 27 C 4.000649 4.543396 5.167416 11.524354 4.469945 28 C 4.962940 4.962431 6.510105 12.848685 5.124497 29 C 5.550316 5.068316 7.178617 13.908598 5.572750 30 C 5.280000 4.722864 6.658383 13.739973 5.398641 31 C 4.366335 4.258644 5.336318 12.503016 4.761833 32 H 2.094531 2.144697 6.883068 10.891958 1.077440 33 H 3.224362 2.147002 6.088912 12.467775 3.140536 34 H 3.497416 5.417415 1.961284 8.143399 4.744702 35 H 5.063382 5.866721 3.314892 10.914407 6.005890 36 H 7.351148 8.954545 3.340556 7.705690 8.582048 37 H 7.624963 9.511945 4.075903 5.620154 8.858107 38 H 8.841525 10.899572 5.825722 3.483166 10.018508 39 H 7.088712 9.347365 4.861796 3.484090 8.221042 40 H 5.505071 7.690739 2.492031 5.631990 6.768383 41 H 3.954421 4.918957 4.919416 10.749329 4.542452 42 H 6.461675 5.754138 8.247091 14.916449 6.338527 43 H 6.035263 5.191604 7.413517 14.629790 6.057101 44 H 3.283770 3.899716 3.763628 10.633733 4.107087 45 H 2.618474 4.195365 2.695695 8.930870 3.814515 46 H 5.622651 7.074752 2.924626 9.531946 6.711150 47 H 6.651937 7.841405 3.442847 10.486358 7.718218 48 H 5.879856 6.795542 4.132806 11.228153 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866820 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054197 4.644516 4.772228 3.903888 4.682932 18 C 6.703045 4.263525 4.238388 3.656512 4.326011 19 C 10.730355 8.835938 8.881155 8.881422 9.192121 20 C 7.544424 5.242686 5.249812 4.912713 5.438188 21 C 8.531372 6.310006 6.508873 6.131033 6.725125 22 C 9.485466 7.381149 7.567842 7.321309 7.829412 23 C 9.563979 7.548613 7.585020 7.508315 7.869319 24 C 8.698314 6.686746 6.541372 6.558236 6.809057 25 C 7.652519 5.486580 5.287181 5.200072 5.508861 26 C 3.289666 2.527683 1.516852 2.516191 3.004263 27 C 4.022758 3.635860 2.525835 3.555049 3.567977 28 C 4.603265 4.771021 3.793505 4.696189 4.572091 29 C 4.614914 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118965 6.635840 7.563615 33 H 1.077243 2.824366 3.702407 4.709086 5.898174 34 H 4.704731 2.636489 1.919518 2.479501 3.009345 35 H 4.634412 2.753579 2.157479 1.089607 2.153862 36 H 7.918809 5.584714 5.821972 4.936893 5.688608 37 H 8.707648 6.489546 6.815497 6.306820 7.009119 38 H 10.311800 8.253940 8.534810 8.253649 8.805280 39 H 9.001678 7.130959 6.869973 7.025348 7.144853 40 H 7.109998 4.979837 4.552376 4.566398 4.737588 41 H 4.531337 3.894747 2.722406 3.780364 3.654289 42 H 5.438299 6.153165 5.413616 6.115859 6.037379 43 H 4.437376 5.042178 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846468 4.213119 46 H 6.183684 4.175040 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708428 1.398899 22 C 5.964675 4.392367 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258218 6.734811 27 C 4.828118 7.187913 6.530278 10.534336 7.363077 28 C 6.071575 8.466909 7.874887 11.877211 8.739276 29 C 6.522922 8.911649 8.507852 12.898832 9.517895 30 C 5.829169 8.135094 7.910537 12.682276 9.047106 31 C 4.500106 6.782038 6.560217 11.426413 7.714703 32 H 7.059232 8.501402 7.732750 10.104711 8.038718 33 H 5.474129 7.182623 7.017615 11.440387 8.010763 34 H 2.470338 4.214157 3.203510 7.088259 3.802760 35 H 2.117634 4.259899 4.326775 9.774103 5.691208 36 H 3.478414 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102637 6.268694 9.801414 6.920518 42 H 7.580115 9.971411 9.579860 13.921148 10.586349 43 H 6.474605 8.684664 8.601621 13.555061 9.809002 44 H 3.044614 4.662555 4.599602 9.535399 5.744019 45 H 2.631773 3.929858 3.455214 7.854327 4.314541 46 H 2.745158 4.782387 4.140474 8.473129 5.014400 47 H 2.699092 4.526500 4.395805 9.382237 5.560877 48 H 3.427878 5.713613 5.374972 10.150554 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053874 8.999572 7.885038 6.674440 27 C 8.706653 9.618985 9.369387 8.139041 7.046757 28 C 10.083640 11.000470 10.732933 9.484244 8.412848 29 C 10.820404 11.833986 11.694232 10.505098 9.356408 30 C 10.279637 11.387076 11.407667 10.316503 9.085673 31 C 8.923650 10.050477 10.126488 9.084965 7.825990 32 H 8.966034 9.529718 9.243964 8.345846 7.705020 33 H 8.978209 10.028543 10.214718 9.380364 8.252611 34 H 5.149250 6.027630 5.844141 4.703373 3.517867 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286426 9.087099 8.705370 7.418605 6.423745 42 H 11.894964 12.899885 12.734365 11.525823 10.396848 43 H 10.990515 12.148165 12.253522 11.212319 9.951654 44 H 6.707982 7.877714 8.206639 7.445495 6.197665 45 H 5.310515 6.356021 6.568128 5.796660 4.630892 46 H 6.362722 7.338459 7.212634 6.061740 4.842033 47 H 6.749214 7.894673 8.044752 7.085161 5.784582 48 H 7.780696 8.868328 8.852754 7.736740 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138624 5.137633 5.712849 6.259584 6.255154 33 H 3.393918 4.307529 4.737179 4.448540 3.558016 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876683 4.949829 4.038914 36 H 7.234993 8.256594 9.528857 9.938519 9.113533 37 H 8.326261 9.154259 10.513617 11.135770 10.472805 38 H 10.034504 10.646445 12.028838 12.830294 12.335245 39 H 8.101023 8.172766 9.469653 10.584644 10.536094 40 H 5.845613 6.097645 7.445850 8.444691 8.270166 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360045 3.611731 4.716621 5.485257 5.324351 47 H 3.995951 4.611064 5.522610 5.912992 5.448140 48 H 2.664144 3.038877 3.795286 4.214911 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717575 0.000000 33 H 2.932044 4.152755 0.000000 34 H 4.416203 5.388311 5.246271 0.000000 35 H 2.804265 7.004582 4.399252 3.488745 0.000000 36 H 7.763672 9.348828 8.016686 5.250532 5.199778 37 H 9.098731 9.414899 9.050796 5.696811 6.828834 38 H 10.984099 10.351075 10.832931 7.057644 8.936631 39 H 9.377314 8.350066 9.752832 4.963901 8.038059 40 H 7.067239 7.169698 7.724664 2.690983 5.585011 41 H 3.358322 5.064636 5.006817 3.154353 4.414025 42 H 3.376736 6.943161 5.222309 6.904330 5.947165 43 H 2.129381 6.933870 3.785084 6.532442 4.530475 44 H 2.971965 5.153378 2.541285 3.533723 2.451193 45 H 4.130997 4.682288 3.705190 2.395454 3.255566 46 H 4.353282 7.438491 6.391984 2.552898 3.054031 47 H 4.500950 8.579681 6.691643 3.837272 2.508571 48 H 3.199572 7.595255 5.774942 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686193 2.449341 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844805 10.138256 7.348359 5.422635 42 H 10.993723 12.213774 13.900967 11.566656 9.466209 43 H 9.610345 11.099121 13.062657 11.485662 9.182392 44 H 5.522568 6.719494 8.685156 7.983080 5.777149 45 H 4.826479 5.503175 7.206618 6.318441 4.272197 46 H 5.800006 6.802137 8.358513 6.287342 3.970856 47 H 5.429673 6.936611 8.818331 7.499793 5.133132 48 H 6.718202 8.072399 9.857015 7.990527 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181639 6.118504 1.767085 0.000000 46 H 3.371502 6.436922 6.187931 4.651639 4.331920 47 H 4.720203 6.816432 6.074741 4.766715 4.906407 48 H 3.315793 5.104003 4.705292 4.427658 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495796764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097275761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000004 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000019 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3441. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3054 754. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3441. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3091 1659. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000117 0.000005675 0.000002207 2 9 0.000002907 0.000004297 0.000002004 3 9 -0.000002756 -0.000002423 -0.000001267 4 8 -0.000001090 -0.000001313 -0.000000620 5 7 0.000004820 -0.000001302 0.000000129 6 7 0.000004461 -0.000003688 -0.000000866 7 7 0.000007487 -0.000003037 -0.000000325 8 7 -0.000001481 0.000001266 0.000000249 9 7 -0.000003632 -0.000007479 -0.000003314 10 6 0.000006270 -0.000004731 -0.000001052 11 6 0.000006402 -0.000001058 0.000000431 12 6 0.000003229 0.000000656 0.000000596 13 6 0.000000246 0.000000764 0.000000294 14 6 -0.000001127 0.000003192 0.000001110 15 6 -0.000004082 0.000003369 0.000000801 16 6 -0.000000903 0.000003167 0.000001129 17 6 -0.000000274 0.000004084 0.000001571 18 6 -0.000001104 0.000001717 0.000000486 19 6 -0.000003288 -0.000005855 -0.000002742 20 6 -0.000001612 -0.000000236 -0.000000284 21 6 -0.000000879 -0.000000068 -0.000000080 22 6 -0.000001319 -0.000001894 -0.000000892 23 6 -0.000002671 -0.000004000 -0.000001856 24 6 -0.000003455 -0.000004251 -0.000001993 25 6 -0.000002880 -0.000002341 -0.000001268 26 6 0.000000134 0.000000877 0.000000331 27 6 -0.000001320 -0.000000838 -0.000000454 28 6 -0.000001326 -0.000000763 -0.000000484 29 6 -0.000000088 0.000001038 0.000000390 30 6 0.000001340 0.000002745 0.000001251 31 6 0.000001495 0.000002572 0.000001197 32 1 0.000006604 -0.000006712 -0.000001782 33 1 0.000006857 0.000000901 0.000001161 34 1 -0.000001314 -0.000001190 -0.000000624 35 1 -0.000000091 0.000004777 0.000001845 36 1 0.000000125 0.000004882 0.000001908 37 1 0.000000156 0.000001593 0.000000629 38 1 -0.000000781 -0.000001688 -0.000000767 39 1 -0.000004466 -0.000005864 -0.000002803 40 1 -0.000003538 -0.000002541 -0.000001414 41 1 -0.000002297 -0.000002274 -0.000001158 42 1 -0.000000186 0.000001052 0.000000375 43 1 0.000002425 0.000004166 0.000001894 44 1 0.000004107 0.000002351 0.000001420 45 1 0.000003124 0.000000061 0.000000388 46 1 -0.000005073 0.000001776 0.000000058 47 1 -0.000005009 0.000005054 0.000001350 48 1 -0.000004263 0.000003508 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007487 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 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= -1.46D-11 DEPred=-2.83D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.64381981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 -0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.410743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706997 2 9 0 -1.697905 11.030887 3.033307 3 9 0 2.321188 9.169573 -0.074193 4 8 0 1.177294 8.315299 4.492413 5 7 0 1.079630 11.286693 4.980751 6 7 0 2.365461 11.070331 5.325374 7 7 0 2.158508 13.025113 4.211847 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577081 4.015019 12.028553 10 6 0 2.968286 12.140119 4.843981 11 6 0 0.977188 12.448409 4.315611 12 6 0 0.046907 10.313819 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820745 4.525155 11.313040 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209388 6.270674 10.078580 22 6 0 0.686353 5.659770 10.934053 23 6 0 1.889813 5.153194 10.432536 24 6 0 2.181386 5.264875 9.070366 25 6 0 1.275718 5.875521 8.223207 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995046 28 6 0 1.317746 9.627874 0.693663 29 6 0 0.424141 10.533346 0.153396 30 6 0 -0.604218 11.000349 0.960184 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028990 12.289465 4.960074 33 1 0 0.037393 12.824334 3.946938 34 1 0 0.991749 7.853997 5.328314 35 1 0 -2.085140 8.975117 4.125329 36 1 0 -2.727348 7.232259 8.982047 37 1 0 -1.127610 6.672413 10.482503 38 1 0 0.464460 5.577834 11.987986 39 1 0 3.110705 4.872375 8.683958 40 1 0 1.494924 5.956755 7.169170 41 1 0 1.937661 8.464638 2.381740 42 1 0 0.534642 10.864774 -0.868140 43 1 0 -1.328740 11.713580 0.596322 44 1 0 -0.907561 10.831537 5.209471 45 1 0 0.199143 9.921066 6.243318 46 1 0 -0.412139 6.452175 3.721681 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401863 5.619263 3.012838 0.000000 6 N 6.202014 4.665412 5.724523 3.113803 1.348681 7 N 7.487690 4.498645 5.767303 4.819112 2.185702 8 N 2.551100 5.225485 7.390683 2.793616 4.523582 9 N 9.328367 12.568306 13.214505 9.002487 10.430053 10 C 7.364410 5.126623 5.781981 4.237983 2.077032 11 C 6.296988 3.287824 5.641584 4.141726 1.342568 12 C 3.966837 2.903772 5.893348 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752977 3.991131 5.463720 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243505 9.474279 4.990787 5.951769 18 C 2.538383 6.275045 8.760622 4.097410 5.467149 19 C 8.171579 11.458478 12.308097 7.974150 9.425909 20 C 3.975438 7.546971 9.488400 4.770950 6.242646 21 C 4.688189 8.631986 10.857543 6.108080 7.267041 22 C 6.059616 9.846592 11.669314 6.984811 8.201143 23 C 6.749029 10.107798 11.256498 6.766953 8.246100 24 C 6.283988 9.205535 9.944303 5.592043 7.362141 25 C 4.971898 7.896536 8.988361 4.458814 6.311320 26 C 5.204124 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344075 4.021578 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929559 30 C 6.833866 2.344125 3.602732 4.781205 4.368328 31 C 5.531242 1.355772 4.055061 3.669369 3.334842 32 H 8.283910 6.172015 6.163940 4.913744 3.115238 33 H 6.208891 2.657523 5.894276 4.682767 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442361 7.132799 10.547814 6.047810 6.851415 37 H 4.410464 8.649395 11.383050 6.625166 7.512174 38 H 6.753030 10.705039 12.721799 8.011582 9.059296 39 H 7.106786 9.642606 9.787464 5.758546 7.680005 40 H 4.915182 7.283291 7.966883 3.581710 5.776668 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889359 43 H 7.269942 2.557587 4.499282 5.745263 5.020528 44 H 3.696814 2.323806 6.411244 3.345481 2.051440 45 H 3.624955 3.890329 6.706620 2.569228 2.057734 46 H 4.223789 4.805378 5.409620 2.567403 5.213751 47 H 3.538336 4.576941 6.401316 3.903345 5.931481 48 H 4.648442 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688092 0.000000 9 N 9.807041 12.012286 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863054 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440316 3.587320 3.289168 9.910076 3.468046 13 C 3.198290 4.419693 2.953877 9.960635 4.224020 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133079 10.287436 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463530 8.097461 2.300814 7.744381 7.716024 18 C 5.740909 7.617430 1.376349 6.843735 7.045178 19 C 8.882497 11.095710 6.465056 1.159414 9.992906 20 C 6.220554 8.289056 2.455743 5.377781 7.515885 21 C 7.229075 9.254617 3.729607 4.819514 8.482277 22 C 7.971879 10.079860 4.867800 3.501349 9.181020 23 C 7.830827 10.036746 5.070825 2.586423 9.011780 24 C 6.911018 9.155710 4.228668 3.501567 8.108669 25 C 6.047399 8.245422 2.849236 4.820622 7.316361 26 C 3.621268 4.165706 4.409946 11.310339 4.258544 27 C 4.000679 4.543391 5.167413 11.524345 4.469967 28 C 4.962977 4.962432 6.510102 12.848676 5.124529 29 C 5.550355 5.068329 7.178615 13.908593 5.572790 30 C 5.280036 4.722884 6.658384 13.739974 5.398679 31 C 4.366365 4.258660 5.336320 12.503018 4.761863 32 H 2.094531 2.144697 6.883056 10.891927 1.077440 33 H 3.224362 2.147002 6.088921 12.467794 3.140536 34 H 3.497413 5.417403 1.961282 8.143396 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351106 8.954527 3.340556 7.705690 8.582011 37 H 7.624907 9.511913 4.075902 5.620154 8.858053 38 H 8.841477 10.899545 5.825721 3.483166 10.018459 39 H 7.088733 9.347384 4.861795 3.484089 8.221059 40 H 5.505096 7.690760 2.492031 5.631990 6.768404 41 H 3.954445 4.918943 4.919411 10.749316 4.542465 42 H 6.461716 5.754153 8.247089 14.916442 6.338569 43 H 6.035299 5.191632 7.413519 14.629792 6.057143 44 H 3.283768 3.899719 3.763644 10.633757 4.107086 45 H 2.618466 4.195365 2.695702 8.930890 3.814510 46 H 5.622656 7.074744 2.924620 9.531932 6.711150 47 H 6.651943 7.841406 3.442837 10.486339 7.718223 48 H 5.879874 6.795544 4.132801 11.228141 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644506 4.772223 3.903889 4.682938 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730362 8.835951 8.881156 8.881419 9.192109 20 C 7.544427 5.242692 5.249811 4.912712 5.438182 21 C 8.531365 6.310003 6.508867 6.131032 6.725123 22 C 9.485462 7.381150 7.567838 7.321307 7.829408 23 C 9.563986 7.548624 7.585021 7.508312 7.869309 24 C 8.698330 6.686768 6.541379 6.558234 6.809043 25 C 7.652534 5.486601 5.287188 5.200070 5.508848 26 C 3.289656 2.527684 1.516853 2.516191 3.004262 27 C 4.022739 3.635860 2.525835 3.555050 3.567977 28 C 4.603249 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081126 30 C 3.982036 4.384013 3.832055 4.406799 4.702404 31 C 3.266210 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454100 5.118973 6.635845 7.563624 33 H 1.077243 2.824365 3.702391 4.709082 5.898161 34 H 4.704720 2.636492 1.919519 2.479500 3.009344 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918802 5.584702 5.821966 4.936893 5.688616 37 H 8.707632 6.489532 6.815487 6.306818 7.009122 38 H 10.311790 8.253935 8.534804 8.253647 8.805278 39 H 9.001702 7.130989 6.869983 7.025346 7.144835 40 H 7.110023 4.979869 4.552389 4.566396 4.737569 41 H 4.531313 3.894747 2.722406 3.780365 3.654290 42 H 5.438292 6.153166 5.413616 6.115859 6.037376 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213116 46 H 6.183672 4.175040 2.772092 2.157870 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734809 27 C 4.828117 7.187909 6.530274 10.534328 7.363072 28 C 6.071574 8.466906 7.874884 11.877202 8.739271 29 C 6.522922 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059222 8.501364 7.732721 10.104680 8.038686 33 H 5.474134 7.182631 7.017626 11.440405 8.010777 34 H 2.470335 4.214150 3.203505 7.088256 3.802755 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801402 6.920510 42 H 7.580115 9.971409 9.579857 13.921142 10.586345 43 H 6.474606 8.684664 8.601621 13.555063 9.809003 44 H 3.044622 4.662557 4.599614 9.535422 5.744036 45 H 2.631765 3.929838 3.455211 7.854345 4.314547 46 H 2.745160 4.782394 4.140474 8.473115 5.014394 47 H 2.699091 4.526507 4.395802 9.382220 5.560868 48 H 3.427878 5.713618 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885041 6.674443 27 C 8.706643 9.618975 9.369380 8.139038 7.046756 28 C 10.083631 11.000459 10.732925 9.484239 8.412845 29 C 10.820398 11.833979 11.694227 10.505096 9.356408 30 C 10.279634 11.387073 11.407667 10.316506 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965980 9.529665 9.243932 8.345838 7.705013 33 H 8.978217 10.028554 10.214735 9.380385 8.252631 34 H 5.149240 6.027621 5.844138 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705359 7.418599 6.423740 42 H 11.894958 12.899878 12.734359 11.525820 10.396847 43 H 10.990514 12.148165 12.253525 11.212324 9.951659 44 H 6.707990 7.877726 8.206661 7.445524 6.197693 45 H 5.310509 6.356022 6.568144 5.796689 4.630919 46 H 6.362721 7.338454 7.212622 6.061723 4.842017 47 H 6.749212 7.894668 8.044737 7.085139 5.784561 48 H 7.780694 8.868324 8.852745 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138651 5.137666 5.712896 6.259637 6.255203 33 H 3.393889 4.307489 4.737136 4.448501 3.557989 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326252 9.154247 10.513606 11.135761 10.472799 38 H 10.034497 10.646433 12.028826 12.830286 12.335240 39 H 8.101029 8.172767 9.469651 10.584645 10.536100 40 H 5.845621 6.097649 7.445852 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360041 3.611727 4.716616 5.485251 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038880 3.795288 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717611 0.000000 33 H 2.932022 4.152755 0.000000 34 H 4.416203 5.388303 5.246259 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763670 9.348781 8.016696 5.250525 5.199778 37 H 9.098725 9.414830 9.050799 5.696797 6.828834 38 H 10.984095 10.351010 10.832939 7.057633 8.936631 39 H 9.377323 8.350077 9.752858 4.963909 8.038060 40 H 7.067249 7.169715 7.724688 2.690997 5.585011 41 H 3.358322 5.064659 5.006777 3.154351 4.414026 42 H 3.376736 6.943220 5.222271 6.904329 5.947167 43 H 2.129381 6.933921 3.785066 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682281 3.705197 2.395460 3.255557 46 H 4.353277 7.438495 6.391966 2.552896 3.054031 47 H 4.500949 8.579689 6.691636 3.837269 2.508572 48 H 3.199567 7.595277 5.774923 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844790 10.138240 7.348356 5.422636 42 H 10.993722 12.213765 13.900957 11.566655 9.466211 43 H 9.610345 11.099117 13.062655 11.485670 9.182399 44 H 5.522567 6.719493 8.685165 7.983115 5.777183 45 H 4.826455 5.503155 7.206613 6.318480 4.272237 46 H 5.800015 6.802141 8.358510 6.287320 3.970833 47 H 5.429683 6.936617 8.818329 7.499764 5.133102 48 H 6.718208 8.072401 9.857013 7.990511 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436915 6.187925 4.651642 4.331919 47 H 4.720205 6.816432 6.074739 4.766718 4.906401 48 H 3.315800 5.104000 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495275959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096755011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000005 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 0.000005689 0.000002231 2 9 0.000002877 0.000004334 0.000002022 3 9 -0.000002761 -0.000002436 -0.000001271 4 8 -0.000001055 -0.000001393 -0.000000712 5 7 0.000004749 -0.000001338 -0.000000070 6 7 0.000004896 -0.000003738 -0.000000745 7 7 0.000007451 -0.000003297 -0.000000221 8 7 -0.000001433 0.000001272 0.000000387 9 7 -0.000003629 -0.000007486 -0.000003288 10 6 0.000006141 -0.000004657 -0.000001219 11 6 0.000006434 -0.000000553 0.000000519 12 6 0.000002976 0.000000411 0.000000557 13 6 0.000000273 0.000000719 0.000000410 14 6 -0.000001145 0.000003126 0.000001067 15 6 -0.000004048 0.000003441 0.000000848 16 6 -0.000000861 0.000003206 0.000001102 17 6 -0.000000253 0.000004024 0.000001470 18 6 -0.000001127 0.000001718 0.000000598 19 6 -0.000003332 -0.000005805 -0.000002825 20 6 -0.000001631 -0.000000244 -0.000000299 21 6 -0.000000867 -0.000000040 -0.000000128 22 6 -0.000001301 -0.000001928 -0.000000951 23 6 -0.000002637 -0.000004029 -0.000001801 24 6 -0.000003451 -0.000004217 -0.000001937 25 6 -0.000002917 -0.000002355 -0.000001246 26 6 0.000000178 0.000000835 0.000000419 27 6 -0.000001142 -0.000000918 -0.000000609 28 6 -0.000001455 -0.000000691 -0.000000397 29 6 -0.000000025 0.000000986 0.000000393 30 6 0.000001451 0.000002737 0.000001130 31 6 0.000001322 0.000002753 0.000001168 32 1 0.000006567 -0.000006743 -0.000001819 33 1 0.000006842 0.000000882 0.000001215 34 1 -0.000001363 -0.000001159 -0.000000601 35 1 -0.000000143 0.000004808 0.000001821 36 1 0.000000137 0.000004869 0.000001873 37 1 0.000000153 0.000001552 0.000000626 38 1 -0.000000803 -0.000001712 -0.000000764 39 1 -0.000004452 -0.000005829 -0.000002808 40 1 -0.000003510 -0.000002515 -0.000001409 41 1 -0.000002322 -0.000002275 -0.000001157 42 1 -0.000000202 0.000001047 0.000000415 43 1 0.000002422 0.000004167 0.000001922 44 1 0.000004059 0.000002368 0.000001380 45 1 0.000003175 0.000000084 0.000000465 46 1 -0.000005054 0.000001767 0.000000075 47 1 -0.000005019 0.000005048 0.000001341 48 1 -0.000004254 0.000003515 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002802 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 0.000000060 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= 5.73D-11 DEPred=-7.41D-12 R=-7.73D+00 Trust test=-7.73D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.46268580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53994 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -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 0.000280 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.060586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902603 8.103178 6.706980 2 9 0 -1.697878 11.030909 3.033340 3 9 0 2.321166 9.169574 -0.074212 4 8 0 1.177291 8.315261 4.492392 5 7 0 1.079654 11.286672 4.980739 6 7 0 2.365505 11.070290 5.325280 7 7 0 2.158498 13.025116 4.211840 8 7 0 -0.480522 7.326306 6.511778 9 7 0 3.577081 4.015077 12.028592 10 6 0 2.968307 12.140092 4.843891 11 6 0 0.977179 12.448416 4.315653 12 6 0 0.046941 10.313793 5.240879 13 6 0 0.063484 9.133597 4.239530 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262565 7.089618 3.487100 16 6 0 -1.427921 7.895395 5.824340 17 6 0 -2.170542 7.374837 8.072297 18 6 0 -0.877217 7.027828 7.795476 19 6 0 2.820744 4.525199 11.313072 20 6 0 0.069088 6.385299 8.712485 21 6 0 -0.209423 6.270632 10.078575 22 6 0 0.686320 5.659744 10.934057 23 6 0 1.889810 5.153222 10.432558 24 6 0 2.181411 5.264942 9.070398 25 6 0 1.275740 5.875572 8.223230 26 6 0 0.192787 9.629636 2.811921 27 6 0 1.221345 9.171543 1.995035 28 6 0 1.317736 9.627881 0.693657 29 6 0 0.424141 10.533372 0.153407 30 6 0 -0.604205 11.000381 0.960209 31 6 0 -0.697871 10.542434 2.259068 32 1 0 4.029020 12.289426 4.959926 33 1 0 0.037366 12.824362 3.947050 34 1 0 0.991751 7.853968 5.328298 35 1 0 -2.085135 8.975129 4.125337 36 1 0 -2.727374 7.232204 8.982024 37 1 0 -1.127670 6.672328 10.482485 38 1 0 0.464405 5.577778 11.987982 39 1 0 3.110753 4.872484 8.684003 40 1 0 1.494969 5.956835 7.169200 41 1 0 1.937646 8.464613 2.381714 42 1 0 0.534640 10.864811 -0.868125 43 1 0 -1.328720 11.713628 0.596360 44 1 0 -0.907528 10.831511 5.209507 45 1 0 0.199201 9.921032 6.243319 46 1 0 -0.412171 6.452167 3.721664 47 1 0 -2.178117 6.518189 3.627613 48 1 0 -1.197726 7.387450 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849598 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647032 4.215468 4.784577 0.000000 5 N 5.382649 3.401832 5.619251 3.012856 0.000000 6 N 6.202081 4.665363 5.724438 3.113798 1.348681 7 N 7.487719 4.498595 5.767313 4.819150 2.185702 8 N 2.551100 5.225473 7.390694 2.793617 4.523575 9 N 9.328367 12.568280 13.214539 9.002493 10.430028 10 C 7.364466 5.126565 5.781912 4.237998 2.077032 11 C 6.297003 3.287793 5.641632 4.141770 1.342568 12 C 3.966872 2.903770 5.893346 2.414964 1.442451 13 C 3.993463 2.856061 4.868962 1.405055 2.493537 14 C 2.844649 3.066404 5.789333 2.437353 3.822662 15 C 3.752953 3.991136 5.463724 2.909589 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301205 17 C 1.711866 6.243506 9.474288 4.990802 5.951804 18 C 2.538384 6.275036 8.760635 4.097420 5.467161 19 C 8.171580 11.458453 12.308128 7.974156 9.425887 20 C 3.975438 7.546956 9.488418 4.770959 6.242646 21 C 4.688187 8.631979 10.857570 6.108103 7.267070 22 C 6.059614 9.846580 11.669345 6.984831 8.201161 23 C 6.749030 10.107776 11.256525 6.766960 8.246084 24 C 6.283990 9.205505 9.944323 5.592033 7.362093 25 C 4.971900 7.896509 8.988376 4.458803 6.311276 26 C 5.204132 2.363726 3.615442 2.349642 2.869856 27 C 6.352226 3.613472 2.343372 2.640446 3.661732 28 C 7.503068 4.066513 1.344076 4.021578 4.602971 29 C 7.740955 3.611720 2.347437 4.930927 4.929533 30 C 6.833871 2.344126 3.602732 4.781205 4.368296 31 C 5.531250 1.355772 4.055061 3.669369 3.334814 32 H 8.283977 6.171949 6.163829 4.913750 3.115238 33 H 6.208882 2.657520 5.894384 4.682822 2.125880 34 H 4.138703 4.753303 5.717104 0.972602 3.451375 35 H 2.844896 2.359799 6.090115 3.348668 4.011338 36 H 2.442361 7.132801 10.547822 6.047827 6.851456 37 H 4.410460 8.649400 11.383082 6.625201 7.512234 38 H 6.753027 10.705032 12.721835 8.011610 9.059330 39 H 7.106789 9.642568 9.787480 5.758523 7.679931 40 H 4.915188 7.283257 7.966888 3.581674 5.776592 41 H 6.501274 4.497501 2.583724 2.248423 3.931297 42 H 8.764900 4.498128 2.587625 5.970624 5.889331 43 H 7.269947 2.557588 4.499282 5.745264 5.020491 44 H 3.696829 2.323814 6.411254 3.345480 2.051439 45 H 3.625019 3.890334 6.706610 2.569222 2.057736 46 H 4.223766 4.805384 5.409631 2.567397 5.213757 47 H 3.538300 4.576945 6.401320 3.903341 5.931480 48 H 4.648422 3.724846 4.678733 3.271868 5.180245 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688092 0.000000 9 N 9.807056 12.012277 7.606814 0.000000 10 C 1.318932 1.355930 6.152139 10.863075 0.000000 11 C 2.201369 1.318663 5.760545 11.720501 2.082952 12 C 2.440317 3.587320 3.289146 9.910033 3.468047 13 C 3.198270 4.419702 2.953871 9.960628 4.224010 14 C 4.643558 5.818264 2.463260 10.008179 5.715084 15 C 5.691005 6.889053 3.133096 10.287471 6.726697 16 C 4.971830 6.463482 1.301537 8.865645 6.189148 17 C 6.463606 8.097491 2.300814 7.744380 7.716089 18 C 5.740959 7.617445 1.376349 6.843735 7.045222 19 C 8.882517 11.095703 6.465058 1.159414 9.992930 20 C 6.220597 8.289065 2.455744 5.377781 7.515925 21 C 7.229162 9.254657 3.729609 4.819514 8.482361 22 C 7.971954 10.079891 4.867803 3.501348 9.181095 23 C 7.830854 10.036744 5.070827 2.586422 9.011809 24 C 6.910996 9.155676 4.228669 3.501567 8.108653 25 C 6.047379 8.245391 2.849237 4.820622 7.316346 26 C 3.621209 4.165702 4.409945 11.310339 4.258498 27 C 4.000609 4.543403 5.167419 11.524362 4.469916 28 C 4.962892 4.962429 6.510108 12.848695 5.124455 29 C 5.550265 5.068299 7.178619 13.908603 5.572699 30 C 5.279954 4.722837 6.658382 13.739969 5.398590 31 C 4.366298 4.258624 5.336316 12.503008 4.761795 32 H 2.094531 2.144696 6.883079 10.891977 1.077440 33 H 3.224363 2.147002 6.088897 12.467735 3.140536 34 H 3.497418 5.417430 1.961285 8.143400 4.744711 35 H 5.063374 5.866710 3.314891 10.914406 6.005879 36 H 7.351196 8.954564 3.340556 7.705689 8.582091 37 H 7.625031 9.511981 4.075905 5.620152 8.858172 38 H 8.841576 10.899595 5.825723 3.483164 10.018559 39 H 7.088668 9.347322 4.861796 3.484091 8.221002 40 H 5.505024 7.690698 2.492031 5.631990 6.768342 41 H 3.954389 4.918975 4.919421 10.749343 4.542436 42 H 6.461622 5.754119 8.247093 14.916455 6.338471 43 H 6.035218 5.191568 7.413515 14.629781 6.057048 44 H 3.283773 3.899713 3.763603 10.633693 4.107087 45 H 2.618484 4.195365 2.695681 8.930832 3.814521 46 H 5.622644 7.074763 2.924641 9.531977 6.711149 47 H 6.651931 7.841405 3.442860 10.486388 7.718212 48 H 5.879837 6.795542 4.132816 11.228177 6.761058 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439282 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866828 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892109 2.503808 1.499649 2.477763 17 C 7.054200 4.644526 4.772234 3.903888 4.682927 18 C 6.703039 4.263519 4.238388 3.656513 4.326017 19 C 10.730329 8.835910 8.881148 8.881425 9.192143 20 C 7.544412 5.242671 5.249810 4.912715 5.438200 21 C 8.531372 6.310005 6.508878 6.131036 6.725132 22 C 9.485460 7.381141 7.567845 7.321312 7.829423 23 C 9.563958 7.548588 7.585015 7.508318 7.869339 24 C 8.698280 6.686708 6.541360 6.558240 6.809084 25 C 7.652488 5.486544 5.287169 5.200075 5.508886 26 C 3.289681 2.527683 1.516853 2.516192 3.004265 27 C 4.022783 3.635859 2.525835 3.555050 3.567979 28 C 4.603287 4.771019 3.793505 4.696190 4.572095 29 C 4.614925 5.106160 4.334264 5.072575 5.081134 30 C 3.982033 4.384009 3.832055 4.406801 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118955 6.635834 7.563603 33 H 1.077243 2.824367 3.702429 4.709092 5.898192 34 H 4.704745 2.636484 1.919517 2.479503 3.009349 35 H 4.634405 2.753580 2.157479 1.089607 2.153862 36 H 7.918813 5.584726 5.821978 4.936892 5.688602 37 H 8.707663 6.489561 6.815510 6.306823 7.009119 38 H 10.311801 8.253939 8.534817 8.253652 8.805288 39 H 9.001632 7.130911 6.869954 7.025351 7.144886 40 H 7.109955 4.979787 4.552354 4.566401 4.737621 41 H 4.531368 3.894747 2.722407 3.780365 3.654290 42 H 5.438309 6.153162 5.413615 6.115861 6.037385 43 H 4.437366 5.042176 4.676268 5.095395 5.453643 44 H 2.639220 1.086291 2.183262 2.663864 4.134550 45 H 3.272433 1.087350 2.157230 2.846475 4.213123 46 H 6.183698 4.175039 2.772093 2.157870 1.088363 47 H 6.752546 4.686162 3.498510 2.163458 1.088352 48 H 5.818392 4.236235 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015030 2.496364 3.708427 1.398899 22 C 5.964676 4.392365 3.763906 2.446755 2.417186 23 C 6.305754 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753452 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835226 6.192011 5.722774 10.258216 6.734811 27 C 4.828120 7.187918 6.530283 10.534344 7.363083 28 C 6.071577 8.466913 7.874892 11.877220 8.739283 29 C 6.522924 8.911652 8.507855 12.898835 9.517898 30 C 5.829170 8.135096 7.910537 12.682272 9.047105 31 C 4.500106 6.782040 6.560216 11.426406 7.714700 32 H 7.059244 8.501448 7.732782 10.104732 8.038749 33 H 5.474122 7.182608 7.017596 11.440348 8.010738 34 H 2.470342 4.214166 3.203516 7.088260 3.802764 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825387 2.718475 2.721970 4.570559 2.155810 38 H 6.851477 5.050243 4.634620 2.667538 3.396652 39 H 6.157534 5.876056 4.619404 2.667717 3.397226 40 H 3.756321 4.032653 2.677035 4.580276 2.144399 41 H 4.847960 7.102644 6.268702 9.801428 6.920528 42 H 7.580117 9.971413 9.579863 13.921153 10.586353 43 H 6.474606 8.684665 8.601619 13.555053 9.808998 44 H 3.044603 4.662549 4.599583 9.535360 5.743991 45 H 2.631782 3.929880 3.455213 7.854291 4.314524 46 H 2.745159 4.782384 4.140483 8.473158 5.014417 47 H 2.699092 4.526490 4.395811 9.382265 5.560892 48 H 3.427878 5.713609 5.374978 10.150577 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015544 9.053879 8.999571 7.885031 6.674432 27 C 8.706665 9.618997 9.369394 8.139043 7.046758 28 C 10.083651 11.000482 10.732942 9.484248 8.412850 29 C 10.820412 11.833994 11.694236 10.505097 9.356407 30 C 10.279640 11.387077 11.407664 10.316496 9.085667 31 C 8.923652 10.050477 10.126482 9.084955 7.825980 32 H 8.966094 9.529773 9.243989 8.345838 7.705013 33 H 8.978189 10.028518 10.214683 9.380323 8.252573 34 H 5.149262 6.027640 5.844143 4.703366 3.517858 35 H 6.802474 8.064206 8.377840 7.511494 6.139663 36 H 2.909832 4.235135 5.267315 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286442 9.087116 8.705383 7.418612 6.423749 42 H 11.894972 12.899893 12.734370 11.525824 10.396849 43 H 10.990515 12.148163 12.253516 11.212309 9.951645 44 H 6.707965 7.877690 8.206603 7.445449 6.197622 45 H 5.310516 6.356012 6.568097 5.796612 4.630845 46 H 6.362733 7.338476 7.212660 6.061775 4.842065 47 H 6.749219 7.894685 8.044777 7.085197 5.784616 48 H 7.780703 8.868339 8.852775 7.736767 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138589 5.137589 5.712788 6.259513 6.255090 33 H 3.393958 4.307582 4.737237 4.448591 3.558054 34 H 3.181744 3.591568 4.973222 5.854988 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038915 36 H 7.234997 8.256599 9.528862 9.938522 9.113535 37 H 8.326273 9.154275 10.513632 11.135781 10.472813 38 H 10.034512 10.646460 12.028853 12.830304 12.335248 39 H 8.101011 8.172764 9.469654 10.584640 10.536083 40 H 5.845599 6.097639 7.445848 8.444685 8.270155 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898899 4.197669 5.176237 5.237019 4.263456 45 H 3.443754 4.433332 5.668845 6.124751 5.451762 46 H 3.360048 3.611735 4.716627 5.485263 5.324356 47 H 3.995953 4.611067 5.522614 5.912998 5.448145 48 H 2.664146 3.038879 3.795291 4.214917 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717527 0.000000 33 H 2.932074 4.152755 0.000000 34 H 4.416203 5.388320 5.246286 0.000000 35 H 2.804265 7.004569 4.399249 3.488746 0.000000 36 H 7.763674 9.348883 8.016669 5.250542 5.199776 37 H 9.098738 9.414983 9.050787 5.696829 6.828834 38 H 10.984101 10.351149 10.832910 7.057657 8.936630 39 H 9.377299 8.350030 9.752784 4.963886 8.038059 40 H 7.067224 7.169659 7.724622 2.690959 5.585011 41 H 3.358322 5.064605 5.006870 3.154356 4.414024 42 H 3.376736 6.943083 5.222359 6.904331 5.947166 43 H 2.129381 6.933803 3.785108 6.532442 4.530476 44 H 2.971971 5.153379 2.541275 3.533714 2.451190 45 H 4.130997 4.682297 3.705181 2.395444 3.255575 46 H 4.353286 7.438486 6.392008 2.552903 3.054031 47 H 4.500954 8.579673 6.691653 3.837277 2.508571 48 H 3.199577 7.595232 5.774969 3.652591 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263603 0.000000 38 H 4.686189 2.449340 0.000000 39 H 6.304032 4.943501 4.291489 0.000000 40 H 4.768761 4.285793 4.942308 2.466009 0.000000 41 H 8.175899 8.844825 10.138276 7.348362 5.422631 42 H 10.993726 12.213785 13.900977 11.566655 9.466206 43 H 9.610346 11.099125 13.062657 11.485649 9.182380 44 H 5.522565 6.719491 8.685139 7.983026 5.777097 45 H 4.826504 5.503198 7.206618 6.318379 4.272134 46 H 5.800000 6.802140 8.358526 6.287384 3.970899 47 H 5.429661 6.936603 8.818337 7.499838 5.133178 48 H 6.718195 8.072400 9.857023 7.990559 5.625164 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657642 6.246485 4.715576 0.000000 45 H 4.478318 7.181634 6.118503 1.767085 0.000000 46 H 3.371505 6.436929 6.187937 4.651635 4.331921 47 H 4.720204 6.816439 6.074747 4.766710 4.906413 48 H 3.315794 5.104010 4.705299 4.427658 4.776975 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498645497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100124418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2242 2089. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000157 0.000005705 0.000002215 2 9 0.000002937 0.000004232 0.000002036 3 9 -0.000002778 -0.000002420 -0.000001254 4 8 -0.000001037 -0.000001296 -0.000000600 5 7 0.000004524 -0.000001178 0.000000522 6 7 0.000004438 -0.000003851 -0.000001191 7 7 0.000007461 -0.000002959 -0.000000168 8 7 -0.000001408 0.000001226 0.000000248 9 7 -0.000003564 -0.000007499 -0.000003302 10 6 0.000006298 -0.000004554 -0.000000977 11 6 0.000006593 -0.000001345 0.000000001 12 6 0.000003276 0.000000816 0.000000686 13 6 0.000000220 0.000000883 0.000000288 14 6 -0.000001112 0.000003206 0.000001081 15 6 -0.000004078 0.000003335 0.000000764 16 6 -0.000001059 0.000003227 0.000001106 17 6 -0.000000218 0.000004093 0.000001580 18 6 -0.000001138 0.000001695 0.000000513 19 6 -0.000003351 -0.000005877 -0.000002710 20 6 -0.000001642 -0.000000223 -0.000000295 21 6 -0.000000861 -0.000000030 -0.000000066 22 6 -0.000001399 -0.000001861 -0.000000850 23 6 -0.000002615 -0.000004009 -0.000001835 24 6 -0.000003459 -0.000004234 -0.000002089 25 6 -0.000002893 -0.000002382 -0.000001293 26 6 0.000000093 0.000000889 0.000000264 27 6 -0.000001423 -0.000000811 -0.000000360 28 6 -0.000001245 -0.000000788 -0.000000603 29 6 -0.000000142 0.000001051 0.000000432 30 6 0.000001286 0.000002740 0.000001349 31 6 0.000001600 0.000002505 0.000001172 32 1 0.000006622 -0.000006720 -0.000001745 33 1 0.000006896 0.000000889 0.000001155 34 1 -0.000001307 -0.000001222 -0.000000629 35 1 -0.000000081 0.000004750 0.000001831 36 1 0.000000122 0.000004855 0.000001907 37 1 0.000000168 0.000001601 0.000000621 38 1 -0.000000778 -0.000001689 -0.000000774 39 1 -0.000004455 -0.000005871 -0.000002807 40 1 -0.000003545 -0.000002540 -0.000001409 41 1 -0.000002284 -0.000002282 -0.000001136 42 1 -0.000000171 0.000001053 0.000000351 43 1 0.000002429 0.000004167 0.000001886 44 1 0.000004161 0.000002337 0.000001444 45 1 0.000003107 0.000000028 0.000000361 46 1 -0.000005083 0.000001779 0.000000060 47 1 -0.000005007 0.000005069 0.000001354 48 1 -0.000004255 0.000003507 0.000000866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000002805 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 0.000000067 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= -5.96D-11 DEPred=-4.06D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.46564988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48177 0.51823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53994 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.456040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103199 6.706989 2 9 0 -1.697891 11.030898 3.033324 3 9 0 2.321177 9.169573 -0.074202 4 8 0 1.177293 8.315281 4.492403 5 7 0 1.079642 11.286683 4.980745 6 7 0 2.365483 11.070311 5.325328 7 7 0 2.158504 13.025114 4.211843 8 7 0 -0.480522 7.326305 6.511777 9 7 0 3.577080 4.015047 12.028572 10 6 0 2.968297 12.140106 4.843937 11 6 0 0.977184 12.448412 4.315630 12 6 0 0.046924 10.313806 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262553 7.089615 3.487105 16 6 0 -1.427920 7.895399 5.824341 17 6 0 -2.170533 7.374857 8.072305 18 6 0 -0.877212 7.027836 7.795478 19 6 0 2.820744 4.525176 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209406 6.270652 10.078578 22 6 0 0.686336 5.659756 10.934055 23 6 0 1.889812 5.153208 10.432547 24 6 0 2.181399 5.264908 9.070382 25 6 0 1.275729 5.875547 8.223219 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221348 9.171547 1.995040 28 6 0 1.317740 9.627877 0.693660 29 6 0 0.424140 10.533358 0.153401 30 6 0 -0.604212 11.000365 0.960196 31 6 0 -0.697879 10.542425 2.259058 32 1 0 4.029005 12.289446 4.960002 33 1 0 0.037381 12.824347 3.946991 34 1 0 0.991751 7.853983 5.328306 35 1 0 -2.085138 8.975123 4.125333 36 1 0 -2.727361 7.232232 8.982035 37 1 0 -1.127641 6.672370 10.482494 38 1 0 0.464432 5.577805 11.987984 39 1 0 3.110729 4.872430 8.683981 40 1 0 1.494947 5.956796 7.169185 41 1 0 1.937653 8.464626 2.381727 42 1 0 0.534640 10.864792 -0.868133 43 1 0 -1.328731 11.713604 0.596341 44 1 0 -0.907545 10.831525 5.209489 45 1 0 0.199172 9.921050 6.243318 46 1 0 -0.412154 6.452171 3.721673 47 1 0 -2.178100 6.518180 3.627619 48 1 0 -1.197715 7.387444 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382629 3.401848 5.619258 3.012847 0.000000 6 N 6.202047 4.665388 5.724482 3.113800 1.348681 7 N 7.487704 4.498621 5.767308 4.819130 2.185702 8 N 2.551100 5.225479 7.390688 2.793616 4.523579 9 N 9.328367 12.568293 13.214522 9.002490 10.430041 10 C 7.364438 5.126595 5.781948 4.237990 2.077032 11 C 6.296996 3.287809 5.641607 4.141747 1.342568 12 C 3.966854 2.903771 5.893347 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752965 3.991134 5.463721 2.909592 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301201 17 C 1.711866 6.243505 9.474283 4.990795 5.951787 18 C 2.538383 6.275041 8.760628 4.097415 5.467155 19 C 8.171579 11.458466 12.308113 7.974154 9.425899 20 C 3.975438 7.546964 9.488409 4.770955 6.242647 21 C 4.688188 8.631983 10.857556 6.108092 7.267056 22 C 6.059615 9.846586 11.669330 6.984821 8.201152 23 C 6.749029 10.107787 11.256512 6.766957 8.246093 24 C 6.283989 9.205520 9.944313 5.592038 7.362117 25 C 4.971899 7.896523 8.988368 4.458809 6.311298 26 C 5.204128 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602980 29 C 7.740953 3.611719 2.347437 4.930927 4.929546 30 C 6.833868 2.344126 3.602732 4.781205 4.368313 31 C 5.531246 1.355772 4.055061 3.669369 3.334828 32 H 8.283943 6.171983 6.163887 4.913747 3.115238 33 H 6.208887 2.657521 5.894327 4.682793 2.125880 34 H 4.138696 4.753305 5.717101 0.972602 3.451370 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132800 10.547818 6.047819 6.851436 37 H 4.410462 8.649398 11.383066 6.625184 7.512205 38 H 6.753029 10.705036 12.721817 8.011596 9.059314 39 H 7.106788 9.642587 9.787472 5.758535 7.679969 40 H 4.915185 7.283274 7.966885 3.581692 5.776630 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764898 4.498128 2.587625 5.970624 5.889346 43 H 7.269944 2.557587 4.499282 5.745263 5.020510 44 H 3.696822 2.323810 6.411249 3.345481 2.051440 45 H 3.624987 3.890331 6.706615 2.569225 2.057735 46 H 4.223778 4.805380 5.409625 2.567400 5.213753 47 H 3.538318 4.576943 6.401317 3.903343 5.931480 48 H 4.648432 3.724841 4.678731 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688092 0.000000 9 N 9.807049 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863065 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289157 9.910056 3.468047 13 C 3.198280 4.419698 2.953874 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008175 5.715088 15 C 5.691015 6.889051 3.133087 10.287453 6.726703 16 C 4.971819 6.463479 1.301537 8.865644 6.189140 17 C 6.463567 8.097477 2.300814 7.744381 7.716056 18 C 5.740934 7.617438 1.376349 6.843735 7.045200 19 C 8.882507 11.095707 6.465057 1.159414 9.992918 20 C 6.220576 8.289061 2.455743 5.377781 7.515905 21 C 7.229119 9.254638 3.729608 4.819514 8.482319 22 C 7.971917 10.079876 4.867801 3.501348 9.181057 23 C 7.830841 10.036746 5.070826 2.586422 9.011794 24 C 6.911007 9.155693 4.228669 3.501567 8.108661 25 C 6.047389 8.245407 2.849237 4.820622 7.316353 26 C 3.621240 4.165704 4.409946 11.310339 4.258522 27 C 4.000646 4.543397 5.167416 11.524354 4.469942 28 C 4.962936 4.962430 6.510105 12.848686 5.124494 29 C 5.550311 5.068315 7.178617 13.908598 5.572746 30 C 5.279996 4.722861 6.658383 13.739972 5.398637 31 C 4.366333 4.258643 5.336318 12.503013 4.761830 32 H 2.094531 2.144697 6.883067 10.891951 1.077440 33 H 3.224362 2.147002 6.088910 12.467766 3.140536 34 H 3.497415 5.417416 1.961284 8.143398 4.744702 35 H 5.063380 5.866720 3.314892 10.914406 6.005889 36 H 7.351151 8.954546 3.340556 7.705689 8.582051 37 H 7.624969 9.511948 4.075903 5.620153 8.858113 38 H 8.841527 10.899571 5.825722 3.483165 10.018509 39 H 7.088700 9.347353 4.861796 3.484090 8.221030 40 H 5.505060 7.690728 2.492031 5.631990 6.768372 41 H 3.954418 4.918959 4.919416 10.749330 4.542451 42 H 6.461670 5.754136 8.247091 14.916449 6.338522 43 H 6.035260 5.191601 7.413517 14.629787 6.057097 44 H 3.283770 3.899716 3.763624 10.633726 4.107086 45 H 2.618475 4.195365 2.695692 8.930862 3.814516 46 H 5.622650 7.074753 2.924630 9.531954 6.711149 47 H 6.651937 7.841406 3.442848 10.486362 7.718218 48 H 5.879856 6.795543 4.132808 11.228159 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503808 1.499649 2.477763 17 C 7.054197 4.644516 4.772228 3.903888 4.682932 18 C 6.703043 4.263523 4.238387 3.656512 4.326013 19 C 10.730347 8.835932 8.881152 8.881422 9.192125 20 C 7.544420 5.242682 5.249811 4.912713 5.438191 21 C 8.531370 6.310005 6.508873 6.131034 6.725127 22 C 9.485462 7.381147 7.567842 7.321310 7.829415 23 C 9.563973 7.548607 7.585018 7.508315 7.869323 24 C 8.698306 6.686739 6.541369 6.558237 6.809063 25 C 7.652512 5.486573 5.287179 5.200072 5.508867 26 C 3.289667 2.527683 1.516853 2.516191 3.004263 27 C 4.022760 3.635859 2.525835 3.555050 3.567977 28 C 4.603267 4.771021 3.793505 4.696189 4.572091 29 C 4.614915 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384011 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702409 4.709087 5.898176 34 H 4.704732 2.636488 1.919518 2.479501 3.009346 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918809 5.584714 5.821972 4.936893 5.688609 37 H 8.707650 6.489547 6.815499 6.306820 7.009120 38 H 10.311798 8.253938 8.534811 8.253649 8.805282 39 H 9.001667 7.130950 6.869969 7.025349 7.144860 40 H 7.109989 4.979828 4.552372 4.566398 4.737595 41 H 4.531339 3.894747 2.722406 3.780365 3.654289 42 H 5.438299 6.153164 5.413616 6.115859 6.037380 43 H 4.437375 5.042178 4.676268 5.095393 5.453638 44 H 2.639226 1.086291 2.183262 2.663869 4.134553 45 H 3.272437 1.087350 2.157230 2.846468 4.213119 46 H 6.183684 4.175039 2.772093 2.157870 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734811 27 C 4.828118 7.187914 6.530279 10.534336 7.363077 28 C 6.071575 8.466910 7.874888 11.877211 8.739277 29 C 6.522922 8.911649 8.507852 12.898831 9.517895 30 C 5.829169 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782038 6.560217 11.426411 7.714702 32 H 7.059233 8.501405 7.732751 10.104705 8.038717 33 H 5.474128 7.182621 7.017612 11.440378 8.010758 34 H 2.470339 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580276 2.144399 41 H 4.847958 7.102638 6.268695 9.801415 6.920519 42 H 7.580115 9.971411 9.579860 13.921148 10.586349 43 H 6.474605 8.684664 8.601620 13.555058 9.809001 44 H 3.044613 4.662554 4.599599 9.535392 5.744015 45 H 2.631773 3.929859 3.455212 7.854319 4.314536 46 H 2.745160 4.782389 4.140478 8.473136 5.014405 47 H 2.699091 4.526498 4.395806 9.382241 5.560879 48 H 3.427878 5.713613 5.374974 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885036 6.674438 27 C 8.706654 9.618987 9.369387 8.139041 7.046757 28 C 10.083641 11.000471 10.732934 9.484244 8.412848 29 C 10.820405 11.833987 11.694232 10.505097 9.356407 30 C 10.279637 11.387075 11.407666 10.316501 9.085672 31 C 8.923650 10.050477 10.126487 9.084963 7.825988 32 H 8.966037 9.529719 9.243960 8.345838 7.705012 33 H 8.978205 10.028538 10.214711 9.380355 8.252603 34 H 5.149252 6.027631 5.844141 4.703371 3.517865 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286428 9.087101 8.705371 7.418605 6.423745 42 H 11.894965 12.899886 12.734365 11.525823 10.396848 43 H 10.990515 12.148164 12.253520 11.212317 9.951652 44 H 6.707979 7.877709 8.206633 7.445488 6.197658 45 H 5.310513 6.356018 6.568122 5.796651 4.630883 46 H 6.362727 7.338464 7.212641 6.061749 4.842041 47 H 6.749214 7.894675 8.044756 7.085167 5.784587 48 H 7.780698 8.868331 8.852760 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138621 5.137629 5.712844 6.259578 6.255149 33 H 3.393921 4.307533 4.737184 4.448543 3.558019 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038914 36 H 7.234993 8.256594 9.528858 9.938519 9.113533 37 H 8.326263 9.154262 10.513619 11.135771 10.472806 38 H 10.034505 10.646447 12.028839 12.830295 12.335244 39 H 8.101020 8.172765 9.469653 10.584642 10.536091 40 H 5.845610 6.097644 7.445850 8.444689 8.270164 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611730 4.716620 5.485256 5.324350 47 H 3.995952 4.611065 5.522611 5.912994 5.448142 48 H 2.664145 3.038879 3.795289 4.214912 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717571 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388311 5.246272 0.000000 35 H 2.804265 7.004581 4.399252 3.488745 0.000000 36 H 7.763672 9.348831 8.016684 5.250534 5.199777 37 H 9.098732 9.414906 9.050795 5.696813 6.828834 38 H 10.984098 10.351079 10.832927 7.057645 8.936630 39 H 9.377311 8.350053 9.752822 4.963898 8.038059 40 H 7.067236 7.169687 7.724655 2.690978 5.585011 41 H 3.358322 5.064633 5.006821 3.154353 4.414025 42 H 3.376736 6.943154 5.222312 6.904330 5.947165 43 H 2.129381 6.933864 3.785085 6.532442 4.530475 44 H 2.971966 5.153378 2.541285 3.533722 2.451192 45 H 4.130997 4.682289 3.705190 2.395452 3.255566 46 H 4.353281 7.438490 6.391985 2.552899 3.054031 47 H 4.500952 8.579681 6.691644 3.837273 2.508572 48 H 3.199572 7.595255 5.774945 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844808 10.138258 7.348359 5.422634 42 H 10.993723 12.213775 13.900967 11.566655 9.466208 43 H 9.610345 11.099121 13.062656 11.485660 9.182390 44 H 5.522567 6.719493 8.685153 7.983071 5.777141 45 H 4.826480 5.503177 7.206616 6.318430 4.272186 46 H 5.800008 6.802140 8.358518 6.287351 3.970866 47 H 5.429671 6.936609 8.818332 7.499800 5.133139 48 H 6.718202 8.072400 9.857018 7.990535 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371501 6.436921 6.187930 4.651639 4.331920 47 H 4.720204 6.816435 6.074743 4.766714 4.906407 48 H 3.315796 5.104004 4.705292 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496964785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098443767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000012 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2825 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000121 0.000005701 0.000002215 2 9 0.000002879 0.000004313 0.000002030 3 9 -0.000002783 -0.000002417 -0.000001258 4 8 -0.000001081 -0.000001312 -0.000000632 5 7 0.000004884 -0.000001127 0.000000062 6 7 0.000004664 -0.000003762 -0.000000902 7 7 0.000007246 -0.000003045 -0.000000334 8 7 -0.000001440 0.000001270 0.000000307 9 7 -0.000003660 -0.000007451 -0.000003338 10 6 0.000006244 -0.000004896 -0.000000968 11 6 0.000006416 -0.000000891 0.000000389 12 6 0.000003178 0.000000559 0.000000621 13 6 0.000000252 0.000000690 0.000000310 14 6 -0.000001142 0.000003192 0.000001102 15 6 -0.000004067 0.000003408 0.000000824 16 6 -0.000000923 0.000003176 0.000001123 17 6 -0.000000296 0.000004058 0.000001526 18 6 -0.000001067 0.000001711 0.000000514 19 6 -0.000003172 -0.000005941 -0.000002632 20 6 -0.000001630 -0.000000244 -0.000000269 21 6 -0.000000897 -0.000000018 -0.000000135 22 6 -0.000001418 -0.000001869 -0.000000893 23 6 -0.000002652 -0.000004001 -0.000001891 24 6 -0.000003443 -0.000004218 -0.000002061 25 6 -0.000002920 -0.000002354 -0.000001274 26 6 0.000000222 0.000000812 0.000000355 27 6 -0.000001266 -0.000000866 -0.000000507 28 6 -0.000001318 -0.000000792 -0.000000430 29 6 -0.000000075 0.000001032 0.000000383 30 6 0.000001349 0.000002776 0.000001188 31 6 0.000001408 0.000002657 0.000001185 32 1 0.000006641 -0.000006705 -0.000001793 33 1 0.000006899 0.000000883 0.000001197 34 1 -0.000001335 -0.000001185 -0.000000622 35 1 -0.000000117 0.000004775 0.000001825 36 1 0.000000124 0.000004866 0.000001905 37 1 0.000000171 0.000001569 0.000000626 38 1 -0.000000790 -0.000001709 -0.000000733 39 1 -0.000004447 -0.000005851 -0.000002800 40 1 -0.000003526 -0.000002525 -0.000001403 41 1 -0.000002325 -0.000002258 -0.000001162 42 1 -0.000000188 0.000001055 0.000000373 43 1 0.000002430 0.000004164 0.000001908 44 1 0.000004042 0.000002371 0.000001404 45 1 0.000003141 0.000000068 0.000000417 46 1 -0.000005063 0.000001766 0.000000069 47 1 -0.000005014 0.000005058 0.000001345 48 1 -0.000004255 0.000003512 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002803 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 0.000000021 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -2.59D-11 DEPred=-3.46D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.55406468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14633 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 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A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 -0.00000 -0.00000 1.24382 D6 -0.85098 0.00000 0.00000 -0.00000 -0.00000 -0.85099 D7 -2.93425 -0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07606 0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.568923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103192 6.706985 2 9 0 -1.697886 11.030901 3.033330 3 9 0 2.321173 9.169574 -0.074206 4 8 0 1.177292 8.315273 4.492399 5 7 0 1.079647 11.286678 4.980743 6 7 0 2.365491 11.070302 5.325311 7 7 0 2.158502 13.025114 4.211843 8 7 0 -0.480523 7.326304 6.511777 9 7 0 3.577082 4.015060 12.028580 10 6 0 2.968301 12.140100 4.843922 11 6 0 0.977183 12.448413 4.315639 12 6 0 0.046930 10.313801 5.240877 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262558 7.089616 3.487102 16 6 0 -1.427921 7.895397 5.824341 17 6 0 -2.170536 7.374850 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820745 4.525186 11.313061 20 6 0 0.069090 6.385300 8.712484 21 6 0 -0.209412 6.270645 10.078577 22 6 0 0.686330 5.659752 10.934056 23 6 0 1.889812 5.153214 10.432551 24 6 0 2.181404 5.264921 9.070387 25 6 0 1.275733 5.875556 8.223222 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221347 9.171545 1.995038 28 6 0 1.317739 9.627879 0.693659 29 6 0 0.424141 10.533364 0.153404 30 6 0 -0.604210 11.000371 0.960201 31 6 0 -0.697876 10.542428 2.259062 32 1 0 4.029011 12.289438 4.959976 33 1 0 0.037376 12.824352 3.947013 34 1 0 0.991750 7.853976 5.328303 35 1 0 -2.085137 8.975126 4.125334 36 1 0 -2.727366 7.232223 8.982031 37 1 0 -1.127652 6.672354 10.482490 38 1 0 0.464422 5.577795 11.987983 39 1 0 3.110738 4.872451 8.683989 40 1 0 1.494955 5.956811 7.169191 41 1 0 1.937650 8.464621 2.381722 42 1 0 0.534640 10.864800 -0.868130 43 1 0 -1.328726 11.713613 0.596349 44 1 0 -0.907539 10.831519 5.209496 45 1 0 0.199182 9.921042 6.243318 46 1 0 -0.412161 6.452169 3.721669 47 1 0 -2.178107 6.518183 3.627617 48 1 0 -1.197720 7.387446 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382636 3.401842 5.619255 3.012850 0.000000 6 N 6.202059 4.665379 5.724466 3.113799 1.348681 7 N 7.487709 4.498612 5.767310 4.819138 2.185702 8 N 2.551100 5.225476 7.390690 2.793616 4.523578 9 N 9.328367 12.568287 13.214527 9.002491 10.430034 10 C 7.364447 5.126584 5.781935 4.237993 2.077032 11 C 6.296998 3.287803 5.641616 4.141755 1.342568 12 C 3.966861 2.903770 5.893347 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752961 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955926 4.301202 17 C 1.711866 6.243505 9.474285 4.990797 5.951792 18 C 2.538383 6.275038 8.760630 4.097417 5.467157 19 C 8.171579 11.458460 12.308118 7.974154 9.425893 20 C 3.975438 7.546960 9.488412 4.770956 6.242646 21 C 4.688188 8.631981 10.857561 6.108095 7.267061 22 C 6.059614 9.846583 11.669335 6.984825 8.201154 23 C 6.749030 10.107782 11.256516 6.766957 8.246088 24 C 6.283989 9.205514 9.944317 5.592036 7.362107 25 C 4.971900 7.896517 8.988371 4.458806 6.311289 26 C 5.204129 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833869 2.344126 3.602732 4.781205 4.368307 31 C 5.531247 1.355772 4.055061 3.669369 3.334823 32 H 8.283955 6.171971 6.163867 4.913748 3.115238 33 H 6.208885 2.657521 5.894348 4.682804 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451372 35 H 2.844897 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132800 10.547820 6.047821 6.851442 37 H 4.410461 8.649398 11.383072 6.625190 7.512215 38 H 6.753028 10.705034 12.721824 8.011601 9.059319 39 H 7.106788 9.642579 9.787474 5.758530 7.679953 40 H 4.915187 7.283267 7.966886 3.581685 5.776614 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269945 2.557587 4.499282 5.745264 5.020503 44 H 3.696824 2.323811 6.411251 3.345481 2.051439 45 H 3.624998 3.890332 6.706613 2.569224 2.057736 46 H 4.223774 4.805381 5.409627 2.567399 5.213755 47 H 3.538312 4.576944 6.401319 3.903342 5.931480 48 H 4.648428 3.724842 4.678732 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688092 0.000000 9 N 9.807049 12.012277 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863066 0.000000 11 C 2.201369 1.318663 5.760549 11.720511 2.082952 12 C 2.440317 3.587320 3.289153 9.910046 3.468047 13 C 3.198277 4.419699 2.953873 9.960629 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691011 6.889052 3.133090 10.287460 6.726701 16 C 4.971823 6.463480 1.301537 8.865644 6.189143 17 C 6.463580 8.097481 2.300814 7.744381 7.716067 18 C 5.740942 7.617440 1.376349 6.843735 7.045207 19 C 8.882509 11.095703 6.465057 1.159414 9.992920 20 C 6.220582 8.289061 2.455744 5.377781 7.515911 21 C 7.229133 9.254643 3.729608 4.819514 8.482333 22 C 7.971929 10.079880 4.867802 3.501348 9.181069 23 C 7.830843 10.036743 5.070826 2.586422 9.011798 24 C 6.911001 9.155685 4.228669 3.501567 8.108656 25 C 6.047383 8.245400 2.849237 4.820622 7.316349 26 C 3.621229 4.165704 4.409946 11.310338 4.258514 27 C 4.000632 4.543399 5.167417 11.524356 4.469933 28 C 4.962920 4.962430 6.510106 12.848689 5.124480 29 C 5.550294 5.068309 7.178618 13.908599 5.572729 30 C 5.279981 4.722853 6.658382 13.739970 5.398620 31 C 4.366320 4.258636 5.336317 12.503011 4.761818 32 H 2.094531 2.144697 6.883072 10.891957 1.077440 33 H 3.224363 2.147002 6.088905 12.467753 3.140536 34 H 3.497417 5.417421 1.961284 8.143398 4.744706 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351166 8.954551 3.340556 7.705689 8.582064 37 H 7.624991 9.511960 4.075904 5.620153 8.858133 38 H 8.841544 10.899578 5.825722 3.483165 10.018526 39 H 7.088686 9.347339 4.861796 3.484090 8.221017 40 H 5.505045 7.690716 2.492031 5.631990 6.768359 41 H 3.954407 4.918965 4.919418 10.749334 4.542446 42 H 6.461652 5.754130 8.247092 14.916450 6.338503 43 H 6.035244 5.191589 7.413516 14.629784 6.057079 44 H 3.283771 3.899715 3.763616 10.633712 4.107086 45 H 2.618478 4.195365 2.695688 8.930850 3.814518 46 H 5.622648 7.074757 2.924634 9.531963 6.711149 47 H 6.651935 7.841406 3.442852 10.486372 7.718216 48 H 5.879849 6.795543 4.132811 11.228166 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892109 2.503808 1.499649 2.477763 17 C 7.054197 4.644519 4.772230 3.903888 4.682931 18 C 6.703041 4.263521 4.238387 3.656513 4.326014 19 C 10.730339 8.835923 8.881150 8.881423 9.192132 20 C 7.544417 5.242677 5.249810 4.912714 5.438195 21 C 8.531370 6.310004 6.508874 6.131035 6.725129 22 C 9.485460 7.381144 7.567842 7.321311 7.829418 23 C 9.563966 7.548599 7.585016 7.508316 7.869329 24 C 8.698295 6.686726 6.541365 6.558238 6.809071 25 C 7.652502 5.486561 5.287174 5.200073 5.508874 26 C 3.289672 2.527683 1.516853 2.516192 3.004264 27 C 4.022768 3.635859 2.525835 3.555050 3.567978 28 C 4.603274 4.771020 3.793505 4.696190 4.572093 29 C 4.614918 5.106161 4.334264 5.072575 5.081131 30 C 3.982033 4.384010 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702416 4.709088 5.898182 34 H 4.704737 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918809 5.584718 5.821974 4.936892 5.688606 37 H 8.707654 6.489552 6.815503 6.306821 7.009120 38 H 10.311798 8.253938 8.534812 8.253650 8.805284 39 H 9.001652 7.130934 6.869963 7.025349 7.144870 40 H 7.109975 4.979812 4.552365 4.566399 4.737605 41 H 4.531350 3.894747 2.722406 3.780365 3.654290 42 H 5.438302 6.153164 5.413616 6.115860 6.037382 43 H 4.437372 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134552 45 H 3.272436 1.087350 2.157230 2.846470 4.213121 46 H 6.183689 4.175039 2.772093 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782038 6.560216 11.426408 7.714701 32 H 7.059237 8.501420 7.732762 10.104712 8.038727 33 H 5.474126 7.182615 7.017606 11.440366 8.010750 34 H 2.470340 4.214161 3.203513 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920523 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474605 8.684664 8.601619 13.555055 9.808999 44 H 3.044609 4.662551 4.599592 9.535379 5.744005 45 H 2.631776 3.929866 3.455212 7.854307 4.314531 46 H 2.745160 4.782388 4.140480 8.473145 5.014410 47 H 2.699091 4.526496 4.395808 9.382250 5.560884 48 H 3.427878 5.713612 5.374976 10.150566 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053875 8.999571 7.885034 6.674435 27 C 8.706658 9.618990 9.369389 8.139041 7.046757 28 C 10.083645 11.000474 10.732936 9.484245 8.412848 29 C 10.820407 11.833989 11.694233 10.505097 9.356407 30 C 10.279637 11.387075 11.407664 10.316499 9.085670 31 C 8.923650 10.050476 10.126484 9.084959 7.825985 32 H 8.966057 9.529737 9.243968 8.345836 7.705011 33 H 8.978199 10.028529 10.214699 9.380342 8.252591 34 H 5.149255 6.027634 5.844141 4.703369 3.517862 35 H 6.802474 8.064206 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267315 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087106 8.705375 7.418607 6.423746 42 H 11.894967 12.899888 12.734366 11.525823 10.396848 43 H 10.990515 12.148164 12.253518 11.212314 9.951649 44 H 6.707973 7.877701 8.206621 7.445472 6.197644 45 H 5.310513 6.356015 6.568111 5.796635 4.630868 46 H 6.362730 7.338469 7.212649 6.061759 4.842050 47 H 6.749216 7.894679 8.044765 7.085178 5.784598 48 H 7.780700 8.868335 8.852766 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138610 5.137615 5.712824 6.259555 6.255128 33 H 3.393934 4.307551 4.737202 4.448560 3.558031 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.234994 8.256596 9.528859 9.938520 9.113534 37 H 8.326267 9.154267 10.513624 11.135775 10.472808 38 H 10.034507 10.646451 12.028844 12.830298 12.335245 39 H 8.101016 8.172764 9.469652 10.584641 10.536088 40 H 5.845605 6.097642 7.445848 8.444687 8.270160 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324352 47 H 3.995952 4.611066 5.522613 5.912996 5.448143 48 H 2.664145 3.038879 3.795290 4.214914 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717556 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763672 9.348849 8.016677 5.250536 5.199777 37 H 9.098734 9.414933 9.050792 5.696819 6.828834 38 H 10.984099 10.351102 10.832920 7.057649 8.936630 39 H 9.377306 8.350042 9.752806 4.963893 8.038059 40 H 7.067231 7.169675 7.724642 2.690970 5.585011 41 H 3.358322 5.064624 5.006839 3.154354 4.414024 42 H 3.376736 6.943129 5.222329 6.904331 5.947166 43 H 2.129381 6.933842 3.785093 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533719 2.451192 45 H 4.130997 4.682291 3.705187 2.395449 3.255569 46 H 4.353283 7.438489 6.391993 2.552901 3.054031 47 H 4.500952 8.579678 6.691647 3.837274 2.508572 48 H 3.199574 7.595248 5.774953 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844814 10.138264 7.348359 5.422632 42 H 10.993724 12.213779 13.900970 11.566654 9.466207 43 H 9.610345 11.099123 13.062656 11.485655 9.182386 44 H 5.522565 6.719492 8.685147 7.983054 5.777124 45 H 4.826488 5.503185 7.206616 6.318410 4.272165 46 H 5.800006 6.802140 8.358521 6.287364 3.970879 47 H 5.429668 6.936607 8.818334 7.499815 5.133154 48 H 6.718200 8.072400 9.857020 7.990545 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118503 1.767085 0.000000 46 H 3.371503 6.436924 6.187933 4.651638 4.331921 47 H 4.720204 6.816437 6.074745 4.766713 4.906409 48 H 3.315796 5.104007 4.705295 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498041716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099520667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3191 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005711 0.000002216 2 9 0.000002920 0.000004279 0.000002006 3 9 -0.000002746 -0.000002433 -0.000001282 4 8 -0.000001067 -0.000001337 -0.000000637 5 7 0.000004646 -0.000001315 0.000000175 6 7 0.000004510 -0.000003695 -0.000000911 7 7 0.000007462 -0.000003037 -0.000000298 8 7 -0.000001468 0.000001252 0.000000316 9 7 -0.000003663 -0.000007457 -0.000003358 10 6 0.000006290 -0.000004673 -0.000001058 11 6 0.000006538 -0.000001078 0.000000365 12 6 0.000003195 0.000000643 0.000000627 13 6 0.000000230 0.000000816 0.000000300 14 6 -0.000001125 0.000003196 0.000001085 15 6 -0.000004069 0.000003387 0.000000804 16 6 -0.000000930 0.000003190 0.000001111 17 6 -0.000000232 0.000004057 0.000001545 18 6 -0.000001097 0.000001703 0.000000534 19 6 -0.000003083 -0.000006006 -0.000002523 20 6 -0.000001635 -0.000000235 -0.000000287 21 6 -0.000000861 -0.000000018 -0.000000150 22 6 -0.000001484 -0.000001824 -0.000000853 23 6 -0.000002731 -0.000003957 -0.000001910 24 6 -0.000003438 -0.000004220 -0.000002170 25 6 -0.000002962 -0.000002346 -0.000001274 26 6 0.000000120 0.000000876 0.000000320 27 6 -0.000001330 -0.000000839 -0.000000430 28 6 -0.000001336 -0.000000751 -0.000000486 29 6 -0.000000096 0.000001037 0.000000387 30 6 0.000001335 0.000002736 0.000001290 31 6 0.000001507 0.000002579 0.000001188 32 1 0.000006594 -0.000006708 -0.000001782 33 1 0.000006877 0.000000890 0.000001160 34 1 -0.000001328 -0.000001194 -0.000000623 35 1 -0.000000104 0.000004762 0.000001832 36 1 0.000000132 0.000004867 0.000001892 37 1 0.000000179 0.000001583 0.000000631 38 1 -0.000000768 -0.000001705 -0.000000742 39 1 -0.000004433 -0.000005880 -0.000002797 40 1 -0.000003528 -0.000002543 -0.000001396 41 1 -0.000002292 -0.000002276 -0.000001152 42 1 -0.000000184 0.000001048 0.000000373 43 1 0.000002424 0.000004163 0.000001895 44 1 0.000004108 0.000002350 0.000001415 45 1 0.000003135 0.000000067 0.000000390 46 1 -0.000005069 0.000001769 0.000000067 47 1 -0.000005012 0.000005057 0.000001345 48 1 -0.000004253 0.000003505 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002803 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 0.000000036 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= 8.09D-11 DEPred=-1.57D-12 R=-5.16D+01 Trust test=-5.16D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.81325632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.531510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103218 6.706997 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321187 9.169574 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079631 11.286693 4.980749 6 7 0 2.365464 11.070330 5.325365 7 7 0 2.158505 13.025115 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015020 12.028555 10 6 0 2.968286 12.140120 4.843973 11 6 0 0.977185 12.448410 4.315613 12 6 0 0.046910 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374876 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820743 4.525155 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270672 10.078580 22 6 0 0.686351 5.659769 10.934054 23 6 0 1.889812 5.153194 10.432538 24 6 0 2.181387 5.264876 9.070368 25 6 0 1.275718 5.875522 8.223209 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693663 29 6 0 0.424141 10.533347 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697884 10.542417 2.259050 32 1 0 4.028991 12.289466 4.960062 33 1 0 0.037389 12.824336 3.946946 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727349 7.232257 8.982045 37 1 0 -1.127613 6.672410 10.482502 38 1 0 0.464457 5.577832 11.987986 39 1 0 3.110706 4.872378 8.683961 40 1 0 1.494925 5.956757 7.169172 41 1 0 1.937661 8.464636 2.381738 42 1 0 0.534642 10.864776 -0.868139 43 1 0 -1.328739 11.713583 0.596325 44 1 0 -0.907559 10.831535 5.209474 45 1 0 0.199148 9.921064 6.243318 46 1 0 -0.412140 6.452174 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401860 5.619262 3.012840 0.000000 6 N 6.202018 4.665407 5.724516 3.113802 1.348681 7 N 7.487690 4.498641 5.767304 4.819116 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002489 10.430055 10 C 7.364413 5.126618 5.781976 4.237985 2.077032 11 C 6.296987 3.287821 5.641588 4.141730 1.342568 12 C 3.966838 2.903772 5.893348 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991131 5.463720 2.909595 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951771 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458477 12.308100 7.974152 9.425911 20 C 3.975438 7.546970 9.488402 4.770951 6.242648 21 C 4.688189 8.631985 10.857545 6.108081 7.267043 22 C 6.059615 9.846591 11.669317 6.984813 8.201145 23 C 6.749029 10.107797 11.256500 6.766954 8.246102 24 C 6.283988 9.205533 9.944306 5.592043 7.362141 25 C 4.971898 7.896535 8.988363 4.458815 6.311320 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833866 2.344125 3.602732 4.781205 4.368325 31 C 5.531242 1.355772 4.055061 3.669369 3.334839 32 H 8.283914 6.172010 6.163931 4.913745 3.115238 33 H 6.208888 2.657522 5.894285 4.682772 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359798 6.090116 3.348670 4.011346 36 H 2.442361 7.132798 10.547814 6.047812 6.851417 37 H 4.410463 8.649394 11.383052 6.625168 7.512178 38 H 6.753030 10.705038 12.721802 8.011584 9.059299 39 H 7.106786 9.642604 9.787467 5.758546 7.680005 40 H 4.915183 7.283290 7.966885 3.581710 5.776667 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269941 2.557587 4.499282 5.745263 5.020524 44 H 3.696812 2.323806 6.411245 3.345481 2.051440 45 H 3.624959 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805378 5.409621 2.567402 5.213751 47 H 3.538335 4.576942 6.401316 3.903345 5.931481 48 H 4.648441 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807047 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863061 0.000000 11 C 2.201369 1.318663 5.760557 11.720538 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198289 4.419694 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008173 5.715092 15 C 5.691022 6.889050 3.133079 10.287437 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189133 17 C 6.463535 8.097463 2.300814 7.744381 7.716028 18 C 5.740914 7.617432 1.376349 6.843735 7.045183 19 C 8.882503 11.095714 6.465056 1.159414 9.992913 20 C 6.220560 8.289059 2.455743 5.377781 7.515890 21 C 7.229083 9.254621 3.729607 4.819514 8.482285 22 C 7.971887 10.079864 4.867800 3.501349 9.181027 23 C 7.830833 10.036750 5.070825 2.586423 9.011786 24 C 6.911022 9.155712 4.228668 3.501567 8.108674 25 C 6.047402 8.245424 2.849237 4.820622 7.316365 26 C 3.621263 4.165706 4.409947 11.310340 4.258540 27 C 4.000673 4.543392 5.167414 11.524348 4.469963 28 C 4.962969 4.962432 6.510103 12.848678 5.124523 29 C 5.550347 5.068326 7.178616 13.908594 5.572782 30 C 5.280028 4.722880 6.658384 13.739974 5.398671 31 C 4.366359 4.258657 5.336320 12.503018 4.761857 32 H 2.094531 2.144697 6.883059 10.891936 1.077440 33 H 3.224362 2.147002 6.088920 12.467793 3.140536 34 H 3.497414 5.417406 1.961282 8.143397 4.744696 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351113 8.954528 3.340556 7.705690 8.582017 37 H 7.624916 9.511917 4.075902 5.620154 8.858061 38 H 8.841486 10.899550 5.825721 3.483166 10.018468 39 H 7.088735 9.347386 4.861796 3.484089 8.221062 40 H 5.505097 7.690761 2.492031 5.631990 6.768406 41 H 3.954440 4.918946 4.919412 10.749319 4.542463 42 H 6.461707 5.754150 8.247089 14.916444 6.338560 43 H 6.035291 5.191626 7.413518 14.629792 6.057134 44 H 3.283768 3.899719 3.763641 10.633754 4.107086 45 H 2.618468 4.195365 2.695701 8.930887 3.814511 46 H 5.622655 7.074745 2.924621 9.531934 6.711150 47 H 6.651942 7.841406 3.442838 10.486341 7.718222 48 H 5.879871 6.795544 4.132802 11.228143 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644507 4.772223 3.903889 4.682937 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192111 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531366 6.310003 6.508868 6.131032 6.725124 22 C 9.485463 7.381150 7.567838 7.321308 7.829408 23 C 9.563987 7.548623 7.585021 7.508313 7.869310 24 C 8.698331 6.686766 6.541378 6.558235 6.809045 25 C 7.652535 5.486599 5.287188 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022742 3.635860 2.525835 3.555049 3.567976 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635845 7.563623 33 H 1.077243 2.824365 3.702394 4.709082 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918802 5.584703 5.821966 4.936893 5.688615 37 H 8.707634 6.489533 6.815488 6.306818 7.009122 38 H 10.311792 8.253935 8.534805 8.253647 8.805278 39 H 9.001702 7.130986 6.869983 7.025346 7.144837 40 H 7.110022 4.979866 4.552389 4.566396 4.737571 41 H 4.531318 3.894747 2.722406 3.780365 3.654290 42 H 5.438292 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560217 11.426415 7.714704 32 H 7.059224 8.501370 7.732727 10.104689 8.038694 33 H 5.474133 7.182628 7.017624 11.440404 8.010775 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044620 4.662554 4.599611 9.535418 5.744033 45 H 2.631766 3.929840 3.455211 7.854343 4.314546 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526506 4.395802 9.382221 5.560868 48 H 3.427878 5.713617 5.374971 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885041 6.674443 27 C 8.706645 9.618977 9.369382 8.139040 7.046757 28 C 10.083632 11.000461 10.732927 9.484241 8.412846 29 C 10.820399 11.833981 11.694228 10.505098 9.356409 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965991 9.529676 9.243942 8.345844 7.705019 33 H 8.978215 10.028552 10.214734 9.380384 8.252629 34 H 5.149242 6.027623 5.844139 4.703377 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705361 7.418601 6.423742 42 H 11.894958 12.899879 12.734361 11.525822 10.396848 43 H 10.990514 12.148165 12.253525 11.212324 9.951659 44 H 6.707988 7.877723 8.206658 7.445520 6.197689 45 H 5.310509 6.356022 6.568142 5.796686 4.630916 46 H 6.362721 7.338455 7.212624 6.061725 4.842019 47 H 6.749212 7.894668 8.044738 7.085140 5.784562 48 H 7.780695 8.868324 8.852747 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137660 5.712887 6.259626 6.255193 33 H 3.393894 4.307496 4.737144 4.448508 3.557993 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326253 9.154249 10.513607 11.135762 10.472799 38 H 10.034498 10.646435 12.028828 12.830287 12.335240 39 H 8.101030 8.172768 9.469653 10.584646 10.536100 40 H 5.845621 6.097650 7.445853 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237009 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485252 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717604 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388306 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763669 9.348789 8.016692 5.250526 5.199778 37 H 9.098725 9.414841 9.050797 5.696799 6.828834 38 H 10.984095 10.351022 10.832937 7.057635 8.936631 39 H 9.377323 8.350082 9.752857 4.963909 8.038060 40 H 7.067248 7.169718 7.724687 2.690997 5.585011 41 H 3.358322 5.064656 5.006785 3.154351 4.414025 42 H 3.376736 6.943208 5.222277 6.904329 5.947166 43 H 2.129381 6.933910 3.785068 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255558 46 H 4.353278 7.438494 6.391969 2.552896 3.054031 47 H 4.500950 8.579688 6.691638 3.837269 2.508573 48 H 3.199569 7.595273 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844793 10.138243 7.348358 5.422638 42 H 10.993722 12.213766 13.900959 11.566657 9.466212 43 H 9.610344 11.099116 13.062655 11.485670 9.182399 44 H 5.522565 6.719491 8.685162 7.983111 5.777179 45 H 4.826458 5.503157 7.206613 6.318476 4.272233 46 H 5.800014 6.802140 8.358511 6.287322 3.970836 47 H 5.429681 6.936616 8.818329 7.499767 5.133105 48 H 6.718207 8.072401 9.857013 7.990513 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766717 4.906402 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495395769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096874801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000083 0.000005707 0.000002216 2 9 0.000002894 0.000004339 0.000001991 3 9 -0.000002732 -0.000002439 -0.000001291 4 8 -0.000001103 -0.000001367 -0.000000664 5 7 0.000004936 -0.000001342 -0.000000165 6 7 0.000004672 -0.000003628 -0.000000695 7 7 0.000007469 -0.000003160 -0.000000386 8 7 -0.000001518 0.000001311 0.000000325 9 7 -0.000003684 -0.000007455 -0.000003331 10 6 0.000006216 -0.000004846 -0.000001106 11 6 0.000006278 -0.000000729 0.000000705 12 6 0.000003114 0.000000470 0.000000558 13 6 0.000000273 0.000000749 0.000000345 14 6 -0.000001159 0.000003161 0.000001098 15 6 -0.000004050 0.000003423 0.000000850 16 6 -0.000000780 0.000003118 0.000001139 17 6 -0.000000291 0.000004018 0.000001509 18 6 -0.000001069 0.000001735 0.000000513 19 6 -0.000003180 -0.000005893 -0.000002704 20 6 -0.000001622 -0.000000248 -0.000000304 21 6 -0.000000861 -0.000000040 -0.000000117 22 6 -0.000001331 -0.000001913 -0.000000925 23 6 -0.000002721 -0.000003981 -0.000001875 24 6 -0.000003445 -0.000004226 -0.000001983 25 6 -0.000002924 -0.000002358 -0.000001247 26 6 0.000000177 0.000000849 0.000000391 27 6 -0.000001202 -0.000000886 -0.000000550 28 6 -0.000001444 -0.000000716 -0.000000371 29 6 -0.000000028 0.000001011 0.000000360 30 6 0.000001411 0.000002742 0.000001165 31 6 0.000001370 0.000002675 0.000001210 32 1 0.000006599 -0.000006715 -0.000001816 33 1 0.000006836 0.000000900 0.000001178 34 1 -0.000001334 -0.000001172 -0.000000612 35 1 -0.000000141 0.000004781 0.000001830 36 1 0.000000123 0.000004881 0.000001900 37 1 0.000000151 0.000001568 0.000000636 38 1 -0.000000790 -0.000001708 -0.000000754 39 1 -0.000004453 -0.000005843 -0.000002799 40 1 -0.000003514 -0.000002520 -0.000001405 41 1 -0.000002317 -0.000002268 -0.000001171 42 1 -0.000000201 0.000001050 0.000000401 43 1 0.000002419 0.000004169 0.000001909 44 1 0.000004061 0.000002353 0.000001383 45 1 0.000003160 0.000000112 0.000000424 46 1 -0.000005068 0.000001770 0.000000072 47 1 -0.000005018 0.000005047 0.000001337 48 1 -0.000004257 0.000003513 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000036 Search for a local minimum. Step number 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= -5.09D-11 DEPred=-1.53D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.77590898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000026 0.000004 NO Predicted change in Energy=-1.256234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103195 6.706987 2 9 0 -1.697888 11.030900 3.033327 3 9 0 2.321176 9.169575 -0.074203 4 8 0 1.177292 8.315275 4.492400 5 7 0 1.079644 11.286680 4.980744 6 7 0 2.365487 11.070306 5.325316 7 7 0 2.158500 13.025115 4.211844 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577081 4.015055 12.028577 10 6 0 2.968297 12.140103 4.843926 11 6 0 0.977181 12.448414 4.315638 12 6 0 0.046928 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258148 8.319284 4.395900 15 6 0 -1.262556 7.089615 3.487103 16 6 0 -1.427921 7.895397 5.824341 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820745 4.525182 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209408 6.270651 10.078577 22 6 0 0.686334 5.659757 10.934056 23 6 0 1.889812 5.153211 10.432549 24 6 0 2.181400 5.264913 9.070384 25 6 0 1.275730 5.875549 8.223220 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424142 10.533363 0.153403 30 6 0 -0.604209 11.000369 0.960199 31 6 0 -0.697876 10.542427 2.259060 32 1 0 4.029007 12.289442 4.959983 33 1 0 0.037374 12.824352 3.947010 34 1 0 0.991750 7.853978 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232228 8.982033 37 1 0 -1.127644 6.672367 10.482493 38 1 0 0.464429 5.577805 11.987984 39 1 0 3.110731 4.872436 8.683984 40 1 0 1.494949 5.956799 7.169187 41 1 0 1.937652 8.464623 2.381724 42 1 0 0.534643 10.864798 -0.868130 43 1 0 -1.328727 11.713610 0.596346 44 1 0 -0.907542 10.831519 5.209493 45 1 0 0.199179 9.921044 6.243318 46 1 0 -0.412158 6.452169 3.721670 47 1 0 -2.178105 6.518181 3.627617 48 1 0 -1.197718 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401844 5.619255 3.012850 0.000000 6 N 6.202053 4.665381 5.724469 3.113800 1.348681 7 N 7.487705 4.498614 5.767310 4.819137 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523578 9 N 9.328367 12.568289 13.214525 9.002491 10.430037 10 C 7.364443 5.126586 5.781937 4.237993 2.077032 11 C 6.296995 3.287805 5.641615 4.141754 1.342568 12 C 3.966857 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243504 9.474285 4.990796 5.951789 18 C 2.538383 6.275039 8.760630 4.097416 5.467155 19 C 8.171580 11.458462 12.308115 7.974153 9.425895 20 C 3.975438 7.546962 9.488411 4.770955 6.242646 21 C 4.688188 8.631980 10.857559 6.108093 7.267056 22 C 6.059614 9.846583 11.669332 6.984822 8.201151 23 C 6.749029 10.107784 11.256514 6.766956 8.246090 24 C 6.283989 9.205517 9.944316 5.592037 7.362113 25 C 4.971899 7.896520 8.988370 4.458808 6.311295 26 C 5.204129 2.363726 3.615442 2.349642 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344126 3.602732 4.781205 4.368308 31 C 5.531247 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171974 6.163870 4.913748 3.115238 33 H 6.208882 2.657522 5.894345 4.682802 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851438 37 H 4.410462 8.649396 11.383068 6.625185 7.512206 38 H 6.753028 10.705033 12.721820 8.011597 9.059313 39 H 7.106788 9.642584 9.787474 5.758533 7.679963 40 H 4.915186 7.283272 7.966887 3.581690 5.776625 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889341 43 H 7.269945 2.557587 4.499282 5.745264 5.020505 44 H 3.696821 2.323811 6.411250 3.345481 2.051439 45 H 3.624993 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805381 5.409628 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724842 4.678733 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688092 0.000000 9 N 9.807050 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863067 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198278 4.419699 2.953873 9.960630 4.224014 14 C 4.643562 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287458 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097477 2.300814 7.744381 7.716062 18 C 5.740939 7.617438 1.376349 6.843735 7.045204 19 C 8.882509 11.095706 6.465057 1.159414 9.992921 20 C 6.220580 8.289061 2.455743 5.377781 7.515909 21 C 7.229126 9.254638 3.729608 4.819514 8.482326 22 C 7.971923 10.079876 4.867801 3.501348 9.181063 23 C 7.830843 10.036744 5.070826 2.586423 9.011798 24 C 6.911007 9.155691 4.228669 3.501567 8.108662 25 C 6.047389 8.245406 2.849237 4.820622 7.316355 26 C 3.621231 4.165704 4.409946 11.310338 4.258515 27 C 4.000635 4.543399 5.167417 11.524355 4.469935 28 C 4.962923 4.962430 6.510106 12.848687 5.124482 29 C 5.550298 5.068310 7.178618 13.908598 5.572732 30 C 5.279984 4.722855 6.658383 13.739970 5.398623 31 C 4.366323 4.258637 5.336317 12.503012 4.761820 32 H 2.094531 2.144697 6.883071 10.891958 1.077440 33 H 3.224363 2.147002 6.088906 12.467757 3.140536 34 H 3.497417 5.417421 1.961284 8.143398 4.744705 35 H 5.063379 5.866717 3.314892 10.914406 6.005886 36 H 7.351160 8.954546 3.340556 7.705689 8.582058 37 H 7.624979 9.511949 4.075903 5.620153 8.858121 38 H 8.841535 10.899571 5.825722 3.483165 10.018516 39 H 7.088697 9.347350 4.861796 3.484090 8.221029 40 H 5.505057 7.690727 2.492031 5.631990 6.768371 41 H 3.954410 4.918964 4.919417 10.749332 4.542447 42 H 6.461656 5.754131 8.247092 14.916450 6.338507 43 H 6.035248 5.191592 7.413516 14.629785 6.057083 44 H 3.283771 3.899715 3.763618 10.633717 4.107086 45 H 2.618477 4.195365 2.695689 8.930854 3.814517 46 H 5.622649 7.074756 2.924633 9.531960 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879851 6.795544 4.132810 11.228163 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703040 4.263521 4.238387 3.656513 4.326014 19 C 10.730341 8.835926 8.881151 8.881423 9.192130 20 C 7.544417 5.242678 5.249810 4.912714 5.438193 21 C 8.531366 6.310002 6.508872 6.131034 6.725129 22 C 9.485458 7.381143 7.567841 7.321310 7.829418 23 C 9.563968 7.548601 7.585016 7.508316 7.869327 24 C 8.698301 6.686732 6.541367 6.558238 6.809068 25 C 7.652508 5.486567 5.287177 5.200073 5.508871 26 C 3.289672 2.527683 1.516853 2.516192 3.004264 27 C 4.022767 3.635859 2.525835 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702415 4.709088 5.898181 34 H 4.704736 2.636487 1.919518 2.479501 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918806 5.584715 5.821973 4.936892 5.688608 37 H 8.707646 6.489546 6.815499 6.306820 7.009121 38 H 10.311793 8.253934 8.534810 8.253649 8.805284 39 H 9.001662 7.130943 6.869966 7.025349 7.144865 40 H 7.109985 4.979822 4.552370 4.566399 4.737600 41 H 4.531348 3.894747 2.722406 3.780365 3.654291 42 H 5.438302 6.153164 5.413616 6.115860 6.037382 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898831 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560217 11.426409 7.714701 32 H 7.059236 8.501414 7.732759 10.104712 8.038725 33 H 5.474126 7.182614 7.017606 11.440369 8.010751 34 H 2.470339 4.214159 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971412 9.579861 13.921148 10.586350 43 H 6.474606 8.684664 8.601620 13.555056 9.809000 44 H 3.044609 4.662550 4.599593 9.535383 5.744007 45 H 2.631775 3.929862 3.455211 7.854311 4.314532 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526498 4.395808 9.382247 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999571 7.885035 6.674437 27 C 8.706655 9.618988 9.369388 8.139041 7.046757 28 C 10.083642 11.000472 10.732935 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505097 9.356408 30 C 10.279636 11.387074 11.407665 10.316500 9.085671 31 C 8.923649 10.050475 10.126485 9.084961 7.825987 32 H 8.966048 9.529729 9.243968 8.345842 7.705016 33 H 8.978196 10.028528 10.214702 9.380348 8.252597 34 H 5.149253 6.027632 5.844140 4.703370 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087103 8.705373 7.418607 6.423746 42 H 11.894965 12.899886 12.734366 11.525823 10.396849 43 H 10.990514 12.148163 12.253519 11.212315 9.951651 44 H 6.707972 7.877702 8.206624 7.445478 6.197650 45 H 5.310510 6.356013 6.568114 5.796642 4.630875 46 H 6.362729 7.338468 7.212646 6.061754 4.842046 47 H 6.749217 7.894679 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137618 5.712827 6.259559 6.255132 33 H 3.393933 4.307548 4.737200 4.448558 3.558030 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326263 9.154263 10.513620 11.135772 10.472806 38 H 10.034504 10.646448 12.028841 12.830295 12.335243 39 H 8.101019 8.172766 9.469654 10.584643 10.536090 40 H 5.845609 6.097644 7.445851 8.444690 8.270163 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124754 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324352 47 H 3.995953 4.611067 5.522613 5.912996 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717558 0.000000 33 H 2.932055 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004578 4.399251 3.488745 0.000000 36 H 7.763672 9.348842 8.016675 5.250535 5.199777 37 H 9.098731 9.414919 9.050786 5.696815 6.828833 38 H 10.984097 10.351091 10.832916 7.057646 8.936630 39 H 9.377310 8.350054 9.752816 4.963896 8.038059 40 H 7.067235 7.169687 7.724651 2.690976 5.585011 41 H 3.358322 5.064625 5.006836 3.154354 4.414025 42 H 3.376736 6.943133 5.222327 6.904331 5.947166 43 H 2.129381 6.933846 3.785093 6.532442 4.530476 44 H 2.971967 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395450 3.255568 46 H 4.353283 7.438490 6.391992 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595249 5.774952 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138261 7.348360 5.422635 42 H 10.993724 12.213776 13.900968 11.566656 9.466209 43 H 9.610345 11.099120 13.062654 11.485658 9.182389 44 H 5.522563 6.719488 8.685146 7.983062 5.777133 45 H 4.826483 5.503177 7.206613 6.318420 4.272177 46 H 5.800007 6.802141 8.358521 6.287358 3.970872 47 H 5.429671 6.936611 8.818336 7.499808 5.133147 48 H 6.718201 8.072401 9.857020 7.990540 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906409 48 H 3.315797 5.104007 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497827362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099306326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2581 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000121 0.000005706 0.000002219 2 9 0.000002925 0.000004260 0.000002024 3 9 -0.000002761 -0.000002432 -0.000001265 4 8 -0.000001043 -0.000001341 -0.000000652 5 7 0.000004555 -0.000001299 0.000000327 6 7 0.000004546 -0.000003780 -0.000001031 7 7 0.000007533 -0.000003056 -0.000000176 8 7 -0.000001438 0.000001242 0.000000317 9 7 -0.000003603 -0.000007488 -0.000003315 10 6 0.000006255 -0.000004539 -0.000001097 11 6 0.000006554 -0.000001122 0.000000191 12 6 0.000003160 0.000000690 0.000000640 13 6 0.000000243 0.000000858 0.000000351 14 6 -0.000001117 0.000003183 0.000001069 15 6 -0.000004060 0.000003358 0.000000787 16 6 -0.000000971 0.000003222 0.000001095 17 6 -0.000000194 0.000004054 0.000001551 18 6 -0.000001141 0.000001699 0.000000553 19 6 -0.000003248 -0.000005916 -0.000002654 20 6 -0.000001639 -0.000000228 -0.000000297 21 6 -0.000000852 -0.000000030 -0.000000120 22 6 -0.000001431 -0.000001848 -0.000000858 23 6 -0.000002673 -0.000003985 -0.000001853 24 6 -0.000003443 -0.000004223 -0.000002119 25 6 -0.000002937 -0.000002359 -0.000001270 26 6 0.000000094 0.000000886 0.000000320 27 6 -0.000001331 -0.000000842 -0.000000437 28 6 -0.000001335 -0.000000734 -0.000000542 29 6 -0.000000101 0.000001023 0.000000418 30 6 0.000001351 0.000002726 0.000001289 31 6 0.000001521 0.000002580 0.000001180 32 1 0.000006586 -0.000006726 -0.000001772 33 1 0.000006878 0.000000885 0.000001165 34 1 -0.000001329 -0.000001193 -0.000000624 35 1 -0.000000105 0.000004769 0.000001829 36 1 0.000000130 0.000004864 0.000001886 37 1 0.000000168 0.000001582 0.000000625 38 1 -0.000000777 -0.000001702 -0.000000766 39 1 -0.000004441 -0.000005868 -0.000002801 40 1 -0.000003529 -0.000002539 -0.000001402 41 1 -0.000002287 -0.000002286 -0.000001141 42 1 -0.000000183 0.000001049 0.000000377 43 1 0.000002424 0.000004167 0.000001897 44 1 0.000004144 0.000002339 0.000001422 45 1 0.000003126 0.000000046 0.000000396 46 1 -0.000005078 0.000001778 0.000000064 47 1 -0.000005013 0.000005061 0.000001349 48 1 -0.000004254 0.000003508 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007533 RMS 0.000002803 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 0.000000036 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 6.32D-11 DEPred=-1.26D-11 R=-5.03D+00 Trust test=-5.03D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.46353149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00002 -0.00002 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00002 -0.00002 2.79722 D16 0.75027 -0.00000 0.00000 -0.00002 -0.00002 0.75025 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000025 0.000004 NO Predicted change in Energy=-1.135054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706996 2 9 0 -1.697902 11.030889 3.033311 3 9 0 2.321186 9.169574 -0.074195 4 8 0 1.177294 8.315296 4.492412 5 7 0 1.079631 11.286692 4.980749 6 7 0 2.365465 11.070329 5.325364 7 7 0 2.158505 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015022 12.028556 10 6 0 2.968287 12.140119 4.843971 11 6 0 0.977185 12.448410 4.315614 12 6 0 0.046911 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487108 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525157 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209391 6.270671 10.078580 22 6 0 0.686350 5.659768 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181387 5.264879 9.070369 25 6 0 1.275719 5.875524 8.223209 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424141 10.533348 0.153397 30 6 0 -0.604217 11.000352 0.960187 31 6 0 -0.697884 10.542418 2.259050 32 1 0 4.028992 12.289464 4.960058 33 1 0 0.037389 12.824337 3.946949 34 1 0 0.991750 7.853995 5.328312 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727350 7.232255 8.982045 37 1 0 -1.127615 6.672407 10.482501 38 1 0 0.464455 5.577830 11.987986 39 1 0 3.110707 4.872381 8.683962 40 1 0 1.494927 5.956760 7.169173 41 1 0 1.937660 8.464636 2.381737 42 1 0 0.534642 10.864777 -0.868139 43 1 0 -1.328739 11.713584 0.596326 44 1 0 -0.907558 10.831534 5.209475 45 1 0 0.199149 9.921063 6.243318 46 1 0 -0.412140 6.452174 3.721680 47 1 0 -2.178087 6.518172 3.627623 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382612 3.401859 5.619262 3.012840 0.000000 6 N 6.202020 4.665406 5.724514 3.113802 1.348681 7 N 7.487691 4.498640 5.767304 4.819117 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214509 9.002489 10.430054 10 C 7.364415 5.126617 5.781974 4.237985 2.077032 11 C 6.296988 3.287820 5.641589 4.141731 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990789 5.951772 18 C 2.538383 6.275044 8.760623 4.097411 5.467151 19 C 8.171579 11.458476 12.308101 7.974152 9.425910 20 C 3.975438 7.546970 9.488402 4.770952 6.242648 21 C 4.688189 8.631985 10.857545 6.108082 7.267044 22 C 6.059615 9.846590 11.669317 6.984813 8.201146 23 C 6.749029 10.107796 11.256501 6.766954 8.246101 24 C 6.283988 9.205533 9.944306 5.592043 7.362139 25 C 4.971898 7.896534 8.988363 4.458815 6.311318 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602986 29 C 7.740951 3.611719 2.347437 4.930927 4.929556 30 C 6.833866 2.344125 3.602732 4.781205 4.368325 31 C 5.531242 1.355772 4.055061 3.669369 3.334839 32 H 8.283916 6.172008 6.163929 4.913745 3.115238 33 H 6.208889 2.657522 5.894287 4.682773 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359799 6.090116 3.348669 4.011345 36 H 2.442361 7.132798 10.547815 6.047812 6.851418 37 H 4.410463 8.649395 11.383053 6.625169 7.512180 38 H 6.753030 10.705038 12.721803 8.011585 9.059300 39 H 7.106786 9.642603 9.787467 5.758545 7.680003 40 H 4.915183 7.283289 7.966885 3.581709 5.776664 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020523 44 H 3.696813 2.323806 6.411245 3.345481 2.051440 45 H 3.624960 3.890329 6.706619 2.569227 2.057734 46 H 4.223788 4.805378 5.409621 2.567402 5.213751 47 H 3.538334 4.576942 6.401316 3.903344 5.931481 48 H 4.648440 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807047 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863061 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198288 4.419694 2.953877 9.960636 4.224019 14 C 4.643566 5.818266 2.463258 10.008173 5.715091 15 C 5.691022 6.889050 3.133080 10.287438 6.726708 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463537 8.097464 2.300814 7.744381 7.716030 18 C 5.740915 7.617432 1.376349 6.843735 7.045184 19 C 8.882504 11.095714 6.465056 1.159414 9.992913 20 C 6.220561 8.289059 2.455743 5.377781 7.515891 21 C 7.229085 9.254622 3.729607 4.819514 8.482287 22 C 7.971889 10.079865 4.867800 3.501349 9.181029 23 C 7.830834 10.036749 5.070825 2.586423 9.011786 24 C 6.911020 9.155711 4.228668 3.501567 8.108673 25 C 6.047401 8.245423 2.849237 4.820622 7.316364 26 C 3.621261 4.165706 4.409947 11.310340 4.258539 27 C 4.000672 4.543392 5.167414 11.524348 4.469961 28 C 4.962967 4.962431 6.510103 12.848679 5.124521 29 C 5.550345 5.068326 7.178616 13.908595 5.572780 30 C 5.280027 4.722879 6.658384 13.739974 5.398669 31 C 4.366357 4.258656 5.336320 12.503018 4.761856 32 H 2.094531 2.144697 6.883060 10.891937 1.077440 33 H 3.224362 2.147002 6.088920 12.467792 3.140536 34 H 3.497414 5.417407 1.961282 8.143397 4.744696 35 H 5.063385 5.866726 3.314893 10.914407 6.005896 36 H 7.351115 8.954530 3.340556 7.705690 8.582019 37 H 7.624920 9.511919 4.075902 5.620154 8.858065 38 H 8.841488 10.899551 5.825721 3.483166 10.018470 39 H 7.088732 9.347384 4.861796 3.484089 8.221060 40 H 5.505094 7.690759 2.492031 5.631990 6.768403 41 H 3.954439 4.918947 4.919412 10.749320 4.542462 42 H 6.461705 5.754149 8.247089 14.916445 6.338558 43 H 6.035290 5.191625 7.413518 14.629792 6.057132 44 H 3.283768 3.899719 3.763641 10.633752 4.107086 45 H 2.618468 4.195365 2.695701 8.930886 3.814512 46 H 5.622655 7.074746 2.924621 9.531935 6.711150 47 H 6.651941 7.841406 3.442838 10.486342 7.718222 48 H 5.879870 6.795544 4.132802 11.228144 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644508 4.772224 3.903889 4.682937 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730363 8.835949 8.881156 8.881420 9.192111 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531366 6.310003 6.508868 6.131032 6.725124 22 C 9.485463 7.381150 7.567839 7.321308 7.829408 23 C 9.563986 7.548622 7.585021 7.508313 7.869310 24 C 8.698329 6.686764 6.541378 6.558235 6.809046 25 C 7.652533 5.486597 5.287187 5.200070 5.508850 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567976 28 C 4.603252 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009344 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584704 5.821967 4.936893 5.688614 37 H 8.707635 6.489534 6.815489 6.306818 7.009122 38 H 10.311792 8.253936 8.534805 8.253647 8.805278 39 H 9.001700 7.130984 6.869982 7.025347 7.144838 40 H 7.110020 4.979864 4.552388 4.566396 4.737572 41 H 4.531319 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846464 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466907 7.874885 11.877205 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059224 8.501372 7.732729 10.104690 8.038695 33 H 5.474133 7.182628 7.017623 11.440402 8.010774 34 H 2.470336 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268690 9.801406 6.920513 42 H 7.580114 9.971409 9.579858 13.921144 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044619 4.662555 4.599611 9.535417 5.744032 45 H 2.631766 3.929841 3.455211 7.854342 4.314546 46 H 2.745160 4.782394 4.140474 8.473118 5.014396 47 H 2.699091 4.526506 4.395802 9.382222 5.560869 48 H 3.427878 5.713617 5.374972 10.150546 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706645 9.618978 9.369382 8.139040 7.046757 28 C 10.083633 11.000462 10.732927 9.484241 8.412846 29 C 10.820399 11.833981 11.694229 10.505098 9.356409 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825995 32 H 8.965993 9.529678 9.243942 8.345843 7.705018 33 H 8.978215 10.028551 10.214733 9.380383 8.252628 34 H 5.149243 6.027623 5.844139 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087089 8.705362 7.418601 6.423742 42 H 11.894959 12.899879 12.734361 11.525822 10.396848 43 H 10.990514 12.148165 12.253524 11.212324 9.951659 44 H 6.707988 7.877723 8.206656 7.445518 6.197688 45 H 5.310509 6.356022 6.568141 5.796684 4.630914 46 H 6.362722 7.338456 7.212625 6.061727 4.842020 47 H 6.749212 7.894668 8.044739 7.085142 5.784564 48 H 7.780695 8.868325 8.852747 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138644 5.137658 5.712884 6.259624 6.255191 33 H 3.393896 4.307498 4.737146 4.448510 3.557995 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326253 9.154250 10.513608 11.135763 10.472800 38 H 10.034498 10.646436 12.028828 12.830287 12.335241 39 H 8.101029 8.172768 9.469653 10.584646 10.536100 40 H 5.845621 6.097649 7.445853 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451764 46 H 3.360042 3.611727 4.716616 5.485252 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038879 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717602 0.000000 33 H 2.932027 4.152755 0.000000 34 H 4.416203 5.388305 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763669 9.348791 8.016692 5.250526 5.199778 37 H 9.098725 9.414845 9.050797 5.696800 6.828834 38 H 10.984095 10.351025 10.832937 7.057635 8.936631 39 H 9.377323 8.350080 9.752855 4.963908 8.038060 40 H 7.067248 7.169716 7.724685 2.690996 5.585011 41 H 3.358322 5.064654 5.006787 3.154351 4.414025 42 H 3.376736 6.943205 5.222279 6.904329 5.947166 43 H 2.129381 6.933908 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705195 2.395459 3.255559 46 H 4.353278 7.438494 6.391970 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595272 5.774928 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844794 10.138244 7.348358 5.422637 42 H 10.993722 12.213766 13.900959 11.566657 9.466212 43 H 9.610344 11.099117 13.062655 11.485670 9.182399 44 H 5.522566 6.719492 8.685162 7.983109 5.777177 45 H 4.826460 5.503158 7.206613 6.318474 4.272230 46 H 5.800014 6.802140 8.358511 6.287324 3.970837 47 H 5.429681 6.936615 8.818329 7.499769 5.133107 48 H 6.718207 8.072401 9.857013 7.990515 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766717 4.906402 48 H 3.315798 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495498421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096977451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3006 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2902 2702. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000107 0.000005701 0.000002212 2 9 0.000002886 0.000004342 0.000001999 3 9 -0.000002743 -0.000002432 -0.000001289 4 8 -0.000001111 -0.000001337 -0.000000641 5 7 0.000005015 -0.000001167 -0.000000171 6 7 0.000004665 -0.000003702 -0.000000725 7 7 0.000007298 -0.000003129 -0.000000407 8 7 -0.000001495 0.000001301 0.000000288 9 7 -0.000003697 -0.000007441 -0.000003347 10 6 0.000006243 -0.000004920 -0.000001033 11 6 0.000006278 -0.000000770 0.000000652 12 6 0.000003146 0.000000476 0.000000571 13 6 0.000000267 0.000000698 0.000000295 14 6 -0.000001165 0.000003179 0.000001118 15 6 -0.000004053 0.000003434 0.000000850 16 6 -0.000000825 0.000003133 0.000001133 17 6 -0.000000330 0.000004034 0.000001510 18 6 -0.000001052 0.000001735 0.000000519 19 6 -0.000003146 -0.000005924 -0.000002660 20 6 -0.000001619 -0.000000254 -0.000000275 21 6 -0.000000887 -0.000000027 -0.000000120 22 6 -0.000001361 -0.000001900 -0.000000924 23 6 -0.000002696 -0.000003990 -0.000001891 24 6 -0.000003443 -0.000004226 -0.000002000 25 6 -0.000002911 -0.000002360 -0.000001261 26 6 0.000000226 0.000000828 0.000000363 27 6 -0.000001238 -0.000000875 -0.000000517 28 6 -0.000001380 -0.000000776 -0.000000345 29 6 -0.000000050 0.000001036 0.000000343 30 6 0.000001366 0.000002772 0.000001171 31 6 0.000001380 0.000002660 0.000001219 32 1 0.000006637 -0.000006707 -0.000001809 33 1 0.000006882 0.000000886 0.000001196 34 1 -0.000001330 -0.000001177 -0.000000612 35 1 -0.000000130 0.000004772 0.000001830 36 1 0.000000121 0.000004875 0.000001909 37 1 0.000000161 0.000001568 0.000000631 38 1 -0.000000792 -0.000001708 -0.000000736 39 1 -0.000004453 -0.000005843 -0.000002799 40 1 -0.000003519 -0.000002518 -0.000001408 41 1 -0.000002329 -0.000002253 -0.000001180 42 1 -0.000000196 0.000001056 0.000000380 43 1 0.000002425 0.000004165 0.000001908 44 1 0.000004034 0.000002359 0.000001387 45 1 0.000003157 0.000000101 0.000000431 46 1 -0.000005065 0.000001765 0.000000071 47 1 -0.000005019 0.000005049 0.000001339 48 1 -0.000004256 0.000003510 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002802 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 0.000000037 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= -8.59D-11 DEPred=-1.14D-11 R= 7.57D+00 Trust test= 7.57D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.46889479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.138466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706987 2 9 0 -1.697888 11.030899 3.033328 3 9 0 2.321177 9.169576 -0.074203 4 8 0 1.177292 8.315275 4.492400 5 7 0 1.079644 11.286680 4.980744 6 7 0 2.365487 11.070306 5.325314 7 7 0 2.158498 13.025116 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015054 12.028577 10 6 0 2.968297 12.140104 4.843925 11 6 0 0.977179 12.448414 4.315639 12 6 0 0.046928 10.313801 5.240876 13 6 0 0.063481 9.133602 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262555 7.089614 3.487103 16 6 0 -1.427920 7.895397 5.824340 17 6 0 -2.170534 7.374854 8.072303 18 6 0 -0.877213 7.027834 7.795477 19 6 0 2.820744 4.525182 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686335 5.659758 10.934056 23 6 0 1.889811 5.153211 10.432549 24 6 0 2.181399 5.264911 9.070384 25 6 0 1.275729 5.875548 8.223220 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424142 10.533363 0.153404 30 6 0 -0.604209 11.000369 0.960200 31 6 0 -0.697876 10.542427 2.259061 32 1 0 4.029006 12.289444 4.959981 33 1 0 0.037373 12.824352 3.947011 34 1 0 0.991751 7.853978 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464430 5.577808 11.987985 39 1 0 3.110730 4.872433 8.683984 40 1 0 1.494947 5.956796 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864799 -0.868130 43 1 0 -1.328726 11.713610 0.596346 44 1 0 -0.907542 10.831519 5.209494 45 1 0 0.199179 9.921043 6.243318 46 1 0 -0.412158 6.452169 3.721670 47 1 0 -2.178104 6.518181 3.627616 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401843 5.619255 3.012850 0.000000 6 N 6.202053 4.665380 5.724468 3.113800 1.348681 7 N 7.487704 4.498613 5.767310 4.819137 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568289 13.214526 9.002491 10.430038 10 C 7.364442 5.126585 5.781936 4.237993 2.077032 11 C 6.296993 3.287804 5.641615 4.141755 1.342568 12 C 3.966856 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243504 9.474285 4.990796 5.951788 18 C 2.538383 6.275039 8.760630 4.097416 5.467155 19 C 8.171580 11.458462 12.308116 7.974154 9.425896 20 C 3.975438 7.546961 9.488411 4.770955 6.242646 21 C 4.688188 8.631980 10.857559 6.108092 7.267055 22 C 6.059614 9.846583 11.669332 6.984822 8.201151 23 C 6.749029 10.107784 11.256515 6.766957 8.246090 24 C 6.283989 9.205517 9.944316 5.592038 7.362115 25 C 4.971899 7.896520 8.988371 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349642 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344126 3.602732 4.781205 4.368307 31 C 5.531246 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171973 6.163868 4.913749 3.115238 33 H 6.208880 2.657521 5.894346 4.682803 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851437 37 H 4.410462 8.649395 11.383068 6.625185 7.512205 38 H 6.753028 10.705032 12.721820 8.011597 9.059312 39 H 7.106788 9.642584 9.787475 5.758534 7.679965 40 H 4.915186 7.283272 7.966889 3.581691 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889341 43 H 7.269944 2.557587 4.499282 5.745264 5.020504 44 H 3.696819 2.323812 6.411251 3.345480 2.051439 45 H 3.624992 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805382 5.409628 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807052 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863069 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198277 4.419699 2.953873 9.960630 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097477 2.300814 7.744381 7.716062 18 C 5.740940 7.617438 1.376349 6.843735 7.045205 19 C 8.882511 11.095707 6.465057 1.159414 9.992923 20 C 6.220581 8.289061 2.455743 5.377781 7.515910 21 C 7.229126 9.254637 3.729608 4.819514 8.482326 22 C 7.971924 10.079876 4.867801 3.501348 9.181064 23 C 7.830845 10.036745 5.070826 2.586423 9.011799 24 C 6.911009 9.155693 4.228669 3.501567 8.108665 25 C 6.047391 8.245408 2.849237 4.820622 7.316357 26 C 3.621230 4.165704 4.409946 11.310338 4.258515 27 C 4.000634 4.543399 5.167417 11.524355 4.469934 28 C 4.962921 4.962430 6.510106 12.848688 5.124481 29 C 5.550296 5.068310 7.178618 13.908599 5.572731 30 C 5.279982 4.722854 6.658383 13.739971 5.398622 31 C 4.366322 4.258637 5.336317 12.503012 4.761819 32 H 2.094531 2.144697 6.883072 10.891961 1.077440 33 H 3.224363 2.147002 6.088906 12.467757 3.140536 34 H 3.497417 5.417421 1.961284 8.143398 4.744706 35 H 5.063378 5.866716 3.314892 10.914406 6.005886 36 H 7.351160 8.954545 3.340556 7.705689 8.582058 37 H 7.624978 9.511947 4.075903 5.620153 8.858120 38 H 8.841534 10.899570 5.825722 3.483165 10.018516 39 H 7.088701 9.347354 4.861796 3.484090 8.221033 40 H 5.505060 7.690730 2.492031 5.631990 6.768375 41 H 3.954409 4.918964 4.919418 10.749333 4.542446 42 H 6.461654 5.754130 8.247092 14.916450 6.338505 43 H 6.035246 5.191590 7.413516 14.629785 6.057081 44 H 3.283771 3.899715 3.763618 10.633716 4.107086 45 H 2.618478 4.195365 2.695689 8.930854 3.814517 46 H 5.622649 7.074757 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879851 6.795544 4.132810 11.228163 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730342 8.835925 8.881151 8.881423 9.192130 20 C 7.544417 5.242678 5.249810 4.912713 5.438193 21 C 8.531365 6.310001 6.508872 6.131034 6.725129 22 C 9.485457 7.381142 7.567840 7.321310 7.829418 23 C 9.563968 7.548601 7.585017 7.508316 7.869327 24 C 8.698303 6.686733 6.541368 6.558238 6.809067 25 C 7.652509 5.486567 5.287177 5.200073 5.508870 26 C 3.289672 2.527683 1.516853 2.516192 3.004264 27 C 4.022768 3.635859 2.525835 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702416 4.709088 5.898181 34 H 4.704737 2.636487 1.919518 2.479502 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918804 5.584714 5.821972 4.936892 5.688608 37 H 8.707644 6.489544 6.815498 6.306820 7.009121 38 H 10.311791 8.253933 8.534810 8.253649 8.805285 39 H 9.001665 7.130944 6.869967 7.025349 7.144865 40 H 7.109988 4.979823 4.552371 4.566399 4.737599 41 H 4.531349 3.894747 2.722406 3.780365 3.654291 42 H 5.438303 6.153164 5.413616 6.115860 6.037383 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059236 8.501414 7.732759 10.104715 8.038726 33 H 5.474125 7.182612 7.017605 11.440369 8.010751 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801418 6.920522 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474606 8.684664 8.601619 13.555056 9.809000 44 H 3.044609 4.662548 4.599592 9.535382 5.744006 45 H 2.631775 3.929861 3.455211 7.854311 4.314532 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526499 4.395808 9.382247 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369389 8.139042 7.046758 28 C 10.083642 11.000472 10.732935 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505098 9.356409 30 C 10.279635 11.387074 11.407665 10.316501 9.085672 31 C 8.923649 10.050475 10.126485 9.084962 7.825987 32 H 8.966048 9.529730 9.243970 8.345845 7.705020 33 H 8.978194 10.028527 10.214702 9.380349 8.252598 34 H 5.149252 6.027631 5.844140 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286430 9.087103 8.705373 7.418608 6.423747 42 H 11.894965 12.899886 12.734366 11.525824 10.396849 43 H 10.990513 12.148162 12.253519 11.212316 9.951652 44 H 6.707970 7.877700 8.206624 7.445479 6.197650 45 H 5.310509 6.356012 6.568114 5.796643 4.630875 46 H 6.362730 7.338468 7.212645 6.061754 4.842045 47 H 6.749218 7.894679 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137617 5.712826 6.259557 6.255130 33 H 3.393934 4.307550 4.737201 4.448559 3.558031 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326262 9.154262 10.513620 11.135771 10.472805 38 H 10.034504 10.646448 12.028840 12.830295 12.335243 39 H 8.101020 8.172767 9.469655 10.584644 10.536091 40 H 5.845610 6.097645 7.445852 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717557 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348842 8.016673 5.250535 5.199777 37 H 9.098730 9.414918 9.050783 5.696814 6.828833 38 H 10.984096 10.351091 10.832914 7.057646 8.936630 39 H 9.377310 8.350058 9.752817 4.963897 8.038060 40 H 7.067236 7.169691 7.724653 2.690977 5.585012 41 H 3.358322 5.064624 5.006838 3.154354 4.414025 42 H 3.376736 6.943131 5.222328 6.904331 5.947166 43 H 2.129381 6.933844 3.785093 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705186 2.395450 3.255569 46 H 4.353283 7.438490 6.391993 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595249 5.774953 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138261 7.348361 5.422636 42 H 10.993724 12.213775 13.900967 11.566657 9.466210 43 H 9.610344 11.099119 13.062654 11.485659 9.182390 44 H 5.522562 6.719485 8.685144 7.983062 5.777133 45 H 4.826483 5.503176 7.206611 6.318421 4.272178 46 H 5.800007 6.802142 8.358521 6.287357 3.970871 47 H 5.429671 6.936611 8.818336 7.499807 5.133146 48 H 6.718201 8.072401 9.857020 7.990539 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766712 4.906409 48 H 3.315797 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498043059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099522015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2414 2146. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000120 0.000005708 0.000002221 2 9 0.000002923 0.000004258 0.000002024 3 9 -0.000002765 -0.000002430 -0.000001260 4 8 -0.000001040 -0.000001351 -0.000000655 5 7 0.000004514 -0.000001403 0.000000358 6 7 0.000004512 -0.000003730 -0.000001036 7 7 0.000007609 -0.000003032 -0.000000183 8 7 -0.000001430 0.000001248 0.000000331 9 7 -0.000003593 -0.000007495 -0.000003305 10 6 0.000006253 -0.000004522 -0.000001115 11 6 0.000006589 -0.000001135 0.000000217 12 6 0.000003172 0.000000699 0.000000643 13 6 0.000000237 0.000000866 0.000000365 14 6 -0.000001109 0.000003188 0.000001066 15 6 -0.000004066 0.000003355 0.000000783 16 6 -0.000000975 0.000003217 0.000001099 17 6 -0.000000182 0.000004054 0.000001551 18 6 -0.000001150 0.000001691 0.000000552 19 6 -0.000003275 -0.000005897 -0.000002681 20 6 -0.000001641 -0.000000225 -0.000000311 21 6 -0.000000845 -0.000000036 -0.000000113 22 6 -0.000001412 -0.000001859 -0.000000862 23 6 -0.000002675 -0.000003986 -0.000001844 24 6 -0.000003448 -0.000004223 -0.000002100 25 6 -0.000002938 -0.000002356 -0.000001272 26 6 0.000000074 0.000000886 0.000000334 27 6 -0.000001323 -0.000000845 -0.000000448 28 6 -0.000001346 -0.000000713 -0.000000569 29 6 -0.000000095 0.000001014 0.000000429 30 6 0.000001362 0.000002716 0.000001292 31 6 0.000001521 0.000002585 0.000001164 32 1 0.000006566 -0.000006726 -0.000001776 33 1 0.000006852 0.000000900 0.000001154 34 1 -0.000001334 -0.000001191 -0.000000630 35 1 -0.000000103 0.000004770 0.000001827 36 1 0.000000133 0.000004865 0.000001882 37 1 0.000000165 0.000001583 0.000000626 38 1 -0.000000776 -0.000001702 -0.000000773 39 1 -0.000004441 -0.000005868 -0.000002802 40 1 -0.000003530 -0.000002539 -0.000001401 41 1 -0.000002279 -0.000002295 -0.000001135 42 1 -0.000000183 0.000001045 0.000000386 43 1 0.000002424 0.000004167 0.000001896 44 1 0.000004143 0.000002345 0.000001425 45 1 0.000003125 0.000000049 0.000000383 46 1 -0.000005074 0.000001776 0.000000065 47 1 -0.000005011 0.000005063 0.000001348 48 1 -0.000004253 0.000003508 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007609 RMS 0.000002803 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 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= 5.05D-11 DEPred=-1.14D-11 R=-4.43D+00 Trust test=-4.43D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.70486380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.248559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706997 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321186 9.169573 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079631 11.286693 4.980750 6 7 0 2.365464 11.070330 5.325367 7 7 0 2.158507 13.025114 4.211845 8 7 0 -0.480522 7.326304 6.511775 9 7 0 3.577080 4.015021 12.028555 10 6 0 2.968287 12.140119 4.843974 11 6 0 0.977187 12.448410 4.315612 12 6 0 0.046910 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820744 4.525156 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209391 6.270671 10.078580 22 6 0 0.686350 5.659768 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181387 5.264878 9.070368 25 6 0 1.275719 5.875524 8.223209 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424140 10.533347 0.153397 30 6 0 -0.604218 11.000351 0.960186 31 6 0 -0.697885 10.542418 2.259050 32 1 0 4.028992 12.289464 4.960063 33 1 0 0.037391 12.824336 3.946945 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727350 7.232256 8.982045 37 1 0 -1.127614 6.672407 10.482502 38 1 0 0.464456 5.577830 11.987986 39 1 0 3.110707 4.872381 8.683961 40 1 0 1.494926 5.956759 7.169173 41 1 0 1.937660 8.464636 2.381738 42 1 0 0.534641 10.864776 -0.868139 43 1 0 -1.328740 11.713583 0.596324 44 1 0 -0.907559 10.831535 5.209474 45 1 0 0.199147 9.921065 6.243318 46 1 0 -0.412140 6.452175 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382612 3.401860 5.619262 3.012840 0.000000 6 N 6.202018 4.665408 5.724517 3.113802 1.348681 7 N 7.487691 4.498642 5.767304 4.819115 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568305 13.214508 9.002489 10.430054 10 C 7.364414 5.126619 5.781977 4.237984 2.077032 11 C 6.296988 3.287822 5.641587 4.141729 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752975 3.991131 5.463719 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951772 18 C 2.538383 6.275044 8.760623 4.097411 5.467151 19 C 8.171579 11.458477 12.308100 7.974152 9.425910 20 C 3.975438 7.546970 9.488401 4.770952 6.242648 21 C 4.688189 8.631985 10.857545 6.108082 7.267044 22 C 6.059615 9.846591 11.669317 6.984813 8.201145 23 C 6.749029 10.107797 11.256500 6.766954 8.246101 24 C 6.283988 9.205533 9.944305 5.592043 7.362139 25 C 4.971898 7.896535 8.988363 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833866 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283914 6.172011 6.163932 4.913744 3.115238 33 H 6.208890 2.657523 5.894283 4.682771 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011346 36 H 2.442361 7.132799 10.547814 6.047812 6.851418 37 H 4.410463 8.649395 11.383053 6.625169 7.512179 38 H 6.753030 10.705039 12.721802 8.011585 9.059300 39 H 7.106786 9.642604 9.787466 5.758545 7.680003 40 H 4.915183 7.283289 7.966884 3.581709 5.776664 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269942 2.557587 4.499282 5.745263 5.020525 44 H 3.696814 2.323806 6.411245 3.345481 2.051440 45 H 3.624959 3.890329 6.706619 2.569228 2.057734 46 H 4.223788 4.805378 5.409620 2.567402 5.213751 47 H 3.538334 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271877 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688093 0.000000 9 N 9.807045 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863059 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198289 4.419694 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008173 5.715092 15 C 5.691022 6.889049 3.133080 10.287437 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189132 17 C 6.463535 8.097464 2.300814 7.744381 7.716029 18 C 5.740914 7.617432 1.376349 6.843735 7.045182 19 C 8.882502 11.095713 6.465056 1.159414 9.992911 20 C 6.220559 8.289058 2.455743 5.377781 7.515890 21 C 7.229083 9.254621 3.729607 4.819514 8.482285 22 C 7.971887 10.079864 4.867800 3.501349 9.181027 23 C 7.830832 10.036749 5.070825 2.586423 9.011784 24 C 6.911019 9.155710 4.228668 3.501567 8.108671 25 C 6.047400 8.245422 2.849236 4.820622 7.316363 26 C 3.621263 4.165706 4.409947 11.310340 4.258541 27 C 4.000674 4.543392 5.167414 11.524347 4.469963 28 C 4.962971 4.962432 6.510102 12.848678 5.124524 29 C 5.550348 5.068327 7.178616 13.908594 5.572783 30 C 5.280030 4.722881 6.658384 13.739974 5.398673 31 C 4.366360 4.258658 5.336320 12.503018 4.761858 32 H 2.094531 2.144697 6.883058 10.891934 1.077440 33 H 3.224362 2.147002 6.088920 12.467793 3.140536 34 H 3.497413 5.417405 1.961282 8.143397 4.744695 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351113 8.954530 3.340556 7.705690 8.582017 37 H 7.624917 9.511919 4.075902 5.620154 8.858062 38 H 8.841486 10.899550 5.825721 3.483166 10.018468 39 H 7.088732 9.347383 4.861795 3.484089 8.221059 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954441 4.918945 4.919412 10.749319 4.542463 42 H 6.461709 5.754150 8.247089 14.916444 6.338562 43 H 6.035293 5.191627 7.413518 14.629792 6.057136 44 H 3.283768 3.899719 3.763642 10.633754 4.107086 45 H 2.618468 4.195365 2.695701 8.930888 3.814511 46 H 5.622655 7.074745 2.924621 9.531934 6.711150 47 H 6.651942 7.841407 3.442838 10.486341 7.718222 48 H 5.879871 6.795544 4.132802 11.228143 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772224 3.903889 4.682937 18 C 6.703045 4.263526 4.238386 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192111 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531367 6.310004 6.508868 6.131032 6.725124 22 C 9.485463 7.381151 7.567839 7.321308 7.829408 23 C 9.563986 7.548623 7.585021 7.508313 7.869310 24 C 8.698329 6.686765 6.541378 6.558235 6.809045 25 C 7.652533 5.486598 5.287188 5.200070 5.508850 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022742 3.635860 2.525835 3.555049 3.567976 28 C 4.603251 4.771022 3.793505 4.696189 4.572089 29 C 4.614907 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824366 3.702394 4.709083 5.898164 34 H 4.704722 2.636492 1.919519 2.479500 3.009344 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584704 5.821966 4.936893 5.688615 37 H 8.707636 6.489534 6.815489 6.306818 7.009122 38 H 10.311793 8.253936 8.534805 8.253647 8.805278 39 H 9.001700 7.130986 6.869982 7.025346 7.144837 40 H 7.110020 4.979865 4.552388 4.566396 4.737572 41 H 4.531317 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037376 43 H 4.437383 5.042180 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059223 8.501370 7.732726 10.104687 8.038693 33 H 5.474134 7.182630 7.017624 11.440404 8.010775 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684664 8.601621 13.555063 9.809003 44 H 3.044620 4.662556 4.599612 9.535419 5.744033 45 H 2.631766 3.929841 3.455211 7.854343 4.314546 46 H 2.745160 4.782394 4.140474 8.473118 5.014395 47 H 2.699091 4.526506 4.395802 9.382221 5.560868 48 H 3.427878 5.713617 5.374971 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706645 9.618977 9.369382 8.139039 7.046756 28 C 10.083632 11.000461 10.732927 9.484241 8.412846 29 C 10.820399 11.833981 11.694228 10.505097 9.356408 30 C 10.279634 11.387073 11.407667 10.316506 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825995 32 H 8.965990 9.529675 9.243939 8.345841 7.705016 33 H 8.978217 10.028553 10.214734 9.380383 8.252629 34 H 5.149242 6.027623 5.844139 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705361 7.418600 6.423741 42 H 11.894959 12.899879 12.734361 11.525821 10.396848 43 H 10.990514 12.148165 12.253525 11.212324 9.951659 44 H 6.707989 7.877725 8.206658 7.445520 6.197689 45 H 5.310510 6.356023 6.568143 5.796686 4.630915 46 H 6.362722 7.338455 7.212624 6.061726 4.842020 47 H 6.749211 7.894667 8.044738 7.085141 5.784563 48 H 7.780695 8.868324 8.852747 7.736730 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137660 5.712888 6.259628 6.255195 33 H 3.393893 4.307495 4.737143 4.448507 3.557993 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528855 9.938517 9.113532 37 H 8.326253 9.154249 10.513608 11.135763 10.472800 38 H 10.034498 10.646435 12.028828 12.830287 12.335241 39 H 8.101029 8.172767 9.469652 10.584645 10.536100 40 H 5.845621 6.097649 7.445852 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611727 4.716615 5.485251 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388304 5.246261 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763669 9.348789 8.016694 5.250526 5.199778 37 H 9.098726 9.414842 9.050799 5.696799 6.828834 38 H 10.984096 10.351022 10.832939 7.057635 8.936631 39 H 9.377323 8.350078 9.752855 4.963908 8.038060 40 H 7.067248 7.169714 7.724686 2.690996 5.585011 41 H 3.358322 5.064656 5.006783 3.154351 4.414025 42 H 3.376736 6.943210 5.222276 6.904329 5.947166 43 H 2.129381 6.933912 3.785068 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255558 46 H 4.353277 7.438494 6.391968 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199568 7.595273 5.774926 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844793 10.138243 7.348357 5.422637 42 H 10.993722 12.213766 13.900959 11.566656 9.466211 43 H 9.610344 11.099117 13.062655 11.485670 9.182399 44 H 5.522567 6.719494 8.685164 7.983110 5.777179 45 H 4.826459 5.503158 7.206614 6.318475 4.272232 46 H 5.800014 6.802140 8.358511 6.287323 3.970837 47 H 5.429681 6.936615 8.818329 7.499767 5.133106 48 H 6.718207 8.072401 9.857013 7.990514 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436915 6.187925 4.651641 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906402 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495276334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096755374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000015 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000104 0.000005700 0.000002211 2 9 0.000002883 0.000004346 0.000001999 3 9 -0.000002744 -0.000002431 -0.000001289 4 8 -0.000001113 -0.000001331 -0.000000639 5 7 0.000005041 -0.000001111 -0.000000202 6 7 0.000004714 -0.000003730 -0.000000712 7 7 0.000007232 -0.000003155 -0.000000403 8 7 -0.000001498 0.000001292 0.000000293 9 7 -0.000003704 -0.000007437 -0.000003352 10 6 0.000006241 -0.000004947 -0.000001018 11 6 0.000006262 -0.000000723 0.000000636 12 6 0.000003130 0.000000457 0.000000569 13 6 0.000000280 0.000000687 0.000000291 14 6 -0.000001170 0.000003175 0.000001119 15 6 -0.000004050 0.000003437 0.000000855 16 6 -0.000000822 0.000003134 0.000001137 17 6 -0.000000335 0.000004032 0.000001507 18 6 -0.000001044 0.000001743 0.000000513 19 6 -0.000003128 -0.000005934 -0.000002645 20 6 -0.000001619 -0.000000253 -0.000000268 21 6 -0.000000891 -0.000000024 -0.000000128 22 6 -0.000001373 -0.000001893 -0.000000924 23 6 -0.000002693 -0.000003990 -0.000001896 24 6 -0.000003443 -0.000004224 -0.000002012 25 6 -0.000002910 -0.000002362 -0.000001260 26 6 0.000000239 0.000000828 0.000000360 27 6 -0.000001230 -0.000000877 -0.000000523 28 6 -0.000001378 -0.000000786 -0.000000328 29 6 -0.000000050 0.000001039 0.000000339 30 6 0.000001368 0.000002776 0.000001162 31 6 0.000001371 0.000002668 0.000001222 32 1 0.000006646 -0.000006707 -0.000001808 33 1 0.000006893 0.000000877 0.000001202 34 1 -0.000001329 -0.000001178 -0.000000609 35 1 -0.000000135 0.000004774 0.000001830 36 1 0.000000121 0.000004874 0.000001910 37 1 0.000000162 0.000001568 0.000000631 38 1 -0.000000793 -0.000001709 -0.000000731 39 1 -0.000004453 -0.000005843 -0.000002799 40 1 -0.000003518 -0.000002518 -0.000001407 41 1 -0.000002335 -0.000002248 -0.000001183 42 1 -0.000000197 0.000001057 0.000000378 43 1 0.000002425 0.000004165 0.000001910 44 1 0.000004031 0.000002357 0.000001384 45 1 0.000003160 0.000000101 0.000000440 46 1 -0.000005066 0.000001765 0.000000071 47 1 -0.000005019 0.000005048 0.000001338 48 1 -0.000004256 0.000003511 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007437 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000043 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -2.82D-11 DEPred=-1.25D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.98842235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.373786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103195 6.706986 2 9 0 -1.697887 11.030900 3.033329 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177292 8.315273 4.492400 5 7 0 1.079644 11.286680 4.980743 6 7 0 2.365488 11.070305 5.325311 7 7 0 2.158496 13.025117 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015055 12.028578 10 6 0 2.968296 12.140104 4.843922 11 6 0 0.977178 12.448415 4.315641 12 6 0 0.046929 10.313800 5.240877 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262555 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820744 4.525182 11.313060 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659759 10.934057 23 6 0 1.889811 5.153211 10.432550 24 6 0 2.181399 5.264911 9.070385 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424143 10.533364 0.153404 30 6 0 -0.604209 11.000370 0.960200 31 6 0 -0.697876 10.542427 2.259061 32 1 0 4.029006 12.289443 4.959976 33 1 0 0.037370 12.824353 3.947016 34 1 0 0.991751 7.853977 5.328303 35 1 0 -2.085137 8.975123 4.125333 36 1 0 -2.727363 7.232228 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464430 5.577809 11.987985 39 1 0 3.110730 4.872433 8.683985 40 1 0 1.494947 5.956795 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864800 -0.868129 43 1 0 -1.328726 11.713612 0.596347 44 1 0 -0.907541 10.831517 5.209495 45 1 0 0.199181 9.921042 6.243318 46 1 0 -0.412158 6.452168 3.721670 47 1 0 -2.178105 6.518181 3.627616 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382632 3.401842 5.619254 3.012851 0.000000 6 N 6.202055 4.665379 5.724464 3.113800 1.348681 7 N 7.487704 4.498611 5.767310 4.819139 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568288 13.214527 9.002491 10.430038 10 C 7.364443 5.126583 5.781934 4.237994 2.077032 11 C 6.296993 3.287803 5.641617 4.141756 1.342568 12 C 3.966856 2.903771 5.893346 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243503 9.474285 4.990796 5.951788 18 C 2.538383 6.275038 8.760630 4.097416 5.467155 19 C 8.171580 11.458461 12.308117 7.974154 9.425896 20 C 3.975438 7.546961 9.488412 4.770956 6.242646 21 C 4.688188 8.631979 10.857559 6.108093 7.267055 22 C 6.059614 9.846582 11.669333 6.984822 8.201150 23 C 6.749029 10.107783 11.256516 6.766957 8.246090 24 C 6.283989 9.205517 9.944318 5.592038 7.362114 25 C 4.971899 7.896520 8.988372 4.458809 6.311296 26 C 5.204128 2.363726 3.615442 2.349642 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833868 2.344126 3.602732 4.781205 4.368306 31 C 5.531246 1.355772 4.055061 3.669369 3.334822 32 H 8.283951 6.171970 6.163864 4.913749 3.115238 33 H 6.208879 2.657521 5.894350 4.682805 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132798 10.547820 6.047820 6.851438 37 H 4.410461 8.649394 11.383068 6.625185 7.512204 38 H 6.753028 10.705031 12.721820 8.011597 9.059312 39 H 7.106788 9.642584 9.787477 5.758534 7.679965 40 H 4.915186 7.283272 7.966890 3.581691 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889339 43 H 7.269944 2.557587 4.499282 5.745264 5.020502 44 H 3.696819 2.323812 6.411251 3.345480 2.051439 45 H 3.624994 3.890333 6.706613 2.569224 2.057736 46 H 4.223776 4.805382 5.409629 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688093 0.000000 9 N 9.807053 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863071 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289153 9.910048 3.468047 13 C 3.198277 4.419700 2.953873 9.960630 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889052 3.133089 10.287458 6.726701 16 C 4.971823 6.463479 1.301537 8.865644 6.189142 17 C 6.463577 8.097476 2.300814 7.744381 7.716064 18 C 5.740942 7.617438 1.376349 6.843735 7.045206 19 C 8.882512 11.095707 6.465057 1.159414 9.992925 20 C 6.220583 8.289062 2.455743 5.377781 7.515912 21 C 7.229128 9.254637 3.729608 4.819514 8.482327 22 C 7.971925 10.079876 4.867801 3.501348 9.181065 23 C 7.830846 10.036746 5.070826 2.586423 9.011801 24 C 6.911011 9.155694 4.228669 3.501567 8.108666 25 C 6.047393 8.245408 2.849237 4.820622 7.316359 26 C 3.621228 4.165704 4.409946 11.310338 4.258513 27 C 4.000631 4.543400 5.167418 11.524356 4.469932 28 C 4.962918 4.962430 6.510107 12.848688 5.124478 29 C 5.550293 5.068309 7.178618 13.908599 5.572727 30 C 5.279979 4.722852 6.658383 13.739971 5.398618 31 C 4.366319 4.258635 5.336317 12.503011 4.761816 32 H 2.094531 2.144697 6.883073 10.891964 1.077440 33 H 3.224363 2.147002 6.088905 12.467755 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351162 8.954545 3.340556 7.705689 8.582059 37 H 7.624980 9.511947 4.075903 5.620153 8.858121 38 H 8.841536 10.899570 5.825722 3.483165 10.018518 39 H 7.088702 9.347355 4.861796 3.484090 8.221034 40 H 5.505061 7.690731 2.492032 5.631990 6.768376 41 H 3.954406 4.918966 4.919418 10.749334 4.542445 42 H 6.461651 5.754129 8.247092 14.916451 6.338501 43 H 6.035243 5.191588 7.413516 14.629785 6.057077 44 H 3.283771 3.899714 3.763616 10.633714 4.107086 45 H 2.618478 4.195364 2.695689 8.930852 3.814518 46 H 5.622648 7.074758 2.924633 9.531960 6.711150 47 H 6.651935 7.841406 3.442851 10.486370 7.718216 48 H 5.879849 6.795544 4.132810 11.228164 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054192 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730341 8.835924 8.881151 8.881423 9.192130 20 C 7.544416 5.242677 5.249810 4.912714 5.438194 21 C 8.531364 6.310000 6.508872 6.131034 6.725130 22 C 9.485456 7.381141 7.567840 7.321310 7.829418 23 C 9.563967 7.548600 7.585016 7.508316 7.869327 24 C 8.698303 6.686731 6.541368 6.558238 6.809068 25 C 7.652509 5.486566 5.287177 5.200073 5.508871 26 C 3.289673 2.527683 1.516853 2.516192 3.004265 27 C 4.022770 3.635859 2.525835 3.555050 3.567979 28 C 4.603275 4.771020 3.793505 4.696190 4.572094 29 C 4.614919 5.106161 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702417 4.709088 5.898182 34 H 4.704738 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584714 5.821972 4.936892 5.688608 37 H 8.707642 6.489543 6.815498 6.306820 7.009122 38 H 10.311790 8.253932 8.534809 8.253649 8.805285 39 H 9.001665 7.130943 6.869967 7.025350 7.144865 40 H 7.109988 4.979822 4.552371 4.566399 4.737599 41 H 4.531351 3.894747 2.722406 3.780365 3.654291 42 H 5.438303 6.153163 5.413616 6.115861 6.037383 43 H 4.437372 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059237 8.501417 7.732761 10.104718 8.038729 33 H 5.474124 7.182610 7.017603 11.440368 8.010749 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044607 4.662547 4.599590 9.535380 5.744005 45 H 2.631776 3.929862 3.455210 7.854309 4.314531 46 H 2.745160 4.782389 4.140480 8.473142 5.014408 47 H 2.699092 4.526499 4.395809 9.382248 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369389 8.139043 7.046759 28 C 10.083642 11.000472 10.732936 9.484246 8.412850 29 C 10.820405 11.833987 11.694232 10.505098 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923648 10.050474 10.126485 9.084962 7.825987 32 H 8.966051 9.529733 9.243973 8.345848 7.705022 33 H 8.978192 10.028524 10.214700 9.380348 8.252597 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087104 8.705374 7.418609 6.423748 42 H 11.894965 12.899886 12.734366 11.525824 10.396850 43 H 10.990512 12.148162 12.253518 11.212316 9.951652 44 H 6.707968 7.877698 8.206622 7.445477 6.197648 45 H 5.310508 6.356011 6.568112 5.796641 4.630874 46 H 6.362730 7.338469 7.212646 6.061755 4.842046 47 H 6.749218 7.894680 8.044763 7.085174 5.784594 48 H 7.780700 8.868334 8.852764 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137614 5.712822 6.259552 6.255126 33 H 3.393936 4.307553 4.737205 4.448563 3.558033 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326262 9.154262 10.513620 11.135771 10.472804 38 H 10.034504 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172768 9.469656 10.584644 10.536092 40 H 5.845611 6.097646 7.445853 8.444692 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611734 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717554 0.000000 33 H 2.932058 4.152755 0.000000 34 H 4.416203 5.388316 5.246278 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348845 8.016671 5.250535 5.199777 37 H 9.098729 9.414921 9.050780 5.696815 6.828833 38 H 10.984096 10.351094 10.832911 7.057646 8.936629 39 H 9.377310 8.350061 9.752817 4.963897 8.038060 40 H 7.067236 7.169693 7.724653 2.690977 5.585012 41 H 3.358322 5.064623 5.006841 3.154354 4.414025 42 H 3.376736 6.943126 5.222332 6.904331 5.947166 43 H 2.129381 6.933840 3.785095 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533719 2.451191 45 H 4.130997 4.682292 3.705186 2.395450 3.255570 46 H 4.353284 7.438490 6.391995 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508572 48 H 3.199574 7.595247 5.774955 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844810 10.138261 7.348362 5.422637 42 H 10.993724 12.213775 13.900967 11.566658 9.466211 43 H 9.610344 11.099118 13.062653 11.485659 9.182390 44 H 5.522561 6.719483 8.685142 7.983061 5.777132 45 H 4.826483 5.503175 7.206610 6.318419 4.272177 46 H 5.800007 6.802142 8.358521 6.287358 3.970872 47 H 5.429671 6.936612 8.818337 7.499808 5.133146 48 H 6.718201 8.072401 9.857020 7.990540 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371504 6.436926 6.187934 4.651637 4.331920 47 H 4.720206 6.816438 6.074745 4.766712 4.906409 48 H 3.315796 5.104008 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498328945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099807892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1642 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000123 0.000005708 0.000002223 2 9 0.000002923 0.000004254 0.000002028 3 9 -0.000002769 -0.000002429 -0.000001256 4 8 -0.000001035 -0.000001353 -0.000000659 5 7 0.000004477 -0.000001447 0.000000394 6 7 0.000004488 -0.000003710 -0.000001051 7 7 0.000007656 -0.000003020 -0.000000178 8 7 -0.000001424 0.000001253 0.000000330 9 7 -0.000003585 -0.000007499 -0.000003301 10 6 0.000006249 -0.000004493 -0.000001127 11 6 0.000006619 -0.000001162 0.000000208 12 6 0.000003182 0.000000716 0.000000647 13 6 0.000000223 0.000000869 0.000000372 14 6 -0.000001102 0.000003192 0.000001061 15 6 -0.000004069 0.000003351 0.000000779 16 6 -0.000000981 0.000003219 0.000001096 17 6 -0.000000179 0.000004058 0.000001556 18 6 -0.000001157 0.000001686 0.000000549 19 6 -0.000003295 -0.000005887 -0.000002694 20 6 -0.000001642 -0.000000226 -0.000000315 21 6 -0.000000843 -0.000000038 -0.000000107 22 6 -0.000001402 -0.000001864 -0.000000860 23 6 -0.000002671 -0.000003988 -0.000001839 24 6 -0.000003448 -0.000004224 -0.000002090 25 6 -0.000002938 -0.000002355 -0.000001273 26 6 0.000000065 0.000000884 0.000000339 27 6 -0.000001326 -0.000000845 -0.000000448 28 6 -0.000001344 -0.000000706 -0.000000589 29 6 -0.000000097 0.000001010 0.000000438 30 6 0.000001362 0.000002713 0.000001294 31 6 0.000001527 0.000002584 0.000001156 32 1 0.000006558 -0.000006727 -0.000001776 33 1 0.000006843 0.000000905 0.000001149 34 1 -0.000001336 -0.000001193 -0.000000630 35 1 -0.000000099 0.000004770 0.000001827 36 1 0.000000133 0.000004865 0.000001880 37 1 0.000000164 0.000001584 0.000000625 38 1 -0.000000776 -0.000001701 -0.000000777 39 1 -0.000004442 -0.000005868 -0.000002803 40 1 -0.000003531 -0.000002539 -0.000001402 41 1 -0.000002275 -0.000002299 -0.000001131 42 1 -0.000000183 0.000001044 0.000000388 43 1 0.000002425 0.000004167 0.000001896 44 1 0.000004147 0.000002347 0.000001428 45 1 0.000003122 0.000000047 0.000000378 46 1 -0.000005073 0.000001776 0.000000066 47 1 -0.000005011 0.000005064 0.000001349 48 1 -0.000004253 0.000003509 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002804 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 0.000000046 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= -6.82D-12 DEPred=-1.37D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.40109445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.571257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706997 2 9 0 -1.697904 11.030888 3.033308 3 9 0 2.321187 9.169573 -0.074194 4 8 0 1.177294 8.315299 4.492413 5 7 0 1.079630 11.286693 4.980750 6 7 0 2.365463 11.070331 5.325371 7 7 0 2.158508 13.025113 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015019 12.028554 10 6 0 2.968286 12.140119 4.843978 11 6 0 0.977188 12.448409 4.315610 12 6 0 0.046908 10.313819 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374876 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525154 11.313041 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270671 10.078580 22 6 0 0.686351 5.659767 10.934054 23 6 0 1.889813 5.153194 10.432537 24 6 0 2.181387 5.264877 9.070367 25 6 0 1.275719 5.875523 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627874 0.693662 29 6 0 0.424140 10.533345 0.153396 30 6 0 -0.604218 11.000349 0.960185 31 6 0 -0.697886 10.542417 2.259049 32 1 0 4.028991 12.289465 4.960070 33 1 0 0.037393 12.824335 3.946939 34 1 0 0.991750 7.853998 5.328314 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232257 8.982046 37 1 0 -1.127613 6.672408 10.482502 38 1 0 0.464457 5.577830 11.987985 39 1 0 3.110706 4.872379 8.683960 40 1 0 1.494926 5.956759 7.169172 41 1 0 1.937661 8.464637 2.381739 42 1 0 0.534641 10.864773 -0.868140 43 1 0 -1.328741 11.713581 0.596323 44 1 0 -0.907560 10.831537 5.209472 45 1 0 0.199145 9.921066 6.243318 46 1 0 -0.412139 6.452176 3.721681 47 1 0 -2.178085 6.518171 3.627625 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401862 5.619263 3.012839 0.000000 6 N 6.202016 4.665411 5.724521 3.113803 1.348681 7 N 7.487691 4.498644 5.767303 4.819113 2.185703 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214507 9.002488 10.430055 10 C 7.364412 5.126622 5.781980 4.237983 2.077032 11 C 6.296989 3.287823 5.641585 4.141727 1.342568 12 C 3.966838 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752976 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301198 17 C 1.711866 6.243505 9.474279 4.990788 5.951771 18 C 2.538383 6.275045 8.760622 4.097411 5.467150 19 C 8.171579 11.458478 12.308099 7.974152 9.425911 20 C 3.975438 7.546971 9.488401 4.770951 6.242648 21 C 4.688189 8.631986 10.857544 6.108081 7.267044 22 C 6.059615 9.846592 11.669316 6.984812 8.201145 23 C 6.749029 10.107798 11.256499 6.766954 8.246102 24 C 6.283988 9.205534 9.944304 5.592043 7.362140 25 C 4.971898 7.896536 8.988362 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021577 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929559 30 C 6.833866 2.344125 3.602732 4.781205 4.368328 31 C 5.531242 1.355772 4.055061 3.669369 3.334841 32 H 8.283912 6.172014 6.163938 4.913744 3.115238 33 H 6.208892 2.657523 5.894278 4.682768 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348670 4.011346 36 H 2.442361 7.132799 10.547814 6.047811 6.851417 37 H 4.410464 8.649396 11.383052 6.625168 7.512179 38 H 6.753030 10.705040 12.721801 8.011584 9.059299 39 H 7.106786 9.642605 9.787465 5.758546 7.680004 40 H 4.915183 7.283290 7.966883 3.581709 5.776666 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889359 43 H 7.269942 2.557587 4.499282 5.745263 5.020527 44 H 3.696814 2.323806 6.411244 3.345481 2.051440 45 H 3.624957 3.890329 6.706620 2.569228 2.057734 46 H 4.223789 4.805377 5.409619 2.567402 5.213750 47 H 3.538335 4.576942 6.401315 3.903344 5.931481 48 H 4.648441 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807044 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863057 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289168 9.910077 3.468047 13 C 3.198290 4.419693 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287436 6.726709 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463532 8.097463 2.300814 7.744381 7.716026 18 C 5.740911 7.617432 1.376349 6.843735 7.045180 19 C 8.882500 11.095713 6.465056 1.159414 9.992909 20 C 6.220557 8.289058 2.455743 5.377781 7.515888 21 C 7.229080 9.254621 3.729607 4.819514 8.482282 22 C 7.971884 10.079863 4.867800 3.501349 9.181024 23 C 7.830830 10.036748 5.070825 2.586423 9.011783 24 C 6.911019 9.155710 4.228668 3.501567 8.108670 25 C 6.047399 8.245422 2.849236 4.820622 7.316362 26 C 3.621266 4.165706 4.409947 11.310340 4.258543 27 C 4.000678 4.543391 5.167414 11.524347 4.469966 28 C 4.962975 4.962432 6.510102 12.848677 5.124527 29 C 5.550353 5.068328 7.178615 13.908594 5.572788 30 C 5.280034 4.722883 6.658384 13.739974 5.398677 31 C 4.366363 4.258660 5.336320 12.503019 4.761862 32 H 2.094531 2.144697 6.883057 10.891930 1.077440 33 H 3.224362 2.147002 6.088921 12.467795 3.140536 34 H 3.497413 5.417404 1.961282 8.143397 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351109 8.954529 3.340556 7.705690 8.582015 37 H 7.624913 9.511918 4.075902 5.620154 8.858059 38 H 8.841483 10.899550 5.825721 3.483166 10.018465 39 H 7.088732 9.347383 4.861795 3.484089 8.221058 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954444 4.918944 4.919412 10.749318 4.542464 42 H 6.461714 5.754152 8.247089 14.916443 6.338567 43 H 6.035297 5.191630 7.413519 14.629793 6.057141 44 H 3.283768 3.899719 3.763644 10.633757 4.107086 45 H 2.618467 4.195365 2.695702 8.930890 3.814511 46 H 5.622655 7.074743 2.924621 9.531933 6.711149 47 H 6.651942 7.841407 3.442837 10.486339 7.718223 48 H 5.879873 6.795544 4.132802 11.228142 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772223 3.903889 4.682937 18 C 6.703046 4.263526 4.238386 3.656512 4.326009 19 C 10.730364 8.835952 8.881157 8.881419 9.192110 20 C 7.544428 5.242692 5.249812 4.912712 5.438182 21 C 8.531368 6.310005 6.508868 6.131032 6.725123 22 C 9.485465 7.381152 7.567839 7.321308 7.829407 23 C 9.563987 7.548625 7.585021 7.508313 7.869309 24 C 8.698330 6.686767 6.541379 6.558234 6.809044 25 C 7.652534 5.486600 5.287188 5.200070 5.508849 26 C 3.289656 2.527684 1.516853 2.516191 3.004262 27 C 4.022740 3.635860 2.525835 3.555049 3.567976 28 C 4.603249 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824366 3.702392 4.709082 5.898162 34 H 4.704721 2.636492 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918804 5.584703 5.821966 4.936893 5.688615 37 H 8.707637 6.489535 6.815489 6.306818 7.009122 38 H 10.311794 8.253938 8.534805 8.253647 8.805277 39 H 9.001701 7.130988 6.869983 7.025346 7.144836 40 H 7.110021 4.979867 4.552389 4.566396 4.737570 41 H 4.531314 3.894747 2.722406 3.780364 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037375 43 H 4.437384 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213116 46 H 6.183672 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534330 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059222 8.501366 7.732724 10.104683 8.038689 33 H 5.474135 7.182632 7.017626 11.440406 8.010778 34 H 2.470335 4.214151 3.203505 7.088257 3.802756 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920511 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684664 8.601622 13.555064 9.809004 44 H 3.044622 4.662557 4.599614 9.535422 5.744036 45 H 2.631765 3.929840 3.455212 7.854346 4.314548 46 H 2.745160 4.782394 4.140474 8.473116 5.014395 47 H 2.699091 4.526506 4.395801 9.382219 5.560867 48 H 3.427878 5.713617 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618977 9.369381 8.139039 7.046756 28 C 10.083632 11.000461 10.732926 9.484240 8.412845 29 C 10.820399 11.833981 11.694228 10.505097 9.356408 30 C 10.279634 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126491 9.084971 7.825996 32 H 8.965986 9.529670 9.243936 8.345839 7.705014 33 H 8.978220 10.028556 10.214736 9.380385 8.252630 34 H 5.149242 6.027623 5.844139 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705360 7.418599 6.423740 42 H 11.894958 12.899879 12.734360 11.525821 10.396847 43 H 10.990515 12.148166 12.253525 11.212324 9.951659 44 H 6.707992 7.877727 8.206661 7.445523 6.197692 45 H 5.310511 6.356024 6.568145 5.796688 4.630918 46 H 6.362721 7.338454 7.212623 6.061725 4.842018 47 H 6.749210 7.894666 8.044737 7.085139 5.784561 48 H 7.780694 8.868324 8.852746 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137664 5.712894 6.259634 6.255200 33 H 3.393890 4.307491 4.737137 4.448503 3.557990 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326253 9.154249 10.513607 11.135762 10.472800 38 H 10.034498 10.646435 12.028827 12.830287 12.335241 39 H 8.101029 8.172767 9.469651 10.584645 10.536100 40 H 5.845621 6.097649 7.445851 8.444693 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263444 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611726 4.716614 5.485250 5.324344 47 H 3.995951 4.611064 5.522610 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717609 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388303 5.246260 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763670 9.348785 8.016697 5.250525 5.199778 37 H 9.098726 9.414837 9.050802 5.696798 6.828834 38 H 10.984096 10.351017 10.832942 7.057635 8.936631 39 H 9.377323 8.350076 9.752857 4.963909 8.038060 40 H 7.067248 7.169713 7.724687 2.690996 5.585011 41 H 3.358322 5.064658 5.006779 3.154351 4.414025 42 H 3.376736 6.943217 5.222272 6.904329 5.947166 43 H 2.129381 6.933918 3.785066 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682282 3.705197 2.395460 3.255557 46 H 4.353276 7.438494 6.391966 2.552896 3.054031 47 H 4.500950 8.579688 6.691637 3.837269 2.508573 48 H 3.199568 7.595276 5.774924 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348356 5.422636 42 H 10.993722 12.213766 13.900959 11.566656 9.466210 43 H 9.610344 11.099118 13.062656 11.485670 9.182399 44 H 5.522568 6.719496 8.685166 7.983113 5.777181 45 H 4.826458 5.503158 7.206615 6.318479 4.272235 46 H 5.800015 6.802140 8.358510 6.287321 3.970835 47 H 5.429681 6.936615 8.818328 7.499765 5.133104 48 H 6.718207 8.072401 9.857013 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371498 6.436914 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766718 4.906401 48 H 3.315799 5.104000 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494930918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096409969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000018 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3142 1761. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000101 0.000005701 0.000002208 2 9 0.000002882 0.000004352 0.000001995 3 9 -0.000002741 -0.000002432 -0.000001294 4 8 -0.000001122 -0.000001327 -0.000000635 5 7 0.000005076 -0.000001076 -0.000000239 6 7 0.000004738 -0.000003743 -0.000000696 7 7 0.000007187 -0.000003165 -0.000000410 8 7 -0.000001506 0.000001287 0.000000297 9 7 -0.000003713 -0.000007432 -0.000003357 10 6 0.000006244 -0.000004981 -0.000001005 11 6 0.000006238 -0.000000691 0.000000651 12 6 0.000003121 0.000000437 0.000000564 13 6 0.000000296 0.000000681 0.000000284 14 6 -0.000001177 0.000003172 0.000001125 15 6 -0.000004049 0.000003442 0.000000861 16 6 -0.000000816 0.000003131 0.000001140 17 6 -0.000000339 0.000004028 0.000001502 18 6 -0.000001034 0.000001749 0.000000512 19 6 -0.000003108 -0.000005944 -0.000002632 20 6 -0.000001619 -0.000000252 -0.000000264 21 6 -0.000000893 -0.000000023 -0.000000134 22 6 -0.000001381 -0.000001888 -0.000000927 23 6 -0.000002699 -0.000003988 -0.000001901 24 6 -0.000003443 -0.000004222 -0.000002020 25 6 -0.000002910 -0.000002364 -0.000001258 26 6 0.000000246 0.000000831 0.000000357 27 6 -0.000001226 -0.000000878 -0.000000525 28 6 -0.000001381 -0.000000792 -0.000000307 29 6 -0.000000049 0.000001043 0.000000330 30 6 0.000001369 0.000002778 0.000001158 31 6 0.000001365 0.000002669 0.000001229 32 1 0.000006654 -0.000006705 -0.000001809 33 1 0.000006900 0.000000871 0.000001208 34 1 -0.000001326 -0.000001177 -0.000000609 35 1 -0.000000139 0.000004775 0.000001831 36 1 0.000000121 0.000004874 0.000001913 37 1 0.000000163 0.000001567 0.000000632 38 1 -0.000000794 -0.000001710 -0.000000727 39 1 -0.000004452 -0.000005843 -0.000002799 40 1 -0.000003517 -0.000002518 -0.000001406 41 1 -0.000002340 -0.000002244 -0.000001187 42 1 -0.000000197 0.000001058 0.000000376 43 1 0.000002424 0.000004166 0.000001911 44 1 0.000004025 0.000002356 0.000001380 45 1 0.000003164 0.000000105 0.000000444 46 1 -0.000005067 0.000001765 0.000000071 47 1 -0.000005020 0.000005047 0.000001337 48 1 -0.000004256 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007432 RMS 0.000002803 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 0.000000049 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.41D-11 DEPred=-1.57D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.85597280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000030 0.000004 NO Predicted change in Energy=-1.782573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103194 6.706985 2 9 0 -1.697886 11.030900 3.033330 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177292 8.315271 4.492399 5 7 0 1.079644 11.286679 4.980743 6 7 0 2.365490 11.070303 5.325306 7 7 0 2.158495 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015057 12.028580 10 6 0 2.968297 12.140103 4.843918 11 6 0 0.977177 12.448415 4.315643 12 6 0 0.046930 10.313799 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374853 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820743 4.525184 11.313061 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659760 10.934057 23 6 0 1.889811 5.153212 10.432551 24 6 0 2.181399 5.264912 9.070386 25 6 0 1.275729 5.875548 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627881 0.693660 29 6 0 0.424143 10.533366 0.153405 30 6 0 -0.604208 11.000372 0.960202 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029007 12.289443 4.959969 33 1 0 0.037368 12.824354 3.947022 34 1 0 0.991751 7.853975 5.328302 35 1 0 -2.085136 8.975123 4.125333 36 1 0 -2.727364 7.232227 8.982032 37 1 0 -1.127644 6.672370 10.482493 38 1 0 0.464429 5.577810 11.987986 39 1 0 3.110730 4.872434 8.683986 40 1 0 1.494948 5.956796 7.169188 41 1 0 1.937652 8.464622 2.381723 42 1 0 0.534644 10.864803 -0.868128 43 1 0 -1.328725 11.713614 0.596349 44 1 0 -0.907540 10.831515 5.209497 45 1 0 0.199184 9.921040 6.243318 46 1 0 -0.412159 6.452167 3.721669 47 1 0 -2.178106 6.518181 3.627615 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401840 5.619254 3.012852 0.000000 6 N 6.202057 4.665376 5.724460 3.113800 1.348681 7 N 7.487704 4.498608 5.767311 4.819141 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568287 13.214528 9.002491 10.430037 10 C 7.364445 5.126580 5.781930 4.237995 2.077032 11 C 6.296992 3.287801 5.641620 4.141759 1.342568 12 C 3.966857 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474286 4.990796 5.951789 18 C 2.538383 6.275037 8.760631 4.097416 5.467155 19 C 8.171580 11.458460 12.308119 7.974154 9.425895 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631977 10.857560 6.108093 7.267055 22 C 6.059614 9.846580 11.669334 6.984823 8.201150 23 C 6.749029 10.107782 11.256517 6.766957 8.246089 24 C 6.283989 9.205516 9.944319 5.592038 7.362114 25 C 4.971899 7.896519 8.988373 4.458809 6.311295 26 C 5.204128 2.363726 3.615442 2.349642 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929539 30 C 6.833868 2.344126 3.602732 4.781205 4.368304 31 C 5.531246 1.355772 4.055061 3.669369 3.334821 32 H 8.283953 6.171967 6.163858 4.913750 3.115238 33 H 6.208877 2.657521 5.894356 4.682808 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851438 37 H 4.410461 8.649392 11.383069 6.625185 7.512205 38 H 6.753028 10.705030 12.721821 8.011598 9.059312 39 H 7.106788 9.642583 9.787478 5.758534 7.679964 40 H 4.915186 7.283272 7.966891 3.581691 5.776627 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889338 43 H 7.269944 2.557587 4.499282 5.745264 5.020500 44 H 3.696818 2.323812 6.411252 3.345480 2.051439 45 H 3.624996 3.890333 6.706612 2.569223 2.057736 46 H 4.223775 4.805382 5.409630 2.567399 5.213755 47 H 3.538315 4.576944 6.401321 3.903342 5.931480 48 H 4.648430 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863073 0.000000 11 C 2.201369 1.318663 5.760549 11.720513 2.082952 12 C 2.440317 3.587320 3.289152 9.910046 3.468047 13 C 3.198275 4.419700 2.953873 9.960630 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889053 3.133090 10.287459 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463580 8.097477 2.300814 7.744381 7.716066 18 C 5.740944 7.617438 1.376349 6.843735 7.045208 19 C 8.882514 11.095708 6.465057 1.159414 9.992927 20 C 6.220585 8.289062 2.455743 5.377781 7.515914 21 C 7.229131 9.254637 3.729608 4.819514 8.482329 22 C 7.971928 10.079876 4.867801 3.501348 9.181068 23 C 7.830848 10.036746 5.070826 2.586423 9.011803 24 C 6.911011 9.155694 4.228669 3.501567 8.108668 25 C 6.047394 8.245409 2.849237 4.820622 7.316360 26 C 3.621225 4.165704 4.409946 11.310338 4.258511 27 C 4.000628 4.543400 5.167418 11.524357 4.469930 28 C 4.962914 4.962430 6.510107 12.848689 5.124474 29 C 5.550288 5.068307 7.178618 13.908600 5.572723 30 C 5.279975 4.722849 6.658383 13.739970 5.398614 31 C 4.366315 4.258633 5.336317 12.503011 4.761813 32 H 2.094531 2.144697 6.883075 10.891967 1.077440 33 H 3.224363 2.147002 6.088904 12.467753 3.140536 34 H 3.497418 5.417424 1.961285 8.143398 4.744708 35 H 5.063377 5.866715 3.314892 10.914406 6.005884 36 H 7.351165 8.954545 3.340556 7.705689 8.582062 37 H 7.624983 9.511947 4.075903 5.620153 8.858124 38 H 8.841539 10.899570 5.825722 3.483165 10.018520 39 H 7.088702 9.347355 4.861796 3.484090 8.221035 40 H 5.505062 7.690731 2.492032 5.631990 6.768377 41 H 3.954403 4.918968 4.919419 10.749335 4.542444 42 H 6.461646 5.754127 8.247092 14.916451 6.338496 43 H 6.035239 5.191585 7.413516 14.629784 6.057072 44 H 3.283771 3.899714 3.763614 10.633711 4.107086 45 H 2.618479 4.195364 2.695688 8.930849 3.814518 46 H 5.622648 7.074759 2.924633 9.531962 6.711150 47 H 6.651934 7.841406 3.442852 10.486372 7.718216 48 H 5.879847 6.795544 4.132810 11.228165 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326015 19 C 10.730340 8.835922 8.881150 8.881423 9.192132 20 C 7.544415 5.242676 5.249809 4.912714 5.438194 21 C 8.531362 6.309999 6.508872 6.131034 6.725130 22 C 9.485454 7.381139 7.567840 7.321310 7.829419 23 C 9.563966 7.548598 7.585016 7.508316 7.869328 24 C 8.698302 6.686730 6.541367 6.558238 6.809069 25 C 7.652508 5.486565 5.287177 5.200073 5.508872 26 C 3.289675 2.527683 1.516853 2.516192 3.004265 27 C 4.022772 3.635859 2.525835 3.555051 3.567980 28 C 4.603277 4.771020 3.793505 4.696191 4.572095 29 C 4.614920 5.106160 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118961 6.635838 7.563610 33 H 1.077243 2.824366 3.702419 4.709089 5.898184 34 H 4.704739 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584714 5.821973 4.936892 5.688608 37 H 8.707640 6.489542 6.815498 6.306820 7.009122 38 H 10.311788 8.253931 8.534809 8.253649 8.805286 39 H 9.001664 7.130941 6.869967 7.025350 7.144867 40 H 7.109988 4.979820 4.552370 4.566400 4.737601 41 H 4.531354 3.894747 2.722407 3.780366 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037384 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639222 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183692 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534339 7.363079 28 C 6.071577 8.466911 7.874890 11.877215 8.739279 29 C 6.522923 8.911650 8.507853 12.898833 9.517896 30 C 5.829170 8.135094 7.910536 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714700 32 H 7.059238 8.501420 7.732764 10.104721 8.038732 33 H 5.474123 7.182607 7.017601 11.440365 8.010747 34 H 2.470340 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268698 9.801420 6.920523 42 H 7.580116 9.971412 9.579861 13.921150 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044606 4.662546 4.599588 9.535377 5.744002 45 H 2.631776 3.929863 3.455210 7.854307 4.314529 46 H 2.745160 4.782389 4.140480 8.473143 5.014409 47 H 2.699092 4.526499 4.395809 9.382250 5.560885 48 H 3.427878 5.713613 5.374976 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618989 9.369390 8.139043 7.046759 28 C 10.083643 11.000473 10.732936 9.484247 8.412851 29 C 10.820405 11.833987 11.694233 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923647 10.050474 10.126484 9.084961 7.825987 32 H 8.966055 9.529737 9.243976 8.345850 7.705024 33 H 8.978189 10.028521 10.214698 9.380346 8.252595 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286432 9.087105 8.705375 7.418610 6.423749 42 H 11.894965 12.899886 12.734367 11.525825 10.396851 43 H 10.990512 12.148161 12.253518 11.212316 9.951651 44 H 6.707965 7.877695 8.206619 7.445474 6.197646 45 H 5.310507 6.356009 6.568110 5.796639 4.630872 46 H 6.362731 7.338469 7.212647 6.061756 4.842047 47 H 6.749219 7.894682 8.044765 7.085176 5.784595 48 H 7.780701 8.868335 8.852764 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138606 5.137610 5.712816 6.259546 6.255120 33 H 3.393940 4.307558 4.737210 4.448567 3.558037 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154263 10.513620 11.135771 10.472803 38 H 10.034504 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172768 9.469657 10.584645 10.536092 40 H 5.845611 6.097647 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611067 5.522614 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717550 0.000000 33 H 2.932060 4.152755 0.000000 34 H 4.416203 5.388318 5.246280 0.000000 35 H 2.804265 7.004575 4.399249 3.488746 0.000000 36 H 7.763671 9.348848 8.016668 5.250536 5.199776 37 H 9.098729 9.414925 9.050776 5.696815 6.828832 38 H 10.984095 10.351099 10.832908 7.057647 8.936629 39 H 9.377310 8.350063 9.752816 4.963897 8.038060 40 H 7.067236 7.169695 7.724652 2.690977 5.585012 41 H 3.358322 5.064620 5.006846 3.154354 4.414025 42 H 3.376736 6.943119 5.222336 6.904331 5.947166 43 H 2.129381 6.933834 3.785097 6.532442 4.530476 44 H 2.971969 5.153378 2.541279 3.533719 2.451191 45 H 4.130997 4.682292 3.705185 2.395449 3.255571 46 H 4.353284 7.438490 6.391997 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508571 48 H 3.199575 7.595245 5.774957 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844811 10.138262 7.348364 5.422638 42 H 10.993724 12.213775 13.900967 11.566659 9.466212 43 H 9.610343 11.099117 13.062652 11.485659 9.182390 44 H 5.522559 6.719481 8.685139 7.983058 5.777130 45 H 4.826484 5.503174 7.206609 6.318416 4.272174 46 H 5.800007 6.802142 8.358522 6.287360 3.970873 47 H 5.429671 6.936612 8.818338 7.499810 5.133148 48 H 6.718201 8.072402 9.857021 7.990541 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436927 6.187935 4.651637 4.331920 47 H 4.720206 6.816438 6.074746 4.766711 4.906410 48 H 3.315796 5.104009 4.705297 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498681519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100160457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3263. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3263. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005707 0.000002227 2 9 0.000002923 0.000004248 0.000002033 3 9 -0.000002773 -0.000002428 -0.000001250 4 8 -0.000001025 -0.000001356 -0.000000664 5 7 0.000004437 -0.000001481 0.000000434 6 7 0.000004467 -0.000003698 -0.000001068 7 7 0.000007698 -0.000003012 -0.000000168 8 7 -0.000001415 0.000001256 0.000000328 9 7 -0.000003576 -0.000007503 -0.000003297 10 6 0.000006246 -0.000004459 -0.000001139 11 6 0.000006646 -0.000001193 0.000000186 12 6 0.000003190 0.000000738 0.000000652 13 6 0.000000207 0.000000875 0.000000380 14 6 -0.000001094 0.000003195 0.000001054 15 6 -0.000004070 0.000003346 0.000000772 16 6 -0.000000988 0.000003224 0.000001093 17 6 -0.000000174 0.000004062 0.000001562 18 6 -0.000001166 0.000001680 0.000000548 19 6 -0.000003313 -0.000005878 -0.000002704 20 6 -0.000001642 -0.000000227 -0.000000319 21 6 -0.000000841 -0.000000039 -0.000000102 22 6 -0.000001398 -0.000001867 -0.000000855 23 6 -0.000002666 -0.000003991 -0.000001835 24 6 -0.000003448 -0.000004225 -0.000002086 25 6 -0.000002940 -0.000002353 -0.000001274 26 6 0.000000057 0.000000881 0.000000343 27 6 -0.000001330 -0.000000843 -0.000000446 28 6 -0.000001340 -0.000000699 -0.000000611 29 6 -0.000000099 0.000001005 0.000000448 30 6 0.000001362 0.000002711 0.000001299 31 6 0.000001534 0.000002582 0.000001148 32 1 0.000006550 -0.000006730 -0.000001773 33 1 0.000006835 0.000000910 0.000001143 34 1 -0.000001339 -0.000001194 -0.000000630 35 1 -0.000000095 0.000004769 0.000001826 36 1 0.000000133 0.000004865 0.000001878 37 1 0.000000164 0.000001584 0.000000624 38 1 -0.000000775 -0.000001701 -0.000000781 39 1 -0.000004443 -0.000005868 -0.000002803 40 1 -0.000003532 -0.000002539 -0.000001403 41 1 -0.000002271 -0.000002303 -0.000001126 42 1 -0.000000182 0.000001043 0.000000389 43 1 0.000002425 0.000004166 0.000001895 44 1 0.000004154 0.000002349 0.000001432 45 1 0.000003118 0.000000042 0.000000374 46 1 -0.000005072 0.000001776 0.000000066 47 1 -0.000005010 0.000005065 0.000001351 48 1 -0.000004253 0.000003509 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007698 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000053 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= 9.55D-12 DEPred=-1.78D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.44939400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93426 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00004 -0.00004 2.79721 D16 0.75027 -0.00000 0.00000 -0.00004 -0.00004 0.75024 D17 1.70803 -0.00000 0.00000 -0.00004 -0.00004 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00004 -0.00004 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00004 -0.00004 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.070158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103221 6.706998 2 9 0 -1.697905 11.030887 3.033307 3 9 0 2.321187 9.169572 -0.074193 4 8 0 1.177294 8.315301 4.492414 5 7 0 1.079630 11.286695 4.980751 6 7 0 2.365461 11.070333 5.325377 7 7 0 2.158510 13.025112 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015016 12.028552 10 6 0 2.968286 12.140120 4.843983 11 6 0 0.977190 12.448409 4.315607 12 6 0 0.046907 10.313821 5.240871 13 6 0 0.063476 9.133616 4.239533 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262541 7.089612 3.487110 16 6 0 -1.427919 7.895404 5.824344 17 6 0 -2.170523 7.374878 8.072314 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525152 11.313040 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209389 6.270671 10.078580 22 6 0 0.686352 5.659767 10.934053 23 6 0 1.889813 5.153192 10.432536 24 6 0 2.181387 5.264875 9.070366 25 6 0 1.275718 5.875522 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627873 0.693663 29 6 0 0.424140 10.533344 0.153395 30 6 0 -0.604219 11.000348 0.960183 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028991 12.289466 4.960078 33 1 0 0.037396 12.824333 3.946932 34 1 0 0.991750 7.854000 5.328315 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727348 7.232259 8.982047 37 1 0 -1.127612 6.672409 10.482502 38 1 0 0.464459 5.577830 11.987985 39 1 0 3.110706 4.872377 8.683958 40 1 0 1.494925 5.956758 7.169171 41 1 0 1.937661 8.464638 2.381740 42 1 0 0.534641 10.864771 -0.868141 43 1 0 -1.328742 11.713578 0.596320 44 1 0 -0.907561 10.831539 5.209470 45 1 0 0.199142 9.921069 6.243318 46 1 0 -0.412137 6.452177 3.721681 47 1 0 -2.178084 6.518170 3.627626 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382610 3.401864 5.619264 3.012837 0.000000 6 N 6.202013 4.665414 5.724527 3.113803 1.348681 7 N 7.487691 4.498648 5.767303 4.819110 2.185703 8 N 2.551100 5.225486 7.390683 2.793616 4.523583 9 N 9.328367 12.568307 13.214505 9.002488 10.430056 10 C 7.364410 5.126626 5.781985 4.237982 2.077032 11 C 6.296989 3.287825 5.641582 4.141724 1.342568 12 C 3.966837 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301197 17 C 1.711866 6.243505 9.474279 4.990787 5.951770 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458480 12.308097 7.974151 9.425912 20 C 3.975438 7.546972 9.488399 4.770951 6.242648 21 C 4.688189 8.631988 10.857543 6.108081 7.267044 22 C 6.059616 9.846594 11.669314 6.984812 8.201146 23 C 6.749029 10.107799 11.256497 6.766954 8.246103 24 C 6.283988 9.205535 9.944303 5.592043 7.362142 25 C 4.971898 7.896537 8.988360 4.458815 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929560 30 C 6.833866 2.344125 3.602732 4.781205 4.368330 31 C 5.531242 1.355772 4.055061 3.669369 3.334843 32 H 8.283909 6.172018 6.163945 4.913743 3.115238 33 H 6.208894 2.657524 5.894271 4.682765 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851416 37 H 4.410464 8.649398 11.383051 6.625167 7.512178 38 H 6.753030 10.705042 12.721799 8.011583 9.059299 39 H 7.106786 9.642606 9.787463 5.758546 7.680006 40 H 4.915182 7.283291 7.966882 3.581710 5.776667 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889361 43 H 7.269942 2.557587 4.499282 5.745263 5.020529 44 H 3.696815 2.323805 6.411244 3.345481 2.051440 45 H 3.624954 3.890328 6.706621 2.569228 2.057734 46 H 4.223790 4.805377 5.409617 2.567402 5.213750 47 H 3.538336 4.576942 6.401315 3.903345 5.931481 48 H 4.648442 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807042 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152124 10.863055 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289169 9.910079 3.468047 13 C 3.198291 4.419693 2.953877 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691024 6.889049 3.133078 10.287434 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463529 8.097463 2.300814 7.744381 7.716023 18 C 5.740909 7.617431 1.376349 6.843735 7.045178 19 C 8.882499 11.095713 6.465056 1.159414 9.992907 20 C 6.220554 8.289058 2.455743 5.377781 7.515885 21 C 7.229076 9.254620 3.729607 4.819514 8.482279 22 C 7.971881 10.079863 4.867800 3.501349 9.181021 23 C 7.830828 10.036748 5.070825 2.586423 9.011780 24 C 6.911018 9.155710 4.228668 3.501567 8.108669 25 C 6.047398 8.245422 2.849236 4.820622 7.316360 26 C 3.621270 4.165707 4.409947 11.310340 4.258546 27 C 4.000682 4.543390 5.167413 11.524346 4.469969 28 C 4.962981 4.962432 6.510102 12.848676 5.124532 29 C 5.550359 5.068330 7.178615 13.908593 5.572793 30 C 5.280039 4.722886 6.658384 13.739975 5.398683 31 C 4.366368 4.258662 5.336321 12.503020 4.761866 32 H 2.094531 2.144697 6.883055 10.891927 1.077440 33 H 3.224362 2.147002 6.088923 12.467799 3.140536 34 H 3.497412 5.417402 1.961282 8.143397 4.744692 35 H 5.063387 5.866729 3.314893 10.914407 6.005899 36 H 7.351105 8.954529 3.340556 7.705690 8.582011 37 H 7.624909 9.511918 4.075902 5.620154 8.858055 38 H 8.841479 10.899550 5.825721 3.483166 10.018462 39 H 7.088732 9.347383 4.861795 3.484089 8.221058 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954448 4.918941 4.919411 10.749316 4.542466 42 H 6.461720 5.754154 8.247089 14.916443 6.338573 43 H 6.035302 5.191634 7.413519 14.629794 6.057147 44 H 3.283768 3.899720 3.763646 10.633761 4.107086 45 H 2.618466 4.195366 2.695703 8.930894 3.814510 46 H 5.622656 7.074742 2.924620 9.531931 6.711149 47 H 6.651943 7.841407 3.442836 10.486337 7.718223 48 H 5.879876 6.795544 4.132801 11.228141 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644507 4.772223 3.903889 4.682937 18 C 6.703047 4.263527 4.238387 3.656512 4.326009 19 C 10.730366 8.835954 8.881157 8.881419 9.192108 20 C 7.544429 5.242694 5.249812 4.912712 5.438182 21 C 8.531369 6.310006 6.508868 6.131032 6.725122 22 C 9.485466 7.381154 7.567839 7.321308 7.829406 23 C 9.563989 7.548627 7.585022 7.508312 7.869307 24 C 8.698332 6.686770 6.541379 6.558234 6.809042 25 C 7.652535 5.486602 5.287189 5.200070 5.508847 26 C 3.289654 2.527684 1.516853 2.516191 3.004261 27 C 4.022737 3.635860 2.525835 3.555049 3.567975 28 C 4.603247 4.771023 3.793505 4.696188 4.572088 29 C 4.614905 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118973 6.635845 7.563625 33 H 1.077243 2.824365 3.702390 4.709082 5.898160 34 H 4.704719 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918805 5.584703 5.821966 4.936893 5.688615 37 H 8.707638 6.489536 6.815489 6.306818 7.009121 38 H 10.311796 8.253939 8.534805 8.253647 8.805276 39 H 9.001702 7.130991 6.869984 7.025346 7.144834 40 H 7.110022 4.979869 4.552389 4.566395 4.737568 41 H 4.531310 3.894747 2.722406 3.780364 3.654289 42 H 5.438291 6.153167 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272441 1.087349 2.157229 2.846462 4.213115 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258218 6.734810 27 C 4.828116 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874883 11.877202 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059221 8.501362 7.732720 10.104680 8.038686 33 H 5.474136 7.182635 7.017629 11.440409 8.010780 34 H 2.470335 4.214150 3.203505 7.088257 3.802756 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102632 6.268688 9.801402 6.920510 42 H 7.580114 9.971409 9.579857 13.921142 10.586346 43 H 6.474606 8.684664 8.601622 13.555065 9.809004 44 H 3.044623 4.662559 4.599617 9.535426 5.744039 45 H 2.631764 3.929838 3.455212 7.854349 4.314549 46 H 2.745160 4.782395 4.140474 8.473114 5.014394 47 H 2.699091 4.526506 4.395800 9.382217 5.560866 48 H 3.427878 5.713617 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618976 9.369380 8.139038 7.046755 28 C 10.083631 11.000460 10.732925 9.484239 8.412844 29 C 10.820399 11.833980 11.694228 10.505096 9.356407 30 C 10.279635 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126491 9.084972 7.825996 32 H 8.965981 9.529665 9.243932 8.345836 7.705011 33 H 8.978223 10.028560 10.214740 9.380388 8.252633 34 H 5.149241 6.027622 5.844138 4.703377 3.517871 35 H 6.802475 8.064208 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705359 7.418598 6.423739 42 H 11.894958 12.899879 12.734360 11.525820 10.396847 43 H 10.990516 12.148167 12.253526 11.212325 9.951659 44 H 6.707995 7.877731 8.206665 7.445527 6.197695 45 H 5.310512 6.356026 6.568148 5.796692 4.630921 46 H 6.362720 7.338453 7.212621 6.061722 4.842017 47 H 6.749209 7.894665 8.044735 7.085136 5.784559 48 H 7.780694 8.868323 8.852745 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138653 5.137669 5.712900 6.259642 6.255207 33 H 3.393886 4.307485 4.737131 4.448497 3.557986 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256589 9.528854 9.938517 9.113532 37 H 8.326253 9.154248 10.513606 11.135762 10.472801 38 H 10.034498 10.646434 12.028826 12.830287 12.335242 39 H 8.101029 8.172766 9.469650 10.584644 10.536100 40 H 5.845621 6.097648 7.445851 8.444693 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485248 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717614 0.000000 33 H 2.932020 4.152755 0.000000 34 H 4.416203 5.388302 5.246258 0.000000 35 H 2.804265 7.004592 4.399255 3.488744 0.000000 36 H 7.763670 9.348780 8.016700 5.250525 5.199778 37 H 9.098727 9.414831 9.050806 5.696797 6.828835 38 H 10.984097 10.351011 10.832946 7.057634 8.936632 39 H 9.377323 8.350075 9.752859 4.963909 8.038060 40 H 7.067248 7.169712 7.724688 2.690997 5.585010 41 H 3.358322 5.064662 5.006773 3.154350 4.414026 42 H 3.376736 6.943225 5.222266 6.904329 5.947166 43 H 2.129381 6.933926 3.785064 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451194 45 H 4.130997 4.682281 3.705198 2.395461 3.255556 46 H 4.353276 7.438494 6.391963 2.552896 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199567 7.595278 5.774921 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844791 10.138240 7.348355 5.422635 42 H 10.993722 12.213766 13.900959 11.566655 9.466210 43 H 9.610345 11.099119 13.062657 11.485670 9.182399 44 H 5.522570 6.719498 8.685170 7.983117 5.777185 45 H 4.826456 5.503158 7.206617 6.318483 4.272238 46 H 5.800015 6.802140 8.358509 6.287319 3.970833 47 H 5.429681 6.936614 8.818326 7.499762 5.133101 48 H 6.718207 8.072401 9.857012 7.990511 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436913 6.187923 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705284 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494501067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095980129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000022 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000099 0.000005701 0.000002203 2 9 0.000002882 0.000004359 0.000001991 3 9 -0.000002736 -0.000002433 -0.000001300 4 8 -0.000001133 -0.000001323 -0.000000629 5 7 0.000005120 -0.000001041 -0.000000283 6 7 0.000004761 -0.000003754 -0.000000678 7 7 0.000007142 -0.000003173 -0.000000423 8 7 -0.000001517 0.000001285 0.000000300 9 7 -0.000003723 -0.000007427 -0.000003361 10 6 0.000006246 -0.000005020 -0.000000992 11 6 0.000006212 -0.000000655 0.000000677 12 6 0.000003112 0.000000413 0.000000558 13 6 0.000000314 0.000000673 0.000000275 14 6 -0.000001185 0.000003170 0.000001132 15 6 -0.000004047 0.000003448 0.000000869 16 6 -0.000000808 0.000003124 0.000001142 17 6 -0.000000345 0.000004023 0.000001496 18 6 -0.000001023 0.000001755 0.000000511 19 6 -0.000003087 -0.000005955 -0.000002620 20 6 -0.000001619 -0.000000251 -0.000000259 21 6 -0.000000895 -0.000000022 -0.000000139 22 6 -0.000001386 -0.000001885 -0.000000932 23 6 -0.000002706 -0.000003985 -0.000001907 24 6 -0.000003444 -0.000004221 -0.000002025 25 6 -0.000002908 -0.000002365 -0.000001257 26 6 0.000000255 0.000000835 0.000000354 27 6 -0.000001221 -0.000000880 -0.000000528 28 6 -0.000001385 -0.000000799 -0.000000283 29 6 -0.000000046 0.000001049 0.000000320 30 6 0.000001370 0.000002781 0.000001152 31 6 0.000001356 0.000002671 0.000001237 32 1 0.000006663 -0.000006702 -0.000001812 33 1 0.000006907 0.000000866 0.000001214 34 1 -0.000001322 -0.000001176 -0.000000609 35 1 -0.000000144 0.000004775 0.000001832 36 1 0.000000120 0.000004875 0.000001916 37 1 0.000000163 0.000001568 0.000000633 38 1 -0.000000795 -0.000001710 -0.000000723 39 1 -0.000004451 -0.000005842 -0.000002798 40 1 -0.000003516 -0.000002518 -0.000001405 41 1 -0.000002345 -0.000002239 -0.000001192 42 1 -0.000000198 0.000001059 0.000000375 43 1 0.000002423 0.000004166 0.000001912 44 1 0.000004016 0.000002354 0.000001375 45 1 0.000003168 0.000000110 0.000000449 46 1 -0.000005068 0.000001764 0.000000071 47 1 -0.000005020 0.000005045 0.000001336 48 1 -0.000004257 0.000003510 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002803 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 0.000000057 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -6.82D-12 DEPred=-2.07D-11 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.12543625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.388961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103192 6.706984 2 9 0 -1.697885 11.030901 3.033332 3 9 0 2.321176 9.169578 -0.074205 4 8 0 1.177292 8.315269 4.492397 5 7 0 1.079645 11.286677 4.980742 6 7 0 2.365492 11.070301 5.325301 7 7 0 2.158493 13.025119 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015060 12.028582 10 6 0 2.968297 12.140102 4.843913 11 6 0 0.977175 12.448416 4.315646 12 6 0 0.046932 10.313797 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319282 4.395899 15 6 0 -1.262557 7.089614 3.487101 16 6 0 -1.427920 7.895395 5.824339 17 6 0 -2.170536 7.374851 8.072302 18 6 0 -0.877214 7.027832 7.795477 19 6 0 2.820743 4.525186 11.313063 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209409 6.270653 10.078578 22 6 0 0.686333 5.659760 10.934058 23 6 0 1.889810 5.153214 10.432552 24 6 0 2.181399 5.264913 9.070387 25 6 0 1.275729 5.875548 8.223221 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627882 0.693659 29 6 0 0.424144 10.533368 0.153406 30 6 0 -0.604207 11.000374 0.960203 31 6 0 -0.697874 10.542429 2.259063 32 1 0 4.029008 12.289441 4.959961 33 1 0 0.037365 12.824356 3.947029 34 1 0 0.991751 7.853973 5.328301 35 1 0 -2.085136 8.975123 4.125333 36 1 0 -2.727365 7.232225 8.982031 37 1 0 -1.127645 6.672369 10.482492 38 1 0 0.464428 5.577810 11.987986 39 1 0 3.110731 4.872436 8.683988 40 1 0 1.494948 5.956796 7.169189 41 1 0 1.937652 8.464621 2.381721 42 1 0 0.534644 10.864806 -0.868127 43 1 0 -1.328723 11.713617 0.596352 44 1 0 -0.907538 10.831513 5.209499 45 1 0 0.199187 9.921038 6.243318 46 1 0 -0.412161 6.452166 3.721669 47 1 0 -2.178107 6.518182 3.627614 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382634 3.401838 5.619253 3.012853 0.000000 6 N 6.202060 4.665373 5.724454 3.113800 1.348681 7 N 7.487704 4.498605 5.767312 4.819144 2.185702 8 N 2.551100 5.225476 7.390692 2.793617 4.523578 9 N 9.328367 12.568285 13.214530 9.002492 10.430036 10 C 7.364447 5.126576 5.781926 4.237996 2.077032 11 C 6.296991 3.287799 5.641623 4.141762 1.342568 12 C 3.966858 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752962 3.991135 5.463725 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243502 9.474286 4.990797 5.951790 18 C 2.538383 6.275037 8.760632 4.097417 5.467156 19 C 8.171580 11.458459 12.308120 7.974154 9.425894 20 C 3.975438 7.546958 9.488414 4.770956 6.242645 21 C 4.688187 8.631976 10.857561 6.108094 7.267055 22 C 6.059614 9.846579 11.669335 6.984823 8.201149 23 C 6.749029 10.107780 11.256519 6.766957 8.246088 24 C 6.283989 9.205514 9.944321 5.592038 7.362112 25 C 4.971899 7.896518 8.988375 4.458809 6.311294 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602974 29 C 7.740953 3.611719 2.347437 4.930927 4.929537 30 C 6.833868 2.344126 3.602732 4.781205 4.368302 31 C 5.531246 1.355772 4.055061 3.669369 3.334819 32 H 8.283956 6.171962 6.163851 4.913750 3.115238 33 H 6.208874 2.657520 5.894363 4.682812 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132797 10.547821 6.047821 6.851439 37 H 4.410461 8.649391 11.383070 6.625186 7.512205 38 H 6.753028 10.705028 12.721823 8.011598 9.059311 39 H 7.106788 9.642582 9.787480 5.758534 7.679963 40 H 4.915186 7.283271 7.966893 3.581691 5.776626 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889336 43 H 7.269943 2.557587 4.499282 5.745264 5.020498 44 H 3.696817 2.323813 6.411252 3.345480 2.051439 45 H 3.624999 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409632 2.567399 5.213756 47 H 3.538314 4.576944 6.401321 3.903342 5.931480 48 H 4.648429 3.724845 4.678734 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688093 0.000000 9 N 9.807056 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152138 10.863075 0.000000 11 C 2.201369 1.318663 5.760548 11.720511 2.082952 12 C 2.440317 3.587320 3.289151 9.910043 3.468047 13 C 3.198274 4.419701 2.953873 9.960629 4.224013 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691009 6.889053 3.133090 10.287461 6.726700 16 C 4.971825 6.463479 1.301537 8.865644 6.189144 17 C 6.463584 8.097477 2.300814 7.744381 7.716069 18 C 5.740946 7.617439 1.376349 6.843735 7.045210 19 C 8.882516 11.095707 6.465057 1.159414 9.992929 20 C 6.220588 8.289062 2.455744 5.377781 7.515916 21 C 7.229134 9.254637 3.729608 4.819514 8.482332 22 C 7.971931 10.079876 4.867801 3.501348 9.181070 23 C 7.830850 10.036746 5.070826 2.586423 9.011805 24 C 6.911012 9.155694 4.228669 3.501567 8.108669 25 C 6.047395 8.245409 2.849237 4.820622 7.316362 26 C 3.621221 4.165704 4.409946 11.310338 4.258508 27 C 4.000623 4.543401 5.167418 11.524358 4.469926 28 C 4.962908 4.962430 6.510107 12.848690 5.124470 29 C 5.550282 5.068306 7.178618 13.908600 5.572717 30 C 5.279970 4.722846 6.658383 13.739970 5.398608 31 C 4.366311 4.258631 5.336317 12.503010 4.761808 32 H 2.094531 2.144697 6.883077 10.891971 1.077440 33 H 3.224363 2.147002 6.088902 12.467749 3.140536 34 H 3.497419 5.417426 1.961285 8.143398 4.744710 35 H 5.063376 5.866714 3.314892 10.914406 6.005883 36 H 7.351170 8.954546 3.340556 7.705689 8.582065 37 H 7.624988 9.511947 4.075903 5.620153 8.858127 38 H 8.841543 10.899570 5.825722 3.483165 10.018524 39 H 7.088702 9.347355 4.861796 3.484091 8.221036 40 H 5.505061 7.690731 2.492032 5.631990 6.768378 41 H 3.954400 4.918970 4.919420 10.749337 4.542442 42 H 6.461639 5.754125 8.247093 14.916452 6.338490 43 H 6.035233 5.191581 7.413516 14.629784 6.057066 44 H 3.283772 3.899713 3.763612 10.633707 4.107086 45 H 2.618480 4.195364 2.695687 8.930846 3.814519 46 H 5.622647 7.074760 2.924634 9.531964 6.711151 47 H 6.651934 7.841406 3.442853 10.486375 7.718215 48 H 5.879845 6.795544 4.132811 11.228167 6.761065 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054190 4.644516 4.772229 3.903888 4.682932 18 C 6.703037 4.263518 4.238387 3.656513 4.326015 19 C 10.730338 8.835920 8.881150 8.881423 9.192133 20 C 7.544414 5.242674 5.249809 4.912714 5.438195 21 C 8.531361 6.309997 6.508871 6.131034 6.725131 22 C 9.485452 7.381137 7.567840 7.321310 7.829420 23 C 9.563964 7.548596 7.585015 7.508316 7.869330 24 C 8.698300 6.686727 6.541367 6.558238 6.809071 25 C 7.652507 5.486562 5.287176 5.200074 5.508874 26 C 3.289676 2.527683 1.516852 2.516192 3.004265 27 C 4.022775 3.635859 2.525835 3.555051 3.567980 28 C 4.603280 4.771020 3.793505 4.696191 4.572096 29 C 4.614921 5.106160 4.334264 5.072576 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702421 4.709089 5.898186 34 H 4.704741 2.636486 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584714 5.821973 4.936892 5.688608 37 H 8.707639 6.489541 6.815498 6.306820 7.009122 38 H 10.311786 8.253929 8.534809 8.253649 8.805287 39 H 9.001663 7.130938 6.869966 7.025350 7.144869 40 H 7.109987 4.979818 4.552370 4.566400 4.737603 41 H 4.531358 3.894746 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037385 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213121 46 H 6.183694 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828120 7.187916 6.530281 10.534340 7.363080 28 C 6.071577 8.466911 7.874890 11.877216 8.739280 29 C 6.522924 8.911650 8.507853 12.898833 9.517896 30 C 5.829170 8.135094 7.910536 12.682273 9.047104 31 C 4.500106 6.782037 6.560215 11.426408 7.714700 32 H 7.059239 8.501424 7.732768 10.104725 8.038735 33 H 5.474122 7.182604 7.017599 11.440361 8.010744 34 H 2.470340 4.214161 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825385 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268699 9.801422 6.920524 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601618 13.555055 9.808998 44 H 3.044605 4.662544 4.599586 9.535373 5.743999 45 H 2.631777 3.929864 3.455209 7.854303 4.314527 46 H 2.745159 4.782388 4.140481 8.473145 5.014410 47 H 2.699092 4.526499 4.395810 9.382253 5.560886 48 H 3.427878 5.713613 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618989 9.369391 8.139044 7.046760 28 C 10.083643 11.000474 10.732937 9.484248 8.412852 29 C 10.820405 11.833987 11.694233 10.505100 9.356410 30 C 10.279634 11.387072 11.407664 10.316501 9.085672 31 C 8.923647 10.050473 10.126483 9.084961 7.825987 32 H 8.966060 9.529742 9.243980 8.345853 7.705027 33 H 8.978185 10.028517 10.214694 9.380344 8.252593 34 H 5.149254 6.027632 5.844141 4.703371 3.517864 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087106 8.705377 7.418611 6.423750 42 H 11.894965 12.899887 12.734367 11.525826 10.396851 43 H 10.990511 12.148160 12.253517 11.212315 9.951651 44 H 6.707962 7.877691 8.206615 7.445470 6.197642 45 H 5.310506 6.356007 6.568107 5.796635 4.630868 46 H 6.362731 7.338471 7.212649 6.061758 4.842049 47 H 6.749220 7.894683 8.044767 7.085178 5.784598 48 H 7.780701 8.868336 8.852766 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138602 5.137605 5.712810 6.259538 6.255113 33 H 3.393944 4.307564 4.737217 4.448573 3.558041 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154263 10.513620 11.135771 10.472803 38 H 10.034504 10.646449 12.028842 12.830295 12.335241 39 H 8.101020 8.172769 9.469658 10.584646 10.536092 40 H 5.845611 6.097648 7.445854 8.444693 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176235 5.237017 4.263454 45 H 3.443755 4.433333 5.668846 6.124752 5.451763 46 H 3.360048 3.611736 4.716627 5.485263 5.324356 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717544 0.000000 33 H 2.932064 4.152755 0.000000 34 H 4.416203 5.388319 5.246282 0.000000 35 H 2.804265 7.004574 4.399249 3.488746 0.000000 36 H 7.763670 9.348853 8.016664 5.250537 5.199776 37 H 9.098728 9.414931 9.050772 5.696816 6.828832 38 H 10.984094 10.351104 10.832903 7.057647 8.936629 39 H 9.377310 8.350064 9.752814 4.963896 8.038060 40 H 7.067236 7.169696 7.724651 2.690976 5.585012 41 H 3.358322 5.064617 5.006852 3.154355 4.414025 42 H 3.376736 6.943110 5.222342 6.904331 5.947166 43 H 2.129381 6.933826 3.785100 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255572 46 H 4.353285 7.438490 6.392000 2.552900 3.054031 47 H 4.500954 8.579677 6.691649 3.837275 2.508571 48 H 3.199576 7.595243 5.774960 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844812 10.138264 7.348365 5.422639 42 H 10.993724 12.213775 13.900968 11.566660 9.466213 43 H 9.610343 11.099116 13.062651 11.485659 9.182390 44 H 5.522558 6.719478 8.685135 7.983054 5.777126 45 H 4.826486 5.503174 7.206607 6.318412 4.272171 46 H 5.800007 6.802143 8.358523 6.287362 3.970875 47 H 5.429671 6.936613 8.818340 7.499813 5.133151 48 H 6.718201 8.072402 9.857022 7.990543 5.625148 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246482 4.715573 0.000000 45 H 4.478319 7.181636 6.118503 1.767085 0.000000 46 H 3.371506 6.436929 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074747 4.766711 4.906411 48 H 3.315796 5.104010 4.705298 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499113647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100592574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000024 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000127 0.000005707 0.000002232 2 9 0.000002924 0.000004239 0.000002038 3 9 -0.000002778 -0.000002427 -0.000001244 4 8 -0.000001012 -0.000001360 -0.000000671 5 7 0.000004388 -0.000001518 0.000000483 6 7 0.000004444 -0.000003688 -0.000001088 7 7 0.000007746 -0.000003004 -0.000000154 8 7 -0.000001404 0.000001258 0.000000325 9 7 -0.000003566 -0.000007509 -0.000003293 10 6 0.000006245 -0.000004417 -0.000001153 11 6 0.000006675 -0.000001231 0.000000155 12 6 0.000003198 0.000000764 0.000000659 13 6 0.000000189 0.000000885 0.000000391 14 6 -0.000001086 0.000003197 0.000001045 15 6 -0.000004072 0.000003338 0.000000763 16 6 -0.000000997 0.000003232 0.000001091 17 6 -0.000000167 0.000004068 0.000001569 18 6 -0.000001178 0.000001673 0.000000548 19 6 -0.000003332 -0.000005870 -0.000002713 20 6 -0.000001642 -0.000000228 -0.000000324 21 6 -0.000000839 -0.000000040 -0.000000098 22 6 -0.000001395 -0.000001869 -0.000000849 23 6 -0.000002660 -0.000003993 -0.000001830 24 6 -0.000003447 -0.000004226 -0.000002084 25 6 -0.000002943 -0.000002350 -0.000001276 26 6 0.000000047 0.000000878 0.000000346 27 6 -0.000001336 -0.000000841 -0.000000443 28 6 -0.000001336 -0.000000692 -0.000000638 29 6 -0.000000101 0.000000999 0.000000460 30 6 0.000001361 0.000002707 0.000001306 31 6 0.000001543 0.000002580 0.000001141 32 1 0.000006540 -0.000006733 -0.000001770 33 1 0.000006828 0.000000916 0.000001137 34 1 -0.000001343 -0.000001195 -0.000000631 35 1 -0.000000091 0.000004769 0.000001825 36 1 0.000000134 0.000004864 0.000001874 37 1 0.000000164 0.000001583 0.000000623 38 1 -0.000000774 -0.000001701 -0.000000786 39 1 -0.000004443 -0.000005869 -0.000002803 40 1 -0.000003533 -0.000002540 -0.000001403 41 1 -0.000002265 -0.000002308 -0.000001121 42 1 -0.000000181 0.000001041 0.000000391 43 1 0.000002426 0.000004166 0.000001894 44 1 0.000004164 0.000002351 0.000001437 45 1 0.000003114 0.000000037 0.000000369 46 1 -0.000005072 0.000001777 0.000000066 47 1 -0.000005010 0.000005067 0.000001352 48 1 -0.000004252 0.000003510 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000061 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= 3.64D-12 DEPred=-2.39D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.97707783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.801995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103223 6.706999 2 9 0 -1.697907 11.030886 3.033305 3 9 0 2.321188 9.169571 -0.074192 4 8 0 1.177294 8.315304 4.492416 5 7 0 1.079629 11.286696 4.980751 6 7 0 2.365458 11.070336 5.325384 7 7 0 2.158513 13.025111 4.211845 8 7 0 -0.480522 7.326305 6.511776 9 7 0 3.577081 4.015013 12.028549 10 6 0 2.968286 12.140121 4.843989 11 6 0 0.977191 12.448408 4.315603 12 6 0 0.046905 10.313823 5.240870 13 6 0 0.063475 9.133617 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262540 7.089613 3.487111 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170523 7.374880 8.072315 18 6 0 -0.877207 7.027844 7.795481 19 6 0 2.820745 4.525150 11.313038 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209388 6.270672 10.078580 22 6 0 0.686353 5.659767 10.934053 23 6 0 1.889813 5.153191 10.432535 24 6 0 2.181386 5.264874 9.070365 25 6 0 1.275718 5.875521 8.223207 26 6 0 0.192781 9.629641 2.811920 27 6 0 1.221352 9.171552 1.995047 28 6 0 1.317745 9.627872 0.693663 29 6 0 0.424139 10.533341 0.153394 30 6 0 -0.604220 11.000345 0.960181 31 6 0 -0.697888 10.542415 2.259046 32 1 0 4.028990 12.289468 4.960088 33 1 0 0.037399 12.824331 3.946923 34 1 0 0.991749 7.854002 5.328316 35 1 0 -2.085141 8.975118 4.125329 36 1 0 -2.727347 7.232262 8.982048 37 1 0 -1.127610 6.672410 10.482503 38 1 0 0.464461 5.577829 11.987985 39 1 0 3.110705 4.872374 8.683956 40 1 0 1.494924 5.956756 7.169170 41 1 0 1.937661 8.464639 2.381742 42 1 0 0.534640 10.864767 -0.868142 43 1 0 -1.328743 11.713575 0.596318 44 1 0 -0.907563 10.831542 5.209467 45 1 0 0.199138 9.921072 6.243317 46 1 0 -0.412136 6.452178 3.721682 47 1 0 -2.178082 6.518170 3.627627 48 1 0 -1.197704 7.387438 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382608 3.401866 5.619265 3.012836 0.000000 6 N 6.202009 4.665417 5.724533 3.113803 1.348681 7 N 7.487690 4.498652 5.767302 4.819107 2.185703 8 N 2.551100 5.225487 7.390682 2.793616 4.523583 9 N 9.328367 12.568309 13.214502 9.002488 10.430058 10 C 7.364407 5.126630 5.781990 4.237981 2.077032 11 C 6.296990 3.287828 5.641578 4.141721 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991130 5.463717 2.909596 5.033113 16 C 1.731159 4.206428 7.104367 2.955923 4.301197 17 C 1.711866 6.243506 9.474278 4.990787 5.951769 18 C 2.538383 6.275047 8.760620 4.097410 5.467150 19 C 8.171580 11.458482 12.308095 7.974151 9.425914 20 C 3.975438 7.546974 9.488398 4.770950 6.242648 21 C 4.688189 8.631989 10.857541 6.108080 7.267043 22 C 6.059616 9.846595 11.669312 6.984811 8.201146 23 C 6.749029 10.107801 11.256495 6.766953 8.246104 24 C 6.283988 9.205537 9.944301 5.592043 7.362143 25 C 4.971897 7.896538 8.988358 4.458815 6.311322 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640445 3.661742 28 C 7.503064 4.066513 1.344075 4.021577 4.602991 29 C 7.740951 3.611719 2.347437 4.930927 4.929563 30 C 6.833866 2.344125 3.602732 4.781205 4.368332 31 C 5.531242 1.355772 4.055061 3.669369 3.334846 32 H 8.283905 6.172023 6.163953 4.913742 3.115238 33 H 6.208897 2.657524 5.894263 4.682761 2.125879 34 H 4.138687 4.753306 5.717098 0.972602 3.451364 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132801 10.547813 6.047810 6.851414 37 H 4.410464 8.649399 11.383050 6.625166 7.512177 38 H 6.753030 10.705043 12.721798 8.011582 9.059300 39 H 7.106786 9.642608 9.787461 5.758546 7.680008 40 H 4.915182 7.283292 7.966880 3.581710 5.776669 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889363 43 H 7.269942 2.557587 4.499282 5.745263 5.020532 44 H 3.696815 2.323804 6.411243 3.345481 2.051440 45 H 3.624951 3.890328 6.706622 2.569229 2.057734 46 H 4.223791 4.805376 5.409616 2.567402 5.213749 47 H 3.538338 4.576942 6.401314 3.903345 5.931481 48 H 4.648442 3.724835 4.678730 3.271879 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850247 6.688093 0.000000 9 N 9.807040 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152123 10.863053 0.000000 11 C 2.201368 1.318663 5.760559 11.720542 2.082952 12 C 2.440317 3.587320 3.289171 9.910083 3.468047 13 C 3.198293 4.419692 2.953878 9.960637 4.224021 14 C 4.643568 5.818266 2.463257 10.008172 5.715093 15 C 5.691026 6.889048 3.133077 10.287432 6.726711 16 C 4.971806 6.463477 1.301537 8.865643 6.189130 17 C 6.463524 8.097462 2.300814 7.744381 7.716020 18 C 5.740906 7.617431 1.376349 6.843735 7.045175 19 C 8.882497 11.095713 6.465056 1.159414 9.992905 20 C 6.220551 8.289057 2.455743 5.377781 7.515882 21 C 7.229072 9.254620 3.729607 4.819514 8.482275 22 C 7.971877 10.079863 4.867800 3.501349 9.181018 23 C 7.830826 10.036748 5.070825 2.586423 9.011778 24 C 6.911017 9.155710 4.228668 3.501567 8.108668 25 C 6.047397 8.245422 2.849236 4.820622 7.316359 26 C 3.621275 4.165707 4.409947 11.310340 4.258550 27 C 4.000688 4.543389 5.167413 11.524345 4.469972 28 C 4.962987 4.962432 6.510101 12.848674 5.124538 29 C 5.550366 5.068332 7.178615 13.908593 5.572800 30 C 5.280046 4.722890 6.658384 13.739975 5.398690 31 C 4.366373 4.258665 5.336321 12.503020 4.761871 32 H 2.094531 2.144697 6.883053 10.891922 1.077440 33 H 3.224362 2.147002 6.088925 12.467803 3.140536 34 H 3.497412 5.417399 1.961281 8.143396 4.744690 35 H 5.063388 5.866731 3.314893 10.914407 6.005900 36 H 7.351100 8.954528 3.340556 7.705690 8.582007 37 H 7.624903 9.511917 4.075902 5.620154 8.858051 38 H 8.841474 10.899549 5.825721 3.483166 10.018457 39 H 7.088733 9.347384 4.861795 3.484089 8.221057 40 H 5.505095 7.690758 2.492031 5.631990 6.768402 41 H 3.954452 4.918939 4.919410 10.749314 4.542468 42 H 6.461727 5.754157 8.247088 14.916442 6.338581 43 H 6.035308 5.191639 7.413519 14.629795 6.057154 44 H 3.283767 3.899720 3.763650 10.633766 4.107086 45 H 2.618464 4.195366 2.695704 8.930898 3.814509 46 H 5.622657 7.074740 2.924619 9.531928 6.711149 47 H 6.651944 7.841407 3.442834 10.486333 7.718224 48 H 5.879878 6.795544 4.132801 11.228139 6.761092 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439259 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866812 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054195 4.644507 4.772223 3.903889 4.682938 18 C 6.703048 4.263528 4.238387 3.656512 4.326009 19 C 10.730368 8.835957 8.881158 8.881419 9.192106 20 C 7.544431 5.242696 5.249813 4.912711 5.438180 21 C 8.531371 6.310007 6.508869 6.131032 6.725122 22 C 9.485468 7.381156 7.567840 7.321308 7.829405 23 C 9.563991 7.548630 7.585022 7.508312 7.869306 24 C 8.698333 6.686773 6.541380 6.558234 6.809040 25 C 7.652537 5.486605 5.287189 5.200069 5.508845 26 C 3.289652 2.527684 1.516853 2.516191 3.004261 27 C 4.022733 3.635860 2.525835 3.555049 3.567975 28 C 4.603244 4.771023 3.793505 4.696188 4.572087 29 C 4.614903 5.106164 4.334264 5.072572 5.081124 30 C 3.982035 4.384014 3.832055 4.406798 4.702402 31 C 3.266209 3.081922 2.546903 3.134061 3.707940 32 H 3.123155 4.454101 5.118974 6.635846 7.563626 33 H 1.077243 2.824365 3.702387 4.709081 5.898158 34 H 4.704717 2.636493 1.919519 2.479499 3.009343 35 H 4.634418 2.753576 2.157479 1.089607 2.153863 36 H 7.918806 5.584703 5.821966 4.936893 5.688615 37 H 8.707640 6.489536 6.815489 6.306818 7.009121 38 H 10.311798 8.253941 8.534806 8.253647 8.805275 39 H 9.001704 7.130994 6.869985 7.025345 7.144831 40 H 7.110023 4.979872 4.552390 4.566395 4.737566 41 H 4.531306 3.894747 2.722406 3.780364 3.654289 42 H 5.438289 6.153167 5.413616 6.115858 6.037373 43 H 4.437387 5.042180 4.676268 5.095392 5.453631 44 H 2.639233 1.086291 2.183262 2.663874 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183668 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686161 3.498510 2.163458 1.088352 48 H 5.818373 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828116 7.187908 6.530273 10.534328 7.363071 28 C 6.071573 8.466905 7.874883 11.877201 8.739270 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910538 12.682278 9.047107 31 C 4.500106 6.782037 6.560219 11.426417 7.714706 32 H 7.059219 8.501357 7.732716 10.104675 8.038681 33 H 5.474137 7.182638 7.017632 11.440414 8.010784 34 H 2.470334 4.214149 3.203504 7.088256 3.802755 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801401 6.920509 42 H 7.580114 9.971409 9.579857 13.921141 10.586345 43 H 6.474606 8.684665 8.601622 13.555066 9.809005 44 H 3.044625 4.662561 4.599620 9.535430 5.744043 45 H 2.631763 3.929836 3.455213 7.854353 4.314552 46 H 2.745161 4.782395 4.140473 8.473112 5.014392 47 H 2.699090 4.526506 4.395799 9.382214 5.560864 48 H 3.427878 5.713617 5.374970 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706643 9.618975 9.369379 8.139037 7.046754 28 C 10.083630 11.000459 10.732924 9.484238 8.412843 29 C 10.820398 11.833980 11.694227 10.505096 9.356407 30 C 10.279635 11.387075 11.407668 10.316507 9.085677 31 C 8.923650 10.050478 10.126492 9.084972 7.825997 32 H 8.965975 9.529659 9.243927 8.345833 7.705008 33 H 8.978228 10.028564 10.214744 9.380391 8.252635 34 H 5.149240 6.027622 5.844138 4.703377 3.517871 35 H 6.802476 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087084 8.705357 7.418596 6.423738 42 H 11.894958 12.899878 12.734359 11.525819 10.396846 43 H 10.990517 12.148168 12.253527 11.212325 9.951660 44 H 6.707998 7.877735 8.206669 7.445531 6.197700 45 H 5.310513 6.356028 6.568151 5.796696 4.630925 46 H 6.362719 7.338452 7.212619 6.061720 4.842014 47 H 6.749208 7.894663 8.044732 7.085133 5.784556 48 H 7.780693 8.868322 8.852743 7.736725 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138658 5.137675 5.712909 6.259652 6.255216 33 H 3.393880 4.307478 4.737123 4.448490 3.557981 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256589 9.528854 9.938517 9.113532 37 H 8.326253 9.154247 10.513606 11.135762 10.472801 38 H 10.034498 10.646433 12.028826 12.830287 12.335242 39 H 8.101029 8.172765 9.469649 10.584643 10.536100 40 H 5.845621 6.097647 7.445850 8.444692 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197660 5.176225 5.237006 4.263443 45 H 3.443757 4.433340 5.668855 6.124758 5.451765 46 H 3.360039 3.611724 4.716612 5.485247 5.324342 47 H 3.995951 4.611064 5.522608 5.912990 5.448138 48 H 2.664144 3.038879 3.795286 4.214906 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717621 0.000000 33 H 2.932016 4.152755 0.000000 34 H 4.416203 5.388300 5.246256 0.000000 35 H 2.804265 7.004593 4.399255 3.488743 0.000000 36 H 7.763670 9.348774 8.016704 5.250524 5.199779 37 H 9.098727 9.414824 9.050811 5.696796 6.828835 38 H 10.984098 10.351004 10.832951 7.057633 8.936632 39 H 9.377324 8.350073 9.752862 4.963910 8.038059 40 H 7.067249 7.169711 7.724690 2.690998 5.585010 41 H 3.358322 5.064665 5.006766 3.154350 4.414026 42 H 3.376736 6.943236 5.222260 6.904328 5.947166 43 H 2.129381 6.933935 3.785061 6.532442 4.530475 44 H 2.971959 5.153377 2.541295 3.533731 2.451195 45 H 4.130997 4.682280 3.705199 2.395462 3.255554 46 H 4.353275 7.438494 6.391960 2.552895 3.054031 47 H 4.500949 8.579690 6.691635 3.837268 2.508573 48 H 3.199566 7.595281 5.774917 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844789 10.138239 7.348354 5.422634 42 H 10.993721 12.213766 13.900958 11.566654 9.466209 43 H 9.610345 11.099120 13.062658 11.485671 9.182399 44 H 5.522572 6.719502 8.685174 7.983122 5.777189 45 H 4.826454 5.503159 7.206619 6.318488 4.272243 46 H 5.800016 6.802139 8.358508 6.287316 3.970830 47 H 5.429682 6.936614 8.818325 7.499758 5.133097 48 H 6.718208 8.072401 9.857011 7.990508 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715562 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371496 6.436911 6.187922 4.651643 4.331919 47 H 4.720203 6.816430 6.074739 4.766720 4.906399 48 H 3.315800 5.103998 4.705283 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493973290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095452367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000027 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2366. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000096 0.000005702 0.000002198 2 9 0.000002881 0.000004369 0.000001986 3 9 -0.000002731 -0.000002434 -0.000001307 4 8 -0.000001147 -0.000001319 -0.000000622 5 7 0.000005174 -0.000001002 -0.000000336 6 7 0.000004786 -0.000003765 -0.000000656 7 7 0.000007090 -0.000003182 -0.000000439 8 7 -0.000001529 0.000001282 0.000000304 9 7 -0.000003736 -0.000007419 -0.000003367 10 6 0.000006247 -0.000005066 -0.000000977 11 6 0.000006181 -0.000000612 0.000000711 12 6 0.000003103 0.000000384 0.000000551 13 6 0.000000334 0.000000661 0.000000263 14 6 -0.000001194 0.000003168 0.000001142 15 6 -0.000004045 0.000003457 0.000000878 16 6 -0.000000797 0.000003114 0.000001145 17 6 -0.000000354 0.000004016 0.000001488 18 6 -0.000001009 0.000001762 0.000000509 19 6 -0.000003062 -0.000005967 -0.000002606 20 6 -0.000001620 -0.000000251 -0.000000253 21 6 -0.000000897 -0.000000021 -0.000000145 22 6 -0.000001390 -0.000001882 -0.000000938 23 6 -0.000002713 -0.000003981 -0.000001914 24 6 -0.000003445 -0.000004220 -0.000002028 25 6 -0.000002905 -0.000002368 -0.000001255 26 6 0.000000266 0.000000837 0.000000351 27 6 -0.000001213 -0.000000883 -0.000000532 28 6 -0.000001389 -0.000000808 -0.000000254 29 6 -0.000000044 0.000001056 0.000000307 30 6 0.000001371 0.000002785 0.000001143 31 6 0.000001345 0.000002674 0.000001245 32 1 0.000006673 -0.000006698 -0.000001816 33 1 0.000006914 0.000000859 0.000001221 34 1 -0.000001318 -0.000001175 -0.000000608 35 1 -0.000000149 0.000004775 0.000001833 36 1 0.000000120 0.000004876 0.000001920 37 1 0.000000164 0.000001568 0.000000635 38 1 -0.000000796 -0.000001710 -0.000000717 39 1 -0.000004451 -0.000005841 -0.000002798 40 1 -0.000003515 -0.000002517 -0.000001404 41 1 -0.000002351 -0.000002234 -0.000001198 42 1 -0.000000199 0.000001060 0.000000374 43 1 0.000002423 0.000004166 0.000001913 44 1 0.000004004 0.000002352 0.000001370 45 1 0.000003172 0.000000116 0.000000455 46 1 -0.000005068 0.000001763 0.000000071 47 1 -0.000005021 0.000005043 0.000001334 48 1 -0.000004257 0.000003509 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000066 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= -1.68D-11 DEPred=-2.80D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.97038348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48019 0.51981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 -0.00000 0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.388134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103207 6.706992 2 9 0 -1.697895 11.030894 3.033319 3 9 0 2.321182 9.169575 -0.074199 4 8 0 1.177293 8.315286 4.492406 5 7 0 1.079637 11.286686 4.980747 6 7 0 2.365476 11.070318 5.325341 7 7 0 2.158502 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015037 12.028566 10 6 0 2.968291 12.140112 4.843950 11 6 0 0.977183 12.448412 4.315626 12 6 0 0.046919 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262548 7.089613 3.487106 16 6 0 -1.427920 7.895400 5.824341 17 6 0 -2.170529 7.374865 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525169 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209399 6.270663 10.078579 22 6 0 0.686343 5.659764 10.934055 23 6 0 1.889812 5.153203 10.432544 24 6 0 2.181393 5.264893 9.070376 25 6 0 1.275723 5.875535 8.223214 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221351 9.171549 1.995042 28 6 0 1.317743 9.627877 0.693661 29 6 0 0.424141 10.533355 0.153400 30 6 0 -0.604213 11.000360 0.960193 31 6 0 -0.697880 10.542422 2.259055 32 1 0 4.028999 12.289454 4.960022 33 1 0 0.037381 12.824344 3.946979 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727356 7.232243 8.982039 37 1 0 -1.127628 6.672390 10.482497 38 1 0 0.464444 5.577821 11.987986 39 1 0 3.110718 4.872405 8.683972 40 1 0 1.494936 5.956776 7.169179 41 1 0 1.937657 8.464630 2.381731 42 1 0 0.534642 10.864787 -0.868134 43 1 0 -1.328733 11.713597 0.596335 44 1 0 -0.907550 10.831527 5.209484 45 1 0 0.199163 9.921054 6.243318 46 1 0 -0.412149 6.452172 3.721675 47 1 0 -2.178095 6.518176 3.627620 48 1 0 -1.197711 7.387441 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382621 3.401851 5.619259 3.012845 0.000000 6 N 6.202035 4.665394 5.724492 3.113801 1.348681 7 N 7.487697 4.498627 5.767307 4.819126 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523581 9 N 9.328367 12.568297 13.214517 9.002490 10.430046 10 C 7.364428 5.126602 5.781957 4.237989 2.077032 11 C 6.296990 3.287813 5.641602 4.141742 1.342568 12 C 3.966847 2.903771 5.893348 2.414963 1.442451 13 C 3.993452 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752970 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474282 4.990792 5.951780 18 C 2.538383 6.275041 8.760626 4.097413 5.467153 19 C 8.171580 11.458470 12.308108 7.974153 9.425903 20 C 3.975438 7.546966 9.488407 4.770953 6.242647 21 C 4.688188 8.631982 10.857552 6.108087 7.267049 22 C 6.059615 9.846586 11.669324 6.984817 8.201147 23 C 6.749029 10.107790 11.256508 6.766955 8.246096 24 C 6.283988 9.205525 9.944311 5.592041 7.362128 25 C 4.971898 7.896528 8.988367 4.458812 6.311308 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503065 4.066513 1.344076 4.021578 4.602982 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368317 31 C 5.531244 1.355772 4.055061 3.669369 3.334832 32 H 8.283931 6.171991 6.163900 4.913746 3.115238 33 H 6.208885 2.657522 5.894315 4.682787 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132798 10.547817 6.047816 6.851427 37 H 4.410462 8.649394 11.383060 6.625176 7.512191 38 H 6.753029 10.705035 12.721811 8.011590 9.059305 39 H 7.106787 9.642594 9.787471 5.758540 7.679985 40 H 4.915184 7.283281 7.966887 3.581701 5.776647 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889349 43 H 7.269943 2.557587 4.499282 5.745263 5.020514 44 H 3.696816 2.323809 6.411248 3.345481 2.051440 45 H 3.624975 3.890331 6.706616 2.569226 2.057735 46 H 4.223783 4.805380 5.409624 2.567401 5.213753 47 H 3.538326 4.576943 6.401318 3.903343 5.931481 48 H 4.648436 3.724840 4.678732 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807049 12.012285 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863065 0.000000 11 C 2.201369 1.318663 5.760554 11.720526 2.082952 12 C 2.440317 3.587320 3.289161 9.910062 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691017 6.889051 3.133084 10.287447 6.726705 16 C 4.971816 6.463478 1.301537 8.865644 6.189137 17 C 6.463555 8.097470 2.300814 7.744381 7.716045 18 C 5.740927 7.617435 1.376349 6.843735 7.045193 19 C 8.882507 11.095710 6.465057 1.159414 9.992917 20 C 6.220570 8.289060 2.455743 5.377781 7.515900 21 C 7.229104 9.254628 3.729607 4.819514 8.482304 22 C 7.971905 10.079869 4.867801 3.501349 9.181045 23 C 7.830839 10.036747 5.070825 2.586423 9.011792 24 C 6.911015 9.155703 4.228669 3.501567 8.108669 25 C 6.047396 8.245416 2.849237 4.820622 7.316361 26 C 3.621247 4.165705 4.409946 11.310339 4.258528 27 C 4.000654 4.543396 5.167416 11.524352 4.469948 28 C 4.962946 4.962431 6.510104 12.848683 5.124502 29 C 5.550322 5.068318 7.178617 13.908597 5.572757 30 C 5.280006 4.722867 6.658383 13.739972 5.398647 31 C 4.366341 4.258647 5.336319 12.503015 4.761838 32 H 2.094531 2.144697 6.883065 10.891948 1.077440 33 H 3.224362 2.147002 6.088913 12.467775 3.140536 34 H 3.497415 5.417413 1.961283 8.143397 4.744700 35 H 5.063382 5.866722 3.314892 10.914407 6.005891 36 H 7.351136 8.954537 3.340556 7.705690 8.582037 37 H 7.624946 9.511932 4.075902 5.620154 8.858090 38 H 8.841509 10.899559 5.825721 3.483165 10.018491 39 H 7.088718 9.347370 4.861796 3.484090 8.221047 40 H 5.505079 7.690745 2.492031 5.631990 6.768390 41 H 3.954425 4.918955 4.919415 10.749326 4.542455 42 H 6.461681 5.754140 8.247091 14.916447 6.338533 43 H 6.035269 5.191609 7.413517 14.629789 6.057108 44 H 3.283770 3.899717 3.763630 10.633735 4.107086 45 H 2.618473 4.195365 2.695695 8.930871 3.814514 46 H 5.622652 7.074751 2.924627 9.531947 6.711150 47 H 6.651938 7.841406 3.442844 10.486355 7.718219 48 H 5.879861 6.795544 4.132806 11.228153 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644511 4.772226 3.903889 4.682935 18 C 6.703042 4.263523 4.238387 3.656512 4.326012 19 C 10.730352 8.835938 8.881154 8.881421 9.192120 20 C 7.544422 5.242684 5.249811 4.912713 5.438188 21 C 8.531365 6.310002 6.508870 6.131033 6.725126 22 C 9.485459 7.381146 7.567839 7.321309 7.829413 23 C 9.563977 7.548612 7.585019 7.508314 7.869318 24 C 8.698317 6.686749 6.541373 6.558236 6.809056 25 C 7.652522 5.486583 5.287183 5.200072 5.508860 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022755 3.635859 2.525835 3.555050 3.567978 28 C 4.603263 4.771021 3.793505 4.696190 4.572092 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709086 5.898173 34 H 4.704730 2.636490 1.919518 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584708 5.821969 4.936893 5.688612 37 H 8.707638 6.489538 6.815493 6.306819 7.009122 38 H 10.311791 8.253934 8.534807 8.253648 8.805281 39 H 9.001683 7.130965 6.869975 7.025348 7.144851 40 H 7.110005 4.979845 4.552380 4.566398 4.737585 41 H 4.531333 3.894747 2.722406 3.780365 3.654290 42 H 5.438298 6.153165 5.413616 6.115859 6.037380 43 H 4.437378 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213118 46 H 6.183682 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258217 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466908 7.874887 11.877209 8.739275 29 C 6.522922 8.911648 8.507851 12.898830 9.517894 30 C 5.829169 8.135093 7.910537 12.682276 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059230 8.501392 7.732743 10.104701 8.038709 33 H 5.474129 7.182620 7.017614 11.440386 8.010763 34 H 2.470337 4.214155 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102636 6.268693 9.801412 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474605 8.684663 8.601620 13.555060 9.809001 44 H 3.044614 4.662552 4.599602 9.535400 5.744020 45 H 2.631770 3.929851 3.455211 7.854327 4.314539 46 H 2.745160 4.782392 4.140477 8.473129 5.014402 47 H 2.699091 4.526502 4.395805 9.382234 5.560876 48 H 3.427878 5.713615 5.374973 10.150554 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885039 6.674441 27 C 8.706650 9.618982 9.369385 8.139041 7.046758 28 C 10.083637 11.000467 10.732931 9.484243 8.412848 29 C 10.820402 11.833984 11.694230 10.505098 9.356409 30 C 10.279634 11.387073 11.407666 10.316504 9.085674 31 C 8.923648 10.050475 10.126488 9.084966 7.825992 32 H 8.966019 9.529702 9.243955 8.345844 7.705019 33 H 8.978205 10.028539 10.214718 9.380367 8.252614 34 H 5.149247 6.027627 5.844140 4.703374 3.517868 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418604 6.423744 42 H 11.894962 12.899882 12.734363 11.525823 10.396849 43 H 10.990513 12.148163 12.253522 11.212320 9.951655 44 H 6.707979 7.877712 8.206641 7.445500 6.197670 45 H 5.310509 6.356017 6.568128 5.796665 4.630896 46 H 6.362726 7.338462 7.212634 6.061740 4.842032 47 H 6.749215 7.894674 8.044750 7.085157 5.784577 48 H 7.780697 8.868329 8.852755 7.736740 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138629 5.137638 5.712857 6.259592 6.255162 33 H 3.393914 4.307523 4.737172 4.448533 3.558012 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234991 8.256593 9.528856 9.938518 9.113532 37 H 8.326257 9.154255 10.513613 11.135766 10.472802 38 H 10.034501 10.646441 12.028834 12.830291 12.335241 39 H 8.101025 8.172768 9.469654 10.584645 10.536096 40 H 5.845616 6.097648 7.445852 8.444693 8.270168 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611730 4.716620 5.485255 5.324349 47 H 3.995952 4.611066 5.522612 5.912994 5.448142 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717581 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388310 5.246269 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763670 9.348815 8.016683 5.250530 5.199777 37 H 9.098727 9.414879 9.050789 5.696806 6.828833 38 H 10.984095 10.351055 10.832926 7.057640 8.936630 39 H 9.377317 8.350070 9.752837 4.963903 8.038060 40 H 7.067242 7.169705 7.724670 2.690987 5.585011 41 H 3.358322 5.064640 5.006811 3.154352 4.414025 42 H 3.376736 6.943170 5.222303 6.904330 5.947166 43 H 2.129381 6.933878 3.785081 6.532442 4.530476 44 H 2.971964 5.153378 2.541286 3.533724 2.451193 45 H 4.130997 4.682287 3.705191 2.395455 3.255563 46 H 4.353280 7.438492 6.391981 2.552898 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774940 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942309 2.466010 0.000000 41 H 8.175891 8.844801 10.138252 7.348360 5.422637 42 H 10.993723 12.213770 13.900963 11.566657 9.466211 43 H 9.610344 11.099117 13.062654 11.485665 9.182395 44 H 5.522564 6.719488 8.685153 7.983087 5.777157 45 H 4.826470 5.503166 7.206612 6.318449 4.272206 46 H 5.800011 6.802141 8.358516 6.287340 3.970853 47 H 5.429676 6.936614 8.818333 7.499787 5.133125 48 H 6.718204 8.072401 9.857017 7.990526 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436920 6.187929 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906405 48 H 3.315798 5.104004 4.705291 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496697051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098176048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000114 0.000005706 0.000002220 2 9 0.000002914 0.000004294 0.000002003 3 9 -0.000002741 -0.000002437 -0.000001280 4 8 -0.000001075 -0.000001349 -0.000000647 5 7 0.000004716 -0.000001370 0.000000122 6 7 0.000004550 -0.000003678 -0.000000860 7 7 0.000007567 -0.000003112 -0.000000280 8 7 -0.000001472 0.000001271 0.000000301 9 7 -0.000003627 -0.000007484 -0.000003311 10 6 0.000006240 -0.000004643 -0.000001115 11 6 0.000006431 -0.000000982 0.000000436 12 6 0.000003175 0.000000606 0.000000599 13 6 0.000000253 0.000000824 0.000000335 14 6 -0.000001137 0.000003179 0.000001085 15 6 -0.000004060 0.000003390 0.000000815 16 6 -0.000000891 0.000003174 0.000001113 17 6 -0.000000249 0.000004043 0.000001538 18 6 -0.000001117 0.000001721 0.000000535 19 6 -0.000003280 -0.000005860 -0.000002737 20 6 -0.000001629 -0.000000236 -0.000000304 21 6 -0.000000853 -0.000000039 -0.000000092 22 6 -0.000001339 -0.000001897 -0.000000903 23 6 -0.000002678 -0.000004000 -0.000001832 24 6 -0.000003453 -0.000004233 -0.000002011 25 6 -0.000002915 -0.000002365 -0.000001269 26 6 0.000000109 0.000000882 0.000000353 27 6 -0.000001282 -0.000000858 -0.000000473 28 6 -0.000001383 -0.000000720 -0.000000480 29 6 -0.000000075 0.000001022 0.000000391 30 6 0.000001370 0.000002728 0.000001251 31 6 0.000001475 0.000002605 0.000001188 32 1 0.000006583 -0.000006721 -0.000001786 33 1 0.000006841 0.000000899 0.000001154 34 1 -0.000001328 -0.000001187 -0.000000620 35 1 -0.000000116 0.000004767 0.000001832 36 1 0.000000129 0.000004871 0.000001893 37 1 0.000000157 0.000001583 0.000000629 38 1 -0.000000786 -0.000001698 -0.000000769 39 1 -0.000004453 -0.000005857 -0.000002806 40 1 -0.000003527 -0.000002530 -0.000001407 41 1 -0.000002293 -0.000002280 -0.000001153 42 1 -0.000000191 0.000001047 0.000000387 43 1 0.000002421 0.000004166 0.000001899 44 1 0.000004104 0.000002345 0.000001407 45 1 0.000003140 0.000000081 0.000000396 46 1 -0.000005072 0.000001772 0.000000067 47 1 -0.000005014 0.000005055 0.000001343 48 1 -0.000004255 0.000003508 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007567 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 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= -9.55D-12 DEPred=-2.39D-11 R= 4.00D-01 Trust test= 4.00D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.08230791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.251079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706997 2 9 0 -1.697903 11.030888 3.033309 3 9 0 2.321187 9.169573 -0.074194 4 8 0 1.177294 8.315298 4.492412 5 7 0 1.079631 11.286693 4.980750 6 7 0 2.365463 11.070330 5.325369 7 7 0 2.158508 13.025113 4.211846 8 7 0 -0.480522 7.326304 6.511775 9 7 0 3.577080 4.015020 12.028554 10 6 0 2.968287 12.140118 4.843976 11 6 0 0.977187 12.448410 4.315612 12 6 0 0.046909 10.313818 5.240872 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258147 8.319285 4.395901 15 6 0 -1.262543 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525156 11.313042 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270671 10.078580 22 6 0 0.686351 5.659768 10.934054 23 6 0 1.889813 5.153195 10.432537 24 6 0 2.181388 5.264878 9.070368 25 6 0 1.275719 5.875524 8.223209 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627874 0.693663 29 6 0 0.424141 10.533346 0.153396 30 6 0 -0.604218 11.000350 0.960185 31 6 0 -0.697885 10.542417 2.259049 32 1 0 4.028992 12.289464 4.960066 33 1 0 0.037392 12.824336 3.946943 34 1 0 0.991750 7.853997 5.328313 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727350 7.232256 8.982045 37 1 0 -1.127614 6.672408 10.482502 38 1 0 0.464457 5.577830 11.987985 39 1 0 3.110707 4.872381 8.683961 40 1 0 1.494926 5.956760 7.169172 41 1 0 1.937660 8.464636 2.381739 42 1 0 0.534642 10.864775 -0.868140 43 1 0 -1.328740 11.713582 0.596323 44 1 0 -0.907559 10.831536 5.209473 45 1 0 0.199146 9.921065 6.243318 46 1 0 -0.412140 6.452175 3.721680 47 1 0 -2.178087 6.518171 3.627624 48 1 0 -1.197706 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382612 3.401861 5.619263 3.012839 0.000000 6 N 6.202017 4.665409 5.724519 3.113803 1.348681 7 N 7.487691 4.498643 5.767303 4.819114 2.185702 8 N 2.551100 5.225485 7.390684 2.793616 4.523582 9 N 9.328367 12.568305 13.214507 9.002488 10.430054 10 C 7.364413 5.126620 5.781978 4.237984 2.077032 11 C 6.296989 3.287822 5.641587 4.141729 1.342568 12 C 3.966839 2.903772 5.893348 2.414962 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243505 9.474280 4.990788 5.951772 18 C 2.538383 6.275045 8.760623 4.097411 5.467150 19 C 8.171579 11.458478 12.308099 7.974151 9.425910 20 C 3.975438 7.546971 9.488401 4.770951 6.242647 21 C 4.688189 8.631986 10.857544 6.108081 7.267043 22 C 6.059615 9.846592 11.669316 6.984813 8.201145 23 C 6.749029 10.107798 11.256499 6.766954 8.246101 24 C 6.283988 9.205534 9.944304 5.592042 7.362139 25 C 4.971898 7.896535 8.988362 4.458814 6.311318 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833866 2.344125 3.602732 4.781205 4.368327 31 C 5.531243 1.355772 4.055061 3.669369 3.334841 32 H 8.283913 6.172012 6.163934 4.913744 3.115238 33 H 6.208891 2.657523 5.894282 4.682770 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442361 7.132800 10.547814 6.047811 6.851417 37 H 4.410464 8.649397 11.383052 6.625168 7.512179 38 H 6.753030 10.705040 12.721801 8.011584 9.059299 39 H 7.106786 9.642604 9.787465 5.758545 7.680003 40 H 4.915183 7.283290 7.966883 3.581708 5.776664 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498127 2.587625 5.970624 5.889358 43 H 7.269942 2.557587 4.499282 5.745263 5.020526 44 H 3.696814 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706620 2.569228 2.057734 46 H 4.223788 4.805378 5.409619 2.567402 5.213751 47 H 3.538334 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807043 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863057 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910076 3.468047 13 C 3.198289 4.419693 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008173 5.715092 15 C 5.691023 6.889049 3.133080 10.287437 6.726709 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463534 8.097463 2.300814 7.744381 7.716027 18 C 5.740912 7.617431 1.376349 6.843735 7.045181 19 C 8.882500 11.095712 6.465056 1.159414 9.992909 20 C 6.220557 8.289058 2.455743 5.377781 7.515888 21 C 7.229081 9.254620 3.729607 4.819514 8.482283 22 C 7.971885 10.079863 4.867800 3.501349 9.181025 23 C 7.830830 10.036748 5.070825 2.586423 9.011783 24 C 6.911018 9.155709 4.228668 3.501567 8.108670 25 C 6.047398 8.245421 2.849236 4.820622 7.316361 26 C 3.621265 4.165706 4.409947 11.310340 4.258542 27 C 4.000676 4.543391 5.167414 11.524347 4.469964 28 C 4.962973 4.962431 6.510102 12.848677 5.124525 29 C 5.550351 5.068328 7.178616 13.908594 5.572785 30 C 5.280032 4.722882 6.658384 13.739974 5.398675 31 C 4.366362 4.258658 5.336320 12.503019 4.761860 32 H 2.094531 2.144697 6.883057 10.891931 1.077440 33 H 3.224362 2.147002 6.088920 12.467793 3.140536 34 H 3.497413 5.417404 1.961282 8.143396 4.744694 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351111 8.954529 3.340556 7.705690 8.582016 37 H 7.624915 9.511918 4.075902 5.620154 8.858060 38 H 8.841484 10.899550 5.825721 3.483166 10.018466 39 H 7.088731 9.347382 4.861795 3.484089 8.221057 40 H 5.505093 7.690757 2.492031 5.631990 6.768401 41 H 3.954443 4.918944 4.919412 10.749318 4.542463 42 H 6.461711 5.754151 8.247089 14.916443 6.338564 43 H 6.035295 5.191629 7.413519 14.629793 6.057138 44 H 3.283768 3.899719 3.763643 10.633755 4.107086 45 H 2.618467 4.195365 2.695701 8.930888 3.814511 46 H 5.622655 7.074744 2.924621 9.531934 6.711149 47 H 6.651942 7.841406 3.442838 10.486341 7.718222 48 H 5.879872 6.795544 4.132802 11.228143 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772224 3.903889 4.682937 18 C 6.703045 4.263526 4.238386 3.656512 4.326010 19 C 10.730362 8.835951 8.881156 8.881419 9.192111 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531367 6.310004 6.508868 6.131032 6.725124 22 C 9.485463 7.381151 7.567839 7.321308 7.829408 23 C 9.563986 7.548624 7.585021 7.508313 7.869310 24 C 8.698329 6.686765 6.541378 6.558235 6.809045 25 C 7.652533 5.486598 5.287188 5.200070 5.508850 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022741 3.635860 2.525835 3.555050 3.567976 28 C 4.603251 4.771022 3.793505 4.696189 4.572089 29 C 4.614907 5.106163 4.334264 5.072573 5.081126 30 C 3.982036 4.384013 3.832055 4.406799 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635844 7.563623 33 H 1.077243 2.824365 3.702394 4.709083 5.898163 34 H 4.704722 2.636492 1.919519 2.479500 3.009344 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584704 5.821967 4.936893 5.688615 37 H 8.707635 6.489535 6.815489 6.306818 7.009122 38 H 10.311793 8.253937 8.534805 8.253647 8.805278 39 H 9.001699 7.130986 6.869982 7.025346 7.144837 40 H 7.110020 4.979865 4.552388 4.566396 4.737571 41 H 4.531316 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037376 43 H 4.437384 5.042180 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363072 28 C 6.071574 8.466907 7.874884 11.877203 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782037 6.560218 11.426416 7.714705 32 H 7.059222 8.501368 7.732725 10.104684 8.038690 33 H 5.474134 7.182631 7.017625 11.440404 8.010776 34 H 2.470335 4.214151 3.203505 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920511 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474606 8.684664 8.601622 13.555063 9.809004 44 H 3.044621 4.662557 4.599613 9.535420 5.744034 45 H 2.631765 3.929840 3.455211 7.854344 4.314547 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526505 4.395802 9.382221 5.560868 48 H 3.427878 5.713617 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706645 9.618977 9.369381 8.139039 7.046756 28 C 10.083632 11.000461 10.732926 9.484240 8.412845 29 C 10.820399 11.833981 11.694228 10.505097 9.356408 30 C 10.279634 11.387074 11.407667 10.316506 9.085677 31 C 8.923649 10.050477 10.126491 9.084971 7.825995 32 H 8.965988 9.529672 9.243937 8.345839 7.705014 33 H 8.978217 10.028554 10.214734 9.380383 8.252629 34 H 5.149242 6.027623 5.844138 4.703376 3.517870 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705360 7.418599 6.423740 42 H 11.894959 12.899879 12.734360 11.525821 10.396847 43 H 10.990515 12.148166 12.253525 11.212324 9.951659 44 H 6.707990 7.877726 8.206659 7.445521 6.197690 45 H 5.310510 6.356023 6.568143 5.796686 4.630916 46 H 6.362722 7.338455 7.212624 6.061726 4.842020 47 H 6.749211 7.894667 8.044738 7.085141 5.784563 48 H 7.780695 8.868324 8.852747 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138647 5.137662 5.712890 6.259631 6.255197 33 H 3.393892 4.307494 4.737141 4.448506 3.557993 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528855 9.938518 9.113532 37 H 8.326254 9.154249 10.513607 11.135763 10.472800 38 H 10.034498 10.646435 12.028827 12.830287 12.335241 39 H 8.101029 8.172767 9.469651 10.584645 10.536099 40 H 5.845620 6.097648 7.445851 8.444693 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611727 4.716615 5.485250 5.324345 47 H 3.995952 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388303 5.246261 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763670 9.348787 8.016695 5.250526 5.199778 37 H 9.098726 9.414839 9.050800 5.696799 6.828834 38 H 10.984096 10.351019 10.832940 7.057635 8.936631 39 H 9.377323 8.350076 9.752855 4.963908 8.038060 40 H 7.067248 7.169713 7.724685 2.690996 5.585011 41 H 3.358322 5.064656 5.006782 3.154351 4.414026 42 H 3.376736 6.943213 5.222276 6.904329 5.947167 43 H 2.129381 6.933915 3.785068 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255557 46 H 4.353277 7.438494 6.391968 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199568 7.595274 5.774925 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844793 10.138242 7.348356 5.422636 42 H 10.993722 12.213767 13.900959 11.566655 9.466210 43 H 9.610345 11.099118 13.062656 11.485669 9.182398 44 H 5.522568 6.719495 8.685165 7.983111 5.777179 45 H 4.826458 5.503158 7.206614 6.318476 4.272233 46 H 5.800014 6.802141 8.358511 6.287323 3.970836 47 H 5.429681 6.936615 8.818329 7.499767 5.133105 48 H 6.718207 8.072401 9.857013 7.990514 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436915 6.187925 4.651641 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906401 48 H 3.315799 5.104001 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495057824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096536873 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000008 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3509 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3249 2945. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000005699 0.000002211 2 9 0.000002884 0.000004331 0.000002018 3 9 -0.000002766 -0.000002426 -0.000001270 4 8 -0.000001093 -0.000001349 -0.000000667 5 7 0.000004900 -0.000001207 -0.000000046 6 7 0.000004733 -0.000003746 -0.000000830 7 7 0.000007346 -0.000003125 -0.000000303 8 7 -0.000001470 0.000001294 0.000000315 9 7 -0.000003631 -0.000007478 -0.000003294 10 6 0.000006213 -0.000004837 -0.000001070 11 6 0.000006342 -0.000000750 0.000000516 12 6 0.000003069 0.000000489 0.000000582 13 6 0.000000297 0.000000723 0.000000359 14 6 -0.000001159 0.000003161 0.000001105 15 6 -0.000004045 0.000003415 0.000000844 16 6 -0.000000859 0.000003154 0.000001129 17 6 -0.000000298 0.000004035 0.000001507 18 6 -0.000001086 0.000001726 0.000000520 19 6 -0.000003355 -0.000005800 -0.000002835 20 6 -0.000001624 -0.000000244 -0.000000291 21 6 -0.000000878 -0.000000043 -0.000000081 22 6 -0.000001269 -0.000001936 -0.000000947 23 6 -0.000002621 -0.000004029 -0.000001821 24 6 -0.000003467 -0.000004229 -0.000001912 25 6 -0.000002869 -0.000002383 -0.000001255 26 6 0.000000210 0.000000829 0.000000373 27 6 -0.000001215 -0.000000884 -0.000000555 28 6 -0.000001392 -0.000000754 -0.000000383 29 6 -0.000000040 0.000001014 0.000000373 30 6 0.000001401 0.000002759 0.000001150 31 6 0.000001367 0.000002682 0.000001209 32 1 0.000006619 -0.000006717 -0.000001813 33 1 0.000006880 0.000000878 0.000001208 34 1 -0.000001337 -0.000001171 -0.000000617 35 1 -0.000000135 0.000004787 0.000001824 36 1 0.000000123 0.000004871 0.000001906 37 1 0.000000147 0.000001571 0.000000627 38 1 -0.000000806 -0.000001702 -0.000000764 39 1 -0.000004467 -0.000005829 -0.000002808 40 1 -0.000003523 -0.000002515 -0.000001413 41 1 -0.000002329 -0.000002262 -0.000001167 42 1 -0.000000197 0.000001054 0.000000392 43 1 0.000002422 0.000004170 0.000001914 44 1 0.000004064 0.000002353 0.000001388 45 1 0.000003155 0.000000085 0.000000440 46 1 -0.000005070 0.000001771 0.000000070 47 1 -0.000005018 0.000005051 0.000001340 48 1 -0.000004255 0.000003513 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.27D-12 DEPred=-3.25D-12 R=-6.99D-01 Trust test=-6.99D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.67742383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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-0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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=-2.090349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103189 6.706983 2 9 0 -1.697884 11.030903 3.033333 3 9 0 2.321174 9.169577 -0.074207 4 8 0 1.177292 8.315268 4.492397 5 7 0 1.079647 11.286676 4.980742 6 7 0 2.365494 11.070299 5.325298 7 7 0 2.158496 13.025117 4.211844 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015064 12.028584 10 6 0 2.968300 12.140099 4.843910 11 6 0 0.977177 12.448415 4.315647 12 6 0 0.046933 10.313796 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262558 7.089615 3.487101 16 6 0 -1.427921 7.895395 5.824339 17 6 0 -2.170537 7.374848 8.072301 18 6 0 -0.877215 7.027831 7.795477 19 6 0 2.820744 4.525190 11.313064 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209412 6.270648 10.078577 22 6 0 0.686330 5.659757 10.934057 23 6 0 1.889811 5.153216 10.432553 24 6 0 2.181402 5.264920 9.070389 25 6 0 1.275732 5.875554 8.223223 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221348 9.171545 1.995037 28 6 0 1.317740 9.627881 0.693659 29 6 0 0.424143 10.533368 0.153406 30 6 0 -0.604207 11.000375 0.960204 31 6 0 -0.697874 10.542430 2.259064 32 1 0 4.029011 12.289437 4.959956 33 1 0 0.037367 12.824357 3.947031 34 1 0 0.991751 7.853972 5.328301 35 1 0 -2.085136 8.975125 4.125333 36 1 0 -2.727367 7.232220 8.982029 37 1 0 -1.127651 6.672360 10.482490 38 1 0 0.464423 5.577803 11.987985 39 1 0 3.110736 4.872447 8.683991 40 1 0 1.494953 5.956805 7.169191 41 1 0 1.937650 8.464619 2.381720 42 1 0 0.534643 10.864806 -0.868127 43 1 0 -1.328723 11.713619 0.596353 44 1 0 -0.907536 10.831514 5.209500 45 1 0 0.199189 9.921037 6.243319 46 1 0 -0.412163 6.452167 3.721667 47 1 0 -2.178109 6.518183 3.627614 48 1 0 -1.197719 7.387445 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647029 4.215468 4.784577 0.000000 5 N 5.382637 3.401837 5.619253 3.012853 0.000000 6 N 6.202064 4.665372 5.724453 3.113799 1.348681 7 N 7.487708 4.498604 5.767312 4.819144 2.185702 8 N 2.551100 5.225475 7.390692 2.793617 4.523577 9 N 9.328367 12.568284 13.214531 9.002491 10.430033 10 C 7.364451 5.126575 5.781924 4.237996 2.077032 11 C 6.296995 3.287799 5.641624 4.141762 1.342568 12 C 3.966861 2.903770 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752960 3.991136 5.463725 2.909590 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301203 17 C 1.711866 6.243503 9.474286 4.990798 5.951793 18 C 2.538383 6.275037 8.760632 4.097417 5.467157 19 C 8.171579 11.458457 12.308121 7.974154 9.425891 20 C 3.975438 7.546958 9.488415 4.770957 6.242645 21 C 4.688187 8.631977 10.857563 6.108096 7.267058 22 C 6.059614 9.846579 11.669337 6.984825 8.201152 23 C 6.749029 10.107779 11.256519 6.766958 8.246087 24 C 6.283989 9.205512 9.944321 5.592037 7.362108 25 C 4.971900 7.896516 8.988375 4.458807 6.311290 26 C 5.204129 2.363726 3.615442 2.349641 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661733 28 C 7.503067 4.066513 1.344076 4.021578 4.602974 29 C 7.740953 3.611719 2.347437 4.930927 4.929537 30 C 6.833869 2.344126 3.602732 4.781205 4.368302 31 C 5.531247 1.355772 4.055061 3.669369 3.334819 32 H 8.283960 6.171961 6.163849 4.913750 3.115238 33 H 6.208878 2.657521 5.894365 4.682813 2.125880 34 H 4.138700 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547821 6.047822 6.851443 37 H 4.410461 8.649393 11.383072 6.625189 7.512211 38 H 6.753028 10.705029 12.721825 8.011600 9.059315 39 H 7.106788 9.642579 9.787479 5.758531 7.679955 40 H 4.915187 7.283268 7.966891 3.581687 5.776618 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889336 43 H 7.269944 2.557587 4.499282 5.745264 5.020497 44 H 3.696821 2.323813 6.411252 3.345480 2.051439 45 H 3.625003 3.890333 6.706611 2.569223 2.057736 46 H 4.223773 4.805383 5.409631 2.567398 5.213756 47 H 3.538311 4.576944 6.401320 3.903342 5.931480 48 H 4.648428 3.724845 4.678733 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688093 0.000000 9 N 9.807054 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863072 0.000000 11 C 2.201369 1.318663 5.760548 11.720508 2.082952 12 C 2.440317 3.587320 3.289150 9.910041 3.468047 13 C 3.198274 4.419701 2.953872 9.960628 4.224012 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691009 6.889053 3.133092 10.287463 6.726700 16 C 4.971826 6.463480 1.301537 8.865644 6.189145 17 C 6.463587 8.097481 2.300814 7.744380 7.716073 18 C 5.740948 7.617440 1.376349 6.843735 7.045212 19 C 8.882514 11.095705 6.465057 1.159414 9.992927 20 C 6.220588 8.289062 2.455744 5.377781 7.515917 21 C 7.229139 9.254641 3.729608 4.819514 8.482337 22 C 7.971934 10.079879 4.867802 3.501348 9.181074 23 C 7.830849 10.036744 5.070826 2.586422 9.011804 24 C 6.911007 9.155689 4.228669 3.501567 8.108664 25 C 6.047390 8.245404 2.849237 4.820622 7.316356 26 C 3.621220 4.165703 4.409946 11.310338 4.258507 27 C 4.000622 4.543401 5.167418 11.524358 4.469925 28 C 4.962906 4.962430 6.510107 12.848691 5.124468 29 C 5.550280 5.068305 7.178618 13.908600 5.572715 30 C 5.279968 4.722846 6.658382 13.739969 5.398606 31 C 4.366310 4.258630 5.336316 12.503009 4.761807 32 H 2.094531 2.144697 6.883076 10.891969 1.077440 33 H 3.224363 2.147002 6.088902 12.467746 3.140536 34 H 3.497418 5.417426 1.961285 8.143398 4.744709 35 H 5.063376 5.866714 3.314892 10.914406 6.005883 36 H 7.351174 8.954550 3.340556 7.705689 8.582070 37 H 7.624996 9.511955 4.075904 5.620153 8.858136 38 H 8.841548 10.899575 5.825722 3.483165 10.018530 39 H 7.088692 9.347346 4.861796 3.484090 8.221026 40 H 5.505052 7.690723 2.492032 5.631990 6.768368 41 H 3.954399 4.918970 4.919420 10.749337 4.542441 42 H 6.461638 5.754125 8.247093 14.916452 6.338488 43 H 6.035232 5.191580 7.413516 14.629783 6.057065 44 H 3.283772 3.899714 3.763611 10.633704 4.107086 45 H 2.618481 4.195365 2.695686 8.930843 3.814519 46 H 5.622646 7.074760 2.924636 9.531966 6.711150 47 H 6.651933 7.841406 3.442855 10.486377 7.718215 48 H 5.879844 6.795544 4.132812 11.228169 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644518 4.772230 3.903888 4.682931 18 C 6.703038 4.263519 4.238387 3.656513 4.326016 19 C 10.730335 8.835918 8.881149 8.881423 9.192135 20 C 7.544414 5.242674 5.249809 4.912714 5.438196 21 C 8.531364 6.309999 6.508873 6.131034 6.725131 22 C 9.485454 7.381139 7.567841 7.321311 7.829420 23 C 9.563962 7.548595 7.585015 7.508316 7.869332 24 C 8.698295 6.686723 6.541365 6.558239 6.809074 25 C 7.652503 5.486559 5.287175 5.200074 5.508876 26 C 3.289677 2.527683 1.516852 2.516192 3.004265 27 C 4.022776 3.635859 2.525835 3.555050 3.567979 28 C 4.603281 4.771020 3.793505 4.696190 4.572095 29 C 4.614922 5.106160 4.334264 5.072575 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118959 6.635837 7.563608 33 H 1.077243 2.824366 3.702422 4.709090 5.898187 34 H 4.704741 2.636486 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918805 5.584717 5.821974 4.936892 5.688606 37 H 8.707645 6.489546 6.815501 6.306820 7.009121 38 H 10.311790 8.253931 8.534810 8.253650 8.805287 39 H 9.001655 7.130932 6.869963 7.025350 7.144872 40 H 7.109979 4.979812 4.552366 4.566400 4.737607 41 H 4.531359 3.894747 2.722407 3.780365 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037384 43 H 4.437369 5.042176 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213122 46 H 6.183694 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828120 7.187916 6.530281 10.534340 7.363080 28 C 6.071577 8.466912 7.874890 11.877216 8.739280 29 C 6.522923 8.911650 8.507853 12.898833 9.517897 30 C 5.829170 8.135094 7.910536 12.682272 9.047104 31 C 4.500106 6.782038 6.560216 11.426407 7.714700 32 H 7.059240 8.501428 7.732769 10.104723 8.038736 33 H 5.474123 7.182607 7.017599 11.440359 8.010743 34 H 2.470340 4.214162 3.203514 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032651 2.677034 4.580276 2.144399 41 H 4.847960 7.102642 6.268699 9.801422 6.920525 42 H 7.580116 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601619 13.555054 9.808998 44 H 3.044605 4.662546 4.599586 9.535371 5.743998 45 H 2.631778 3.929867 3.455210 7.854301 4.314527 46 H 2.745160 4.782387 4.140481 8.473148 5.014412 47 H 2.699092 4.526497 4.395810 9.382255 5.560887 48 H 3.427878 5.713612 5.374976 10.150569 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999571 7.885035 6.674436 27 C 8.706658 9.618991 9.369391 8.139044 7.046759 28 C 10.083645 11.000475 10.732938 9.484248 8.412851 29 C 10.820407 11.833988 11.694233 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316500 9.085670 31 C 8.923648 10.050474 10.126483 9.084959 7.825985 32 H 8.966065 9.529746 9.243979 8.345847 7.705021 33 H 8.978187 10.028518 10.214692 9.380339 8.252589 34 H 5.149256 6.027634 5.844141 4.703370 3.517863 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286435 9.087108 8.705377 7.418611 6.423749 42 H 11.894967 12.899888 12.734367 11.525825 10.396850 43 H 10.990512 12.148161 12.253517 11.212314 9.951650 44 H 6.707964 7.877692 8.206613 7.445466 6.197638 45 H 5.310508 6.356009 6.568105 5.796630 4.630864 46 H 6.362732 7.338472 7.212651 6.061762 4.842053 47 H 6.749220 7.894683 8.044769 7.085182 5.784601 48 H 7.780702 8.868336 8.852768 7.736757 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138600 5.137603 5.712807 6.259535 6.255110 33 H 3.393946 4.307566 4.737219 4.448575 3.558042 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.234994 8.256597 9.528860 9.938520 9.113533 37 H 8.326264 9.154266 10.513623 11.135773 10.472805 38 H 10.034505 10.646451 12.028844 12.830297 12.335243 39 H 8.101018 8.172768 9.469656 10.584644 10.536089 40 H 5.845608 6.097645 7.445852 8.444691 8.270162 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263454 45 H 3.443755 4.433333 5.668846 6.124752 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611067 5.522614 5.912998 5.448145 48 H 2.664146 3.038880 3.795291 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717542 0.000000 33 H 2.932065 4.152755 0.000000 34 H 4.416203 5.388318 5.246282 0.000000 35 H 2.804265 7.004574 4.399250 3.488746 0.000000 36 H 7.763671 9.348859 8.016667 5.250538 5.199776 37 H 9.098730 9.414940 9.050777 5.696819 6.828832 38 H 10.984096 10.351111 10.832906 7.057649 8.936629 39 H 9.377307 8.350054 9.752807 4.963894 8.038060 40 H 7.067233 7.169686 7.724644 2.690972 5.585012 41 H 3.358322 5.064615 5.006854 3.154355 4.414025 42 H 3.376736 6.943107 5.222344 6.904331 5.947166 43 H 2.129381 6.933824 3.785101 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533717 2.451191 45 H 4.130997 4.682294 3.705184 2.395448 3.255572 46 H 4.353285 7.438488 6.392001 2.552901 3.054031 47 H 4.500954 8.579676 6.691650 3.837275 2.508571 48 H 3.199576 7.595241 5.774961 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844815 10.138266 7.348364 5.422637 42 H 10.993724 12.213777 13.900969 11.566658 9.466211 43 H 9.610344 11.099119 13.062652 11.485656 9.182388 44 H 5.522560 6.719482 8.685137 7.983049 5.777121 45 H 4.826490 5.503180 7.206610 6.318405 4.272163 46 H 5.800005 6.802142 8.358524 6.287367 3.970881 47 H 5.429669 6.936611 8.818339 7.499818 5.133157 48 H 6.718200 8.072401 9.857022 7.990547 5.625151 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246482 4.715573 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371505 6.436928 6.187936 4.651636 4.331921 47 H 4.720205 6.816439 6.074746 4.766711 4.906411 48 H 3.315795 5.104010 4.705298 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499201991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100680918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3492 3278. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3142 1761. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000150 0.000005700 0.000002222 2 9 0.000002927 0.000004246 0.000002027 3 9 -0.000002767 -0.000002429 -0.000001262 4 8 -0.000001033 -0.000001321 -0.000000628 5 7 0.000004541 -0.000001240 0.000000382 6 7 0.000004469 -0.000003804 -0.000001067 7 7 0.000007465 -0.000003016 -0.000000208 8 7 -0.000001403 0.000001235 0.000000284 9 7 -0.000003588 -0.000007493 -0.000003310 10 6 0.000006288 -0.000004547 -0.000001046 11 6 0.000006612 -0.000001229 0.000000146 12 6 0.000003243 0.000000748 0.000000664 13 6 0.000000193 0.000000841 0.000000301 14 6 -0.000001100 0.000003212 0.000001072 15 6 -0.000004075 0.000003352 0.000000769 16 6 -0.000001027 0.000003244 0.000001093 17 6 -0.000000211 0.000004076 0.000001564 18 6 -0.000001142 0.000001691 0.000000558 19 6 -0.000003271 -0.000005910 -0.000002659 20 6 -0.000001646 -0.000000228 -0.000000292 21 6 -0.000000865 -0.000000025 -0.000000102 22 6 -0.000001442 -0.000001847 -0.000000854 23 6 -0.000002637 -0.000004006 -0.000001843 24 6 -0.000003441 -0.000004225 -0.000002114 25 6 -0.000002930 -0.000002356 -0.000001290 26 6 0.000000098 0.000000879 0.000000293 27 6 -0.000001386 -0.000000824 -0.000000384 28 6 -0.000001276 -0.000000765 -0.000000576 29 6 -0.000000135 0.000001043 0.000000424 30 6 0.000001302 0.000002740 0.000001334 31 6 0.000001566 0.000002549 0.000001159 32 1 0.000006602 -0.000006724 -0.000001758 33 1 0.000006892 0.000000895 0.000001162 34 1 -0.000001329 -0.000001206 -0.000000622 35 1 -0.000000085 0.000004755 0.000001831 36 1 0.000000130 0.000004858 0.000001887 37 1 0.000000175 0.000001582 0.000000618 38 1 -0.000000779 -0.000001700 -0.000000765 39 1 -0.000004444 -0.000005870 -0.000002805 40 1 -0.000003537 -0.000002537 -0.000001407 41 1 -0.000002282 -0.000002287 -0.000001140 42 1 -0.000000175 0.000001050 0.000000361 43 1 0.000002433 0.000004162 0.000001890 44 1 0.000004139 0.000002350 0.000001437 45 1 0.000003117 0.000000035 0.000000380 46 1 -0.000005072 0.000001773 0.000000064 47 1 -0.000005011 0.000005067 0.000001353 48 1 -0.000004253 0.000003507 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002804 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 0.000000050 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= 2.55D-11 DEPred=-2.09D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.86408384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93426 0.00000 0.00000 0.00002 0.00002 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34734 -0.00000 0.00000 -0.00004 -0.00004 -1.34738 D15 2.79725 -0.00000 0.00000 -0.00004 -0.00004 2.79721 D16 0.75028 -0.00000 0.00000 -0.00004 -0.00004 0.75024 D17 1.70803 -0.00000 0.00000 -0.00004 -0.00004 1.70799 D18 -0.43056 -0.00000 0.00000 -0.00004 -0.00004 -0.43060 D19 -2.47753 -0.00000 0.00000 -0.00004 -0.00004 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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=-2.480622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706998 2 9 0 -1.697905 11.030887 3.033308 3 9 0 2.321187 9.169572 -0.074193 4 8 0 1.177294 8.315300 4.492414 5 7 0 1.079630 11.286694 4.980750 6 7 0 2.365462 11.070332 5.325375 7 7 0 2.158510 13.025112 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015018 12.028553 10 6 0 2.968287 12.140119 4.843981 11 6 0 0.977189 12.448409 4.315608 12 6 0 0.046908 10.313820 5.240871 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262541 7.089612 3.487110 16 6 0 -1.427919 7.895404 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525154 11.313040 20 6 0 0.069096 6.385301 8.712482 21 6 0 -0.209390 6.270670 10.078580 22 6 0 0.686351 5.659766 10.934053 23 6 0 1.889813 5.153193 10.432536 24 6 0 2.181388 5.264877 9.070367 25 6 0 1.275719 5.875524 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627873 0.693662 29 6 0 0.424139 10.533344 0.153395 30 6 0 -0.604219 11.000348 0.960184 31 6 0 -0.697886 10.542417 2.259048 32 1 0 4.028991 12.289465 4.960075 33 1 0 0.037395 12.824333 3.946935 34 1 0 0.991750 7.853999 5.328314 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127613 6.672407 10.482502 38 1 0 0.464457 5.577828 11.987985 39 1 0 3.110707 4.872380 8.683959 40 1 0 1.494926 5.956760 7.169172 41 1 0 1.937661 8.464637 2.381740 42 1 0 0.534640 10.864772 -0.868141 43 1 0 -1.328742 11.713580 0.596322 44 1 0 -0.907560 10.831538 5.209471 45 1 0 0.199143 9.921068 6.243318 46 1 0 -0.412138 6.452176 3.721681 47 1 0 -2.178085 6.518171 3.627625 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401863 5.619264 3.012838 0.000000 6 N 6.202014 4.665412 5.724525 3.113803 1.348681 7 N 7.487691 4.498646 5.767303 4.819111 2.185702 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214506 9.002488 10.430055 10 C 7.364411 5.126624 5.781983 4.237982 2.077032 11 C 6.296990 3.287824 5.641583 4.141725 1.342568 12 C 3.966838 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752976 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301198 17 C 1.711866 6.243505 9.474279 4.990788 5.951771 18 C 2.538383 6.275045 8.760622 4.097411 5.467150 19 C 8.171579 11.458478 12.308098 7.974151 9.425911 20 C 3.975438 7.546971 9.488400 4.770951 6.242648 21 C 4.688189 8.631987 10.857544 6.108081 7.267044 22 C 6.059616 9.846593 11.669315 6.984812 8.201146 23 C 6.749029 10.107799 11.256498 6.766954 8.246102 24 C 6.283988 9.205534 9.944303 5.592043 7.362140 25 C 4.971898 7.896536 8.988361 4.458814 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929560 30 C 6.833866 2.344125 3.602732 4.781205 4.368329 31 C 5.531242 1.355772 4.055061 3.669369 3.334843 32 H 8.283910 6.172016 6.163943 4.913743 3.115238 33 H 6.208894 2.657523 5.894273 4.682766 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348670 4.011347 36 H 2.442361 7.132800 10.547814 6.047811 6.851417 37 H 4.410464 8.649398 11.383052 6.625168 7.512179 38 H 6.753030 10.705041 12.721801 8.011584 9.059300 39 H 7.106786 9.642605 9.787464 5.758545 7.680004 40 H 4.915183 7.283290 7.966882 3.581709 5.776665 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889360 43 H 7.269942 2.557587 4.499282 5.745263 5.020528 44 H 3.696815 2.323805 6.411244 3.345481 2.051440 45 H 3.624956 3.890328 6.706621 2.569228 2.057734 46 H 4.223790 4.805377 5.409618 2.567402 5.213750 47 H 3.538336 4.576942 6.401315 3.903345 5.931481 48 H 4.648441 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807042 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863056 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289169 9.910078 3.468047 13 C 3.198290 4.419693 2.953877 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133079 10.287435 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463530 8.097463 2.300814 7.744381 7.716025 18 C 5.740910 7.617432 1.376349 6.843734 7.045179 19 C 8.882499 11.095712 6.465056 1.159414 9.992908 20 C 6.220555 8.289058 2.455743 5.377781 7.515886 21 C 7.229078 9.254621 3.729607 4.819514 8.482281 22 C 7.971882 10.079864 4.867800 3.501349 9.181023 23 C 7.830829 10.036748 5.070825 2.586422 9.011781 24 C 6.911017 9.155709 4.228668 3.501567 8.108668 25 C 6.047397 8.245421 2.849236 4.820621 7.316360 26 C 3.621269 4.165706 4.409947 11.310340 4.258545 27 C 4.000681 4.543391 5.167413 11.524346 4.469968 28 C 4.962979 4.962432 6.510102 12.848676 5.124531 29 C 5.550357 5.068329 7.178615 13.908594 5.572791 30 C 5.280037 4.722885 6.658384 13.739974 5.398681 31 C 4.366366 4.258661 5.336320 12.503019 4.761865 32 H 2.094531 2.144697 6.883056 10.891927 1.077440 33 H 3.224362 2.147002 6.088922 12.467797 3.140536 34 H 3.497412 5.417402 1.961282 8.143396 4.744692 35 H 5.063387 5.866729 3.314893 10.914407 6.005898 36 H 7.351107 8.954529 3.340556 7.705690 8.582013 37 H 7.624912 9.511919 4.075902 5.620154 8.858058 38 H 8.841481 10.899551 5.825721 3.483166 10.018464 39 H 7.088730 9.347381 4.861795 3.484089 8.221056 40 H 5.505092 7.690756 2.492031 5.631990 6.768400 41 H 3.954446 4.918942 4.919411 10.749317 4.542465 42 H 6.461718 5.754153 8.247089 14.916443 6.338571 43 H 6.035300 5.191633 7.413519 14.629793 6.057144 44 H 3.283768 3.899719 3.763645 10.633759 4.107086 45 H 2.618466 4.195365 2.695703 8.930892 3.814510 46 H 5.622656 7.074742 2.924620 9.531931 6.711149 47 H 6.651942 7.841406 3.442836 10.486337 7.718223 48 H 5.879875 6.795544 4.132801 11.228141 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644508 4.772223 3.903889 4.682937 18 C 6.703046 4.263527 4.238387 3.656512 4.326009 19 C 10.730365 8.835953 8.881157 8.881419 9.192108 20 C 7.544429 5.242693 5.249812 4.912712 5.438182 21 C 8.531370 6.310006 6.508869 6.131032 6.725123 22 C 9.485466 7.381153 7.567839 7.321308 7.829407 23 C 9.563988 7.548626 7.585022 7.508313 7.869308 24 C 8.698330 6.686768 6.541379 6.558234 6.809043 25 C 7.652534 5.486601 5.287188 5.200070 5.508848 26 C 3.289655 2.527684 1.516853 2.516191 3.004262 27 C 4.022738 3.635860 2.525835 3.555049 3.567975 28 C 4.603247 4.771023 3.793505 4.696188 4.572088 29 C 4.614905 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118973 6.635845 7.563624 33 H 1.077243 2.824365 3.702391 4.709082 5.898161 34 H 4.704720 2.636493 1.919519 2.479500 3.009344 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918805 5.584703 5.821966 4.936893 5.688615 37 H 8.707639 6.489536 6.815489 6.306818 7.009121 38 H 10.311796 8.253939 8.534806 8.253647 8.805276 39 H 9.001700 7.130988 6.869983 7.025346 7.144835 40 H 7.110020 4.979867 4.552388 4.566396 4.737569 41 H 4.531312 3.894747 2.722406 3.780364 3.654289 42 H 5.438291 6.153166 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134556 45 H 3.272441 1.087349 2.157229 2.846462 4.213116 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828116 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047107 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059221 8.501364 7.732722 10.104681 8.038687 33 H 5.474135 7.182634 7.017628 11.440408 8.010779 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971409 9.579857 13.921142 10.586346 43 H 6.474605 8.684664 8.601622 13.555064 9.809004 44 H 3.044623 4.662558 4.599615 9.535423 5.744038 45 H 2.631765 3.929839 3.455212 7.854347 4.314549 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699090 4.526505 4.395800 9.382218 5.560866 48 H 3.427878 5.713617 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618977 9.369381 8.139038 7.046755 28 C 10.083632 11.000461 10.732926 9.484239 8.412845 29 C 10.820399 11.833981 11.694228 10.505096 9.356407 30 C 10.279635 11.387074 11.407668 10.316506 9.085677 31 C 8.923649 10.050477 10.126491 9.084971 7.825996 32 H 8.965984 9.529668 9.243933 8.345836 7.705011 33 H 8.978222 10.028559 10.214738 9.380386 8.252631 34 H 5.149242 6.027623 5.844138 4.703376 3.517871 35 H 6.802475 8.064208 8.377841 7.511494 6.139664 36 H 2.909837 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705359 7.418599 6.423740 42 H 11.894959 12.899879 12.734360 11.525820 10.396847 43 H 10.990516 12.148166 12.253525 11.212324 9.951659 44 H 6.707994 7.877729 8.206663 7.445524 6.197693 45 H 5.310512 6.356026 6.568146 5.796690 4.630919 46 H 6.362721 7.338454 7.212622 6.061724 4.842018 47 H 6.749209 7.894665 8.044735 7.085138 5.784560 48 H 7.780694 8.868323 8.852745 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138652 5.137667 5.712898 6.259640 6.255205 33 H 3.393887 4.307487 4.737133 4.448499 3.557987 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326254 9.154249 10.513607 11.135763 10.472801 38 H 10.034498 10.646434 12.028827 12.830287 12.335242 39 H 8.101029 8.172766 9.469651 10.584644 10.536099 40 H 5.845620 6.097648 7.445851 8.444692 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716614 5.485249 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214907 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717613 0.000000 33 H 2.932020 4.152755 0.000000 34 H 4.416203 5.388302 5.246258 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763670 9.348782 8.016699 5.250525 5.199778 37 H 9.098727 9.414835 9.050806 5.696798 6.828835 38 H 10.984097 10.351014 10.832945 7.057634 8.936631 39 H 9.377323 8.350073 9.752857 4.963908 8.038059 40 H 7.067247 7.169711 7.724686 2.690996 5.585010 41 H 3.358322 5.064661 5.006775 3.154351 4.414025 42 H 3.376736 6.943223 5.222268 6.904329 5.947166 43 H 2.129381 6.933923 3.785064 6.532442 4.530475 44 H 2.971960 5.153377 2.541293 3.533730 2.451194 45 H 4.130997 4.682281 3.705198 2.395460 3.255556 46 H 4.353276 7.438494 6.391964 2.552896 3.054031 47 H 4.500949 8.579688 6.691636 3.837268 2.508573 48 H 3.199567 7.595277 5.774922 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844792 10.138242 7.348355 5.422635 42 H 10.993721 12.213767 13.900959 11.566655 9.466210 43 H 9.610345 11.099119 13.062657 11.485670 9.182398 44 H 5.522569 6.719498 8.685169 7.983114 5.777182 45 H 4.826457 5.503159 7.206617 6.318480 4.272235 46 H 5.800015 6.802140 8.358509 6.287320 3.970834 47 H 5.429681 6.936614 8.818326 7.499764 5.133103 48 H 6.718207 8.072401 9.857012 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478327 7.181642 6.118504 1.767085 0.000000 46 H 3.371498 6.436913 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766719 4.906400 48 H 3.315799 5.103999 4.705285 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494923458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096402509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000024 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1338 257. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000099 0.000005705 0.000002203 2 9 0.000002871 0.000004364 0.000001997 3 9 -0.000002747 -0.000002428 -0.000001290 4 8 -0.000001131 -0.000001338 -0.000000642 5 7 0.000005084 -0.000001168 -0.000000264 6 7 0.000004735 -0.000003675 -0.000000674 7 7 0.000007227 -0.000003127 -0.000000439 8 7 -0.000001508 0.000001304 0.000000318 9 7 -0.000003709 -0.000007436 -0.000003347 10 6 0.000006241 -0.000005030 -0.000001011 11 6 0.000006255 -0.000000655 0.000000720 12 6 0.000003111 0.000000406 0.000000560 13 6 0.000000309 0.000000661 0.000000302 14 6 -0.000001177 0.000003176 0.000001132 15 6 -0.000004051 0.000003451 0.000000869 16 6 -0.000000808 0.000003109 0.000001142 17 6 -0.000000342 0.000004026 0.000001494 18 6 -0.000001031 0.000001737 0.000000506 19 6 -0.000003151 -0.000005910 -0.000002683 20 6 -0.000001619 -0.000000251 -0.000000275 21 6 -0.000000888 -0.000000030 -0.000000121 22 6 -0.000001330 -0.000001909 -0.000000949 23 6 -0.000002695 -0.000003994 -0.000001892 24 6 -0.000003458 -0.000004224 -0.000001967 25 6 -0.000002896 -0.000002369 -0.000001254 26 6 0.000000251 0.000000818 0.000000384 27 6 -0.000001196 -0.000000889 -0.000000559 28 6 -0.000001401 -0.000000777 -0.000000300 29 6 -0.000000029 0.000001033 0.000000327 30 6 0.000001388 0.000002775 0.000001132 31 6 0.000001335 0.000002692 0.000001228 32 1 0.000006637 -0.000006697 -0.000001823 33 1 0.000006881 0.000000879 0.000001202 34 1 -0.000001331 -0.000001167 -0.000000619 35 1 -0.000000145 0.000004780 0.000001828 36 1 0.000000123 0.000004878 0.000001915 37 1 0.000000158 0.000001571 0.000000634 38 1 -0.000000797 -0.000001707 -0.000000732 39 1 -0.000004457 -0.000005839 -0.000002802 40 1 -0.000003518 -0.000002517 -0.000001405 41 1 -0.000002339 -0.000002245 -0.000001187 42 1 -0.000000201 0.000001054 0.000000388 43 1 0.000002422 0.000004166 0.000001913 44 1 0.000004002 0.000002364 0.000001375 45 1 0.000003166 0.000000114 0.000000439 46 1 -0.000005062 0.000001762 0.000000073 47 1 -0.000005019 0.000005046 0.000001335 48 1 -0.000004256 0.000003511 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007436 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 Search for a local minimum. Step number 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= 3.18D-12 DEPred=-2.48D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.91859481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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-0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000034 0.000004 NO Predicted change in Energy=-2.330370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706984 2 9 0 -1.697884 11.030902 3.033332 3 9 0 2.321175 9.169578 -0.074206 4 8 0 1.177292 8.315269 4.492397 5 7 0 1.079646 11.286677 4.980743 6 7 0 2.365493 11.070300 5.325301 7 7 0 2.158494 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015062 12.028582 10 6 0 2.968298 12.140101 4.843913 11 6 0 0.977176 12.448415 4.315646 12 6 0 0.046932 10.313797 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262558 7.089614 3.487101 16 6 0 -1.427921 7.895395 5.824339 17 6 0 -2.170537 7.374850 8.072301 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820744 4.525188 11.313063 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209411 6.270651 10.078577 22 6 0 0.686332 5.659758 10.934057 23 6 0 1.889811 5.153215 10.432552 24 6 0 2.181401 5.264916 9.070388 25 6 0 1.275730 5.875551 8.223222 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221348 9.171546 1.995038 28 6 0 1.317741 9.627881 0.693659 29 6 0 0.424143 10.533368 0.153406 30 6 0 -0.604207 11.000374 0.960203 31 6 0 -0.697874 10.542429 2.259063 32 1 0 4.029009 12.289439 4.959961 33 1 0 0.037367 12.824356 3.947030 34 1 0 0.991751 7.853973 5.328301 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727366 7.232223 8.982030 37 1 0 -1.127648 6.672365 10.482491 38 1 0 0.464426 5.577807 11.987985 39 1 0 3.110733 4.872442 8.683989 40 1 0 1.494951 5.956801 7.169190 41 1 0 1.937651 8.464620 2.381721 42 1 0 0.534643 10.864806 -0.868127 43 1 0 -1.328723 11.713617 0.596352 44 1 0 -0.907538 10.831513 5.209499 45 1 0 0.199187 9.921037 6.243318 46 1 0 -0.412162 6.452167 3.721668 47 1 0 -2.178108 6.518183 3.627614 48 1 0 -1.197719 7.387445 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647029 4.215468 4.784577 0.000000 5 N 5.382635 3.401838 5.619253 3.012853 0.000000 6 N 6.202061 4.665373 5.724454 3.113799 1.348681 7 N 7.487706 4.498605 5.767312 4.819144 2.185702 8 N 2.551100 5.225476 7.390692 2.793617 4.523578 9 N 9.328367 12.568284 13.214530 9.002491 10.430034 10 C 7.364448 5.126576 5.781926 4.237996 2.077032 11 C 6.296993 3.287799 5.641623 4.141762 1.342568 12 C 3.966860 2.903770 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752961 3.991135 5.463725 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243503 9.474286 4.990797 5.951791 18 C 2.538383 6.275037 8.760632 4.097417 5.467156 19 C 8.171579 11.458458 12.308120 7.974154 9.425892 20 C 3.975438 7.546958 9.488414 4.770956 6.242645 21 C 4.688188 8.631977 10.857562 6.108094 7.267056 22 C 6.059614 9.846579 11.669336 6.984824 8.201150 23 C 6.749029 10.107780 11.256519 6.766957 8.246087 24 C 6.283989 9.205513 9.944320 5.592037 7.362110 25 C 4.971899 7.896517 8.988374 4.458808 6.311292 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929537 30 C 6.833869 2.344126 3.602732 4.781205 4.368302 31 C 5.531247 1.355772 4.055061 3.669369 3.334819 32 H 8.283957 6.171963 6.163851 4.913750 3.115238 33 H 6.208876 2.657521 5.894363 4.682812 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547821 6.047822 6.851441 37 H 4.410461 8.649392 11.383071 6.625188 7.512208 38 H 6.753028 10.705029 12.721823 8.011599 9.059313 39 H 7.106788 9.642580 9.787479 5.758532 7.679958 40 H 4.915186 7.283269 7.966891 3.581689 5.776622 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889336 43 H 7.269944 2.557587 4.499282 5.745264 5.020498 44 H 3.696819 2.323813 6.411252 3.345480 2.051439 45 H 3.625000 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409631 2.567399 5.213756 47 H 3.538313 4.576944 6.401321 3.903342 5.931480 48 H 4.648429 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807054 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863072 0.000000 11 C 2.201369 1.318663 5.760548 11.720509 2.082952 12 C 2.440317 3.587320 3.289151 9.910042 3.468047 13 C 3.198274 4.419701 2.953873 9.960628 4.224013 14 C 4.643560 5.818264 2.463259 10.008176 5.715086 15 C 5.691009 6.889053 3.133091 10.287462 6.726700 16 C 4.971825 6.463479 1.301537 8.865644 6.189144 17 C 6.463585 8.097478 2.300814 7.744380 7.716070 18 C 5.740947 7.617439 1.376349 6.843735 7.045210 19 C 8.882513 11.095705 6.465057 1.159414 9.992926 20 C 6.220587 8.289062 2.455744 5.377781 7.515916 21 C 7.229135 9.254639 3.729608 4.819514 8.482334 22 C 7.971931 10.079877 4.867802 3.501348 9.181071 23 C 7.830849 10.036744 5.070826 2.586422 9.011803 24 C 6.911009 9.155691 4.228669 3.501567 8.108666 25 C 6.047392 8.245406 2.849237 4.820622 7.316358 26 C 3.621221 4.165704 4.409946 11.310338 4.258508 27 C 4.000623 4.543401 5.167418 11.524357 4.469927 28 C 4.962908 4.962430 6.510107 12.848690 5.124470 29 C 5.550282 5.068306 7.178618 13.908600 5.572717 30 C 5.279970 4.722847 6.658383 13.739969 5.398608 31 C 4.366311 4.258631 5.336317 12.503010 4.761809 32 H 2.094531 2.144697 6.883076 10.891968 1.077440 33 H 3.224363 2.147002 6.088902 12.467747 3.140536 34 H 3.497419 5.417426 1.961285 8.143398 4.744709 35 H 5.063376 5.866714 3.314892 10.914406 6.005883 36 H 7.351171 8.954548 3.340556 7.705689 8.582067 37 H 7.624991 9.511951 4.075903 5.620153 8.858131 38 H 8.841544 10.899572 5.825722 3.483165 10.018525 39 H 7.088696 9.347350 4.861796 3.484090 8.221030 40 H 5.505056 7.690727 2.492032 5.631990 6.768372 41 H 3.954400 4.918970 4.919419 10.749336 4.542442 42 H 6.461640 5.754126 8.247093 14.916451 6.338490 43 H 6.035234 5.191581 7.413516 14.629783 6.057067 44 H 3.283772 3.899713 3.763611 10.633706 4.107086 45 H 2.618480 4.195364 2.695686 8.930844 3.814519 46 H 5.622647 7.074760 2.924635 9.531965 6.711150 47 H 6.651933 7.841406 3.442854 10.486376 7.718215 48 H 5.879845 6.795544 4.132811 11.228167 6.761065 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892108 2.503808 1.499649 2.477763 17 C 7.054192 4.644517 4.772230 3.903888 4.682932 18 C 6.703037 4.263518 4.238387 3.656513 4.326015 19 C 10.730336 8.835919 8.881149 8.881423 9.192134 20 C 7.544413 5.242674 5.249809 4.912714 5.438196 21 C 8.531362 6.309998 6.508872 6.131034 6.725131 22 C 9.485453 7.381138 7.567840 7.321310 7.829420 23 C 9.563963 7.548595 7.585015 7.508316 7.869331 24 C 8.698297 6.686725 6.541366 6.558238 6.809072 25 C 7.652505 5.486561 5.287175 5.200074 5.508875 26 C 3.289677 2.527683 1.516852 2.516192 3.004265 27 C 4.022775 3.635859 2.525835 3.555051 3.567980 28 C 4.603280 4.771020 3.793505 4.696191 4.572095 29 C 4.614922 5.106160 4.334264 5.072575 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702421 4.709090 5.898186 34 H 4.704741 2.636486 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584716 5.821973 4.936892 5.688607 37 H 8.707642 6.489544 6.815499 6.306820 7.009122 38 H 10.311787 8.253930 8.534809 8.253649 8.805287 39 H 9.001659 7.130935 6.869964 7.025350 7.144870 40 H 7.109983 4.979815 4.552368 4.566400 4.737604 41 H 4.531358 3.894747 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037385 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213121 46 H 6.183694 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828120 7.187916 6.530281 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877215 8.739280 29 C 6.522924 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910536 12.682272 9.047104 31 C 4.500106 6.782037 6.560216 11.426407 7.714700 32 H 7.059239 8.501425 7.732768 10.104723 8.038735 33 H 5.474123 7.182606 7.017599 11.440360 8.010743 34 H 2.470340 4.214162 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580276 2.144399 41 H 4.847960 7.102641 6.268699 9.801421 6.920524 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601618 13.555054 9.808998 44 H 3.044605 4.662545 4.599586 9.535372 5.743999 45 H 2.631777 3.929865 3.455210 7.854302 4.314527 46 H 2.745160 4.782388 4.140481 8.473146 5.014411 47 H 2.699092 4.526498 4.395810 9.382253 5.560887 48 H 3.427878 5.713612 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999570 7.885035 6.674437 27 C 8.706657 9.618990 9.369390 8.139044 7.046759 28 C 10.083644 11.000474 10.732937 9.484248 8.412851 29 C 10.820406 11.833988 11.694233 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316500 9.085671 31 C 8.923648 10.050473 10.126483 9.084960 7.825986 32 H 8.966061 9.529743 9.243978 8.345849 7.705023 33 H 8.978186 10.028518 10.214693 9.380342 8.252591 34 H 5.149255 6.027633 5.844141 4.703370 3.517863 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286433 9.087107 8.705377 7.418611 6.423749 42 H 11.894966 12.899887 12.734367 11.525825 10.396851 43 H 10.990512 12.148161 12.253517 11.212314 9.951650 44 H 6.707963 7.877692 8.206614 7.445469 6.197641 45 H 5.310507 6.356008 6.568106 5.796633 4.630866 46 H 6.362732 7.338471 7.212650 6.061760 4.842051 47 H 6.749220 7.894683 8.044768 7.085180 5.784599 48 H 7.780702 8.868336 8.852767 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138602 5.137605 5.712810 6.259538 6.255113 33 H 3.393945 4.307564 4.737217 4.448573 3.558041 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234994 8.256596 9.528859 9.938520 9.113533 37 H 8.326263 9.154265 10.513622 11.135772 10.472804 38 H 10.034504 10.646450 12.028843 12.830296 12.335242 39 H 8.101018 8.172768 9.469657 10.584645 10.536090 40 H 5.845609 6.097646 7.445853 8.444692 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176235 5.237017 4.263454 45 H 3.443755 4.433333 5.668846 6.124752 5.451763 46 H 3.360047 3.611735 4.716626 5.485263 5.324355 47 H 3.995953 4.611067 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717544 0.000000 33 H 2.932064 4.152755 0.000000 34 H 4.416203 5.388319 5.246282 0.000000 35 H 2.804265 7.004574 4.399249 3.488746 0.000000 36 H 7.763671 9.348855 8.016666 5.250537 5.199776 37 H 9.098729 9.414934 9.050774 5.696817 6.828832 38 H 10.984095 10.351106 10.832905 7.057648 8.936629 39 H 9.377308 8.350058 9.752810 4.963895 8.038060 40 H 7.067235 7.169690 7.724648 2.690974 5.585012 41 H 3.358322 5.064617 5.006852 3.154355 4.414025 42 H 3.376736 6.943110 5.222342 6.904331 5.947166 43 H 2.129381 6.933826 3.785100 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255572 46 H 4.353285 7.438489 6.392000 2.552901 3.054031 47 H 4.500954 8.579677 6.691650 3.837275 2.508571 48 H 3.199576 7.595242 5.774960 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138264 7.348364 5.422638 42 H 10.993724 12.213776 13.900968 11.566658 9.466212 43 H 9.610343 11.099118 13.062652 11.485657 9.182389 44 H 5.522559 6.719480 8.685136 7.983052 5.777124 45 H 4.826487 5.503177 7.206608 6.318409 4.272167 46 H 5.800006 6.802142 8.358523 6.287364 3.970878 47 H 5.429670 6.936612 8.818339 7.499815 5.133154 48 H 6.718201 8.072402 9.857022 7.990545 5.625149 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246482 4.715573 0.000000 45 H 4.478319 7.181636 6.118503 1.767085 0.000000 46 H 3.371505 6.436928 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906411 48 H 3.315796 5.104010 4.705298 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499223019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100701949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000024 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3141 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005705 0.000002233 2 9 0.000002926 0.000004241 0.000002035 3 9 -0.000002774 -0.000002428 -0.000001248 4 8 -0.000001013 -0.000001355 -0.000000664 5 7 0.000004402 -0.000001463 0.000000454 6 7 0.000004492 -0.000003722 -0.000001074 7 7 0.000007683 -0.000003040 -0.000000152 8 7 -0.000001410 0.000001241 0.000000323 9 7 -0.000003570 -0.000007508 -0.000003296 10 6 0.000006240 -0.000004430 -0.000001136 11 6 0.000006663 -0.000001189 0.000000137 12 6 0.000003187 0.000000750 0.000000659 13 6 0.000000198 0.000000886 0.000000382 14 6 -0.000001090 0.000003192 0.000001046 15 6 -0.000004071 0.000003338 0.000000766 16 6 -0.000000994 0.000003239 0.000001098 17 6 -0.000000169 0.000004065 0.000001565 18 6 -0.000001172 0.000001688 0.000000550 19 6 -0.000003313 -0.000005881 -0.000002697 20 6 -0.000001644 -0.000000225 -0.000000319 21 6 -0.000000844 -0.000000036 -0.000000103 22 6 -0.000001416 -0.000001858 -0.000000847 23 6 -0.000002655 -0.000003996 -0.000001827 24 6 -0.000003444 -0.000004224 -0.000002106 25 6 -0.000002946 -0.000002352 -0.000001279 26 6 0.000000050 0.000000888 0.000000335 27 6 -0.000001335 -0.000000840 -0.000000442 28 6 -0.000001338 -0.000000697 -0.000000624 29 6 -0.000000107 0.000001005 0.000000458 30 6 0.000001361 0.000002707 0.000001309 31 6 0.000001543 0.000002581 0.000001138 32 1 0.000006549 -0.000006734 -0.000001767 33 1 0.000006838 0.000000907 0.000001142 34 1 -0.000001339 -0.000001199 -0.000000624 35 1 -0.000000094 0.000004770 0.000001827 36 1 0.000000134 0.000004863 0.000001874 37 1 0.000000167 0.000001582 0.000000623 38 1 -0.000000775 -0.000001701 -0.000000782 39 1 -0.000004441 -0.000005871 -0.000002804 40 1 -0.000003533 -0.000002540 -0.000001402 41 1 -0.000002269 -0.000002304 -0.000001123 42 1 -0.000000181 0.000001043 0.000000388 43 1 0.000002426 0.000004165 0.000001895 44 1 0.000004168 0.000002348 0.000001434 45 1 0.000003118 0.000000037 0.000000377 46 1 -0.000005074 0.000001778 0.000000065 47 1 -0.000005010 0.000005067 0.000001352 48 1 -0.000004252 0.000003509 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007683 RMS 0.000002804 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 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 2.05D-11 DEPred=-2.33D-11 R=-8.78D-01 Trust test=-8.78D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.63279025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.730093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103222 6.706999 2 9 0 -1.697907 11.030886 3.033305 3 9 0 2.321188 9.169571 -0.074192 4 8 0 1.177294 8.315303 4.492415 5 7 0 1.079629 11.286696 4.980751 6 7 0 2.365459 11.070335 5.325381 7 7 0 2.158512 13.025112 4.211845 8 7 0 -0.480522 7.326305 6.511776 9 7 0 3.577080 4.015014 12.028550 10 6 0 2.968286 12.140121 4.843987 11 6 0 0.977191 12.448408 4.315604 12 6 0 0.046905 10.313822 5.240870 13 6 0 0.063475 9.133617 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262540 7.089613 3.487111 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170523 7.374879 8.072314 18 6 0 -0.877208 7.027844 7.795481 19 6 0 2.820744 4.525151 11.313038 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209388 6.270671 10.078580 22 6 0 0.686353 5.659766 10.934053 23 6 0 1.889813 5.153191 10.432535 24 6 0 2.181387 5.264875 9.070365 25 6 0 1.275718 5.875522 8.223207 26 6 0 0.192781 9.629641 2.811920 27 6 0 1.221352 9.171552 1.995047 28 6 0 1.317745 9.627872 0.693663 29 6 0 0.424139 10.533342 0.153394 30 6 0 -0.604220 11.000346 0.960182 31 6 0 -0.697887 10.542415 2.259047 32 1 0 4.028990 12.289467 4.960085 33 1 0 0.037398 12.824332 3.946926 34 1 0 0.991749 7.854001 5.328315 35 1 0 -2.085141 8.975118 4.125329 36 1 0 -2.727347 7.232261 8.982048 37 1 0 -1.127611 6.672409 10.482503 38 1 0 0.464460 5.577829 11.987984 39 1 0 3.110705 4.872375 8.683957 40 1 0 1.494925 5.956757 7.169170 41 1 0 1.937661 8.464639 2.381742 42 1 0 0.534640 10.864768 -0.868142 43 1 0 -1.328743 11.713576 0.596319 44 1 0 -0.907562 10.831541 5.209468 45 1 0 0.199139 9.921071 6.243317 46 1 0 -0.412136 6.452177 3.721682 47 1 0 -2.178083 6.518170 3.627627 48 1 0 -1.197704 7.387438 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382609 3.401865 5.619265 3.012836 0.000000 6 N 6.202010 4.665416 5.724531 3.113803 1.348681 7 N 7.487690 4.498650 5.767302 4.819108 2.185703 8 N 2.551100 5.225486 7.390682 2.793616 4.523583 9 N 9.328367 12.568308 13.214503 9.002488 10.430057 10 C 7.364408 5.126629 5.781988 4.237981 2.077032 11 C 6.296990 3.287827 5.641579 4.141722 1.342568 12 C 3.966836 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991130 5.463717 2.909595 5.033113 16 C 1.731159 4.206428 7.104367 2.955923 4.301197 17 C 1.711866 6.243506 9.474278 4.990787 5.951769 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458481 12.308095 7.974151 9.425913 20 C 3.975438 7.546973 9.488399 4.770951 6.242648 21 C 4.688189 8.631989 10.857542 6.108080 7.267044 22 C 6.059616 9.846595 11.669313 6.984812 8.201146 23 C 6.749029 10.107801 11.256496 6.766953 8.246103 24 C 6.283988 9.205536 9.944301 5.592043 7.362143 25 C 4.971898 7.896538 8.988359 4.458815 6.311321 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929562 30 C 6.833866 2.344125 3.602732 4.781205 4.368331 31 C 5.531242 1.355772 4.055061 3.669369 3.334845 32 H 8.283907 6.172021 6.163951 4.913742 3.115238 33 H 6.208896 2.657524 5.894265 4.682762 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359799 6.090116 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851415 37 H 4.410464 8.649399 11.383050 6.625167 7.512178 38 H 6.753030 10.705043 12.721798 8.011583 9.059300 39 H 7.106786 9.642607 9.787461 5.758546 7.680007 40 H 4.915182 7.283291 7.966880 3.581710 5.776668 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889362 43 H 7.269942 2.557587 4.499282 5.745263 5.020531 44 H 3.696815 2.323805 6.411243 3.345481 2.051440 45 H 3.624952 3.890328 6.706621 2.569229 2.057734 46 H 4.223791 4.805377 5.409616 2.567402 5.213749 47 H 3.538337 4.576942 6.401314 3.903345 5.931481 48 H 4.648442 3.724836 4.678730 3.271878 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688093 0.000000 9 N 9.807041 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152123 10.863054 0.000000 11 C 2.201369 1.318663 5.760559 11.720541 2.082952 12 C 2.440317 3.587320 3.289170 9.910081 3.468047 13 C 3.198292 4.419692 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691025 6.889048 3.133078 10.287432 6.726711 16 C 4.971807 6.463477 1.301537 8.865643 6.189130 17 C 6.463526 8.097462 2.300814 7.744381 7.716021 18 C 5.740907 7.617431 1.376349 6.843734 7.045176 19 C 8.882497 11.095713 6.465055 1.159414 9.992906 20 C 6.220553 8.289058 2.455743 5.377781 7.515883 21 C 7.229074 9.254620 3.729607 4.819514 8.482277 22 C 7.971878 10.079863 4.867800 3.501348 9.181019 23 C 7.830827 10.036748 5.070825 2.586422 9.011779 24 C 6.911017 9.155710 4.228668 3.501566 8.108668 25 C 6.047397 8.245422 2.849236 4.820621 7.316359 26 C 3.621273 4.165707 4.409947 11.310340 4.258548 27 C 4.000686 4.543390 5.167413 11.524345 4.469971 28 C 4.962985 4.962432 6.510101 12.848675 5.124536 29 C 5.550363 5.068332 7.178615 13.908593 5.572798 30 C 5.280043 4.722888 6.658384 13.739975 5.398687 31 C 4.366371 4.258664 5.336321 12.503020 4.761870 32 H 2.094531 2.144697 6.883053 10.891923 1.077440 33 H 3.224362 2.147002 6.088924 12.467801 3.140536 34 H 3.497412 5.417400 1.961282 8.143396 4.744691 35 H 5.063388 5.866730 3.314893 10.914407 6.005900 36 H 7.351102 8.954528 3.340556 7.705690 8.582009 37 H 7.624906 9.511918 4.075902 5.620154 8.858053 38 H 8.841476 10.899550 5.825721 3.483166 10.018459 39 H 7.088732 9.347383 4.861795 3.484089 8.221057 40 H 5.505094 7.690758 2.492031 5.631990 6.768401 41 H 3.954451 4.918940 4.919410 10.749315 4.542467 42 H 6.461725 5.754156 8.247088 14.916442 6.338578 43 H 6.035306 5.191638 7.413519 14.629794 6.057151 44 H 3.283767 3.899720 3.763649 10.633764 4.107086 45 H 2.618465 4.195366 2.695704 8.930896 3.814510 46 H 5.622656 7.074741 2.924619 9.531928 6.711149 47 H 6.651943 7.841406 3.442835 10.486334 7.718224 48 H 5.879877 6.795544 4.132801 11.228139 6.761091 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439259 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866812 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054195 4.644507 4.772223 3.903889 4.682937 18 C 6.703047 4.263528 4.238387 3.656512 4.326009 19 C 10.730367 8.835956 8.881157 8.881418 9.192106 20 C 7.544430 5.242695 5.249812 4.912711 5.438181 21 C 8.531371 6.310007 6.508869 6.131032 6.725122 22 C 9.485468 7.381155 7.567840 7.321308 7.829405 23 C 9.563990 7.548629 7.585022 7.508312 7.869306 24 C 8.698333 6.686772 6.541380 6.558234 6.809041 25 C 7.652536 5.486604 5.287189 5.200069 5.508846 26 C 3.289653 2.527684 1.516853 2.516191 3.004261 27 C 4.022734 3.635860 2.525835 3.555049 3.567975 28 C 4.603244 4.771023 3.793505 4.696188 4.572088 29 C 4.614904 5.106164 4.334264 5.072573 5.081124 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707940 32 H 3.123155 4.454101 5.118974 6.635846 7.563626 33 H 1.077243 2.824365 3.702388 4.709081 5.898158 34 H 4.704718 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918806 5.584703 5.821966 4.936893 5.688615 37 H 8.707640 6.489537 6.815489 6.306819 7.009121 38 H 10.311798 8.253940 8.534805 8.253647 8.805275 39 H 9.001703 7.130993 6.869984 7.025345 7.144832 40 H 7.110022 4.979871 4.552390 4.566395 4.737567 41 H 4.531307 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037374 43 H 4.437386 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663874 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183668 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686161 3.498510 2.163458 1.088352 48 H 5.818373 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828116 7.187909 6.530273 10.534328 7.363071 28 C 6.071573 8.466906 7.874883 11.877201 8.739270 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782037 6.560219 11.426417 7.714705 32 H 7.059220 8.501359 7.732718 10.104676 8.038683 33 H 5.474137 7.182637 7.017631 11.440412 8.010783 34 H 2.470335 4.214149 3.203504 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801401 6.920509 42 H 7.580114 9.971409 9.579857 13.921141 10.586345 43 H 6.474606 8.684664 8.601622 13.555065 9.809005 44 H 3.044624 4.662560 4.599619 9.535428 5.744042 45 H 2.631763 3.929837 3.455212 7.854351 4.314551 46 H 2.745161 4.782395 4.140473 8.473112 5.014393 47 H 2.699090 4.526506 4.395799 9.382214 5.560865 48 H 3.427878 5.713617 5.374971 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706643 9.618976 9.369379 8.139037 7.046755 28 C 10.083631 11.000459 10.732924 9.484238 8.412844 29 C 10.820399 11.833980 11.694227 10.505096 9.356407 30 C 10.279635 11.387075 11.407668 10.316507 9.085677 31 C 8.923650 10.050478 10.126492 9.084972 7.825996 32 H 8.965977 9.529661 9.243929 8.345834 7.705009 33 H 8.978226 10.028563 10.214742 9.380390 8.252634 34 H 5.149241 6.027622 5.844138 4.703377 3.517871 35 H 6.802476 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705357 7.418597 6.423738 42 H 11.894958 12.899878 12.734359 11.525819 10.396846 43 H 10.990516 12.148167 12.253526 11.212325 9.951659 44 H 6.707997 7.877733 8.206668 7.445529 6.197698 45 H 5.310513 6.356028 6.568150 5.796695 4.630923 46 H 6.362719 7.338452 7.212619 6.061721 4.842015 47 H 6.749208 7.894663 8.044733 7.085134 5.784557 48 H 7.780693 8.868322 8.852744 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138656 5.137673 5.712906 6.259649 6.255213 33 H 3.393882 4.307480 4.737126 4.448492 3.557982 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256589 9.528854 9.938517 9.113532 37 H 8.326254 9.154248 10.513606 11.135763 10.472801 38 H 10.034498 10.646433 12.028826 12.830287 12.335242 39 H 8.101029 8.172765 9.469649 10.584643 10.536099 40 H 5.845621 6.097647 7.445850 8.444692 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197660 5.176225 5.237006 4.263443 45 H 3.443757 4.433340 5.668855 6.124758 5.451765 46 H 3.360039 3.611724 4.716612 5.485247 5.324342 47 H 3.995951 4.611064 5.522609 5.912990 5.448138 48 H 2.664144 3.038879 3.795286 4.214906 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717619 0.000000 33 H 2.932017 4.152755 0.000000 34 H 4.416203 5.388300 5.246256 0.000000 35 H 2.804265 7.004593 4.399255 3.488743 0.000000 36 H 7.763670 9.348776 8.016703 5.250524 5.199779 37 H 9.098727 9.414827 9.050810 5.696797 6.828835 38 H 10.984097 10.351007 10.832950 7.057633 8.936632 39 H 9.377324 8.350073 9.752860 4.963909 8.038059 40 H 7.067248 7.169711 7.724689 2.690997 5.585010 41 H 3.358322 5.064664 5.006768 3.154350 4.414026 42 H 3.376736 6.943233 5.222262 6.904329 5.947166 43 H 2.129381 6.933932 3.785061 6.532442 4.530475 44 H 2.971960 5.153377 2.541295 3.533731 2.451195 45 H 4.130997 4.682280 3.705199 2.395461 3.255555 46 H 4.353275 7.438494 6.391961 2.552895 3.054031 47 H 4.500949 8.579689 6.691635 3.837268 2.508573 48 H 3.199566 7.595280 5.774918 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844790 10.138239 7.348354 5.422634 42 H 10.993721 12.213766 13.900958 11.566654 9.466209 43 H 9.610345 11.099120 13.062658 11.485670 9.182399 44 H 5.522571 6.719501 8.685172 7.983120 5.777187 45 H 4.826455 5.503159 7.206618 6.318486 4.272241 46 H 5.800015 6.802139 8.358508 6.287317 3.970831 47 H 5.429682 6.936614 8.818325 7.499760 5.133099 48 H 6.718208 8.072401 9.857011 7.990509 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715562 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436912 6.187922 4.651643 4.331919 47 H 4.720203 6.816430 6.074739 4.766719 4.906400 48 H 3.315799 5.103998 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494361869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095840936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000026 0.000013 -0.000014 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2723 401. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 0.000005703 0.000002200 2 9 0.000002876 0.000004369 0.000001991 3 9 -0.000002737 -0.000002432 -0.000001301 4 8 -0.000001144 -0.000001322 -0.000000631 5 7 0.000005153 -0.000001037 -0.000000324 6 7 0.000004781 -0.000003738 -0.000000655 7 7 0.000007122 -0.000003172 -0.000000440 8 7 -0.000001522 0.000001296 0.000000305 9 7 -0.000003725 -0.000007426 -0.000003358 10 6 0.000006242 -0.000005061 -0.000000988 11 6 0.000006201 -0.000000615 0.000000716 12 6 0.000003102 0.000000385 0.000000552 13 6 0.000000322 0.000000651 0.000000274 14 6 -0.000001188 0.000003171 0.000001138 15 6 -0.000004046 0.000003457 0.000000877 16 6 -0.000000799 0.000003109 0.000001141 17 6 -0.000000358 0.000004021 0.000001490 18 6 -0.000001015 0.000001752 0.000000505 19 6 -0.000003114 -0.000005933 -0.000002654 20 6 -0.000001619 -0.000000252 -0.000000258 21 6 -0.000000895 -0.000000025 -0.000000131 22 6 -0.000001351 -0.000001900 -0.000000948 23 6 -0.000002698 -0.000003991 -0.000001903 24 6 -0.000003451 -0.000004225 -0.000001984 25 6 -0.000002894 -0.000002372 -0.000001253 26 6 0.000000268 0.000000826 0.000000365 27 6 -0.000001205 -0.000000886 -0.000000542 28 6 -0.000001390 -0.000000802 -0.000000264 29 6 -0.000000038 0.000001049 0.000000312 30 6 0.000001376 0.000002785 0.000001132 31 6 0.000001336 0.000002681 0.000001243 32 1 0.000006666 -0.000006698 -0.000001818 33 1 0.000006907 0.000000862 0.000001218 34 1 -0.000001323 -0.000001173 -0.000000610 35 1 -0.000000147 0.000004777 0.000001831 36 1 0.000000120 0.000004877 0.000001921 37 1 0.000000160 0.000001569 0.000000634 38 1 -0.000000798 -0.000001708 -0.000000723 39 1 -0.000004457 -0.000005837 -0.000002800 40 1 -0.000003516 -0.000002516 -0.000001408 41 1 -0.000002350 -0.000002236 -0.000001195 42 1 -0.000000200 0.000001059 0.000000377 43 1 0.000002422 0.000004166 0.000001914 44 1 0.000004002 0.000002356 0.000001370 45 1 0.000003171 0.000000116 0.000000453 46 1 -0.000005066 0.000001763 0.000000072 47 1 -0.000005021 0.000005043 0.000001335 48 1 -0.000004257 0.000003511 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000064 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=-2.73D-11 R=-8.66D-01 Trust test=-8.66D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.54636840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955688D-03 Quartic linear search produced a step of -0.73983. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85427 0.00000 -0.00000 0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 -0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A59 2.09446 0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 0.00000 2.08218 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 -0.00000 0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 -0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 -0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 -0.00000 0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 -0.00001 -0.00000 -0.00001 1.24383 D6 -0.85097 0.00000 -0.00001 -0.00000 -0.00001 -0.85099 D7 -2.93424 -0.00000 -0.00001 -0.00000 -0.00001 -2.93425 D8 0.00645 -0.00000 -0.00000 0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 0.00000 -0.00000 3.07606 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0.00000 3.13376 D102 -0.00913 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 -0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 -0.00000 0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 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 0.000027 0.000004 NO Predicted change in Energy=-2.732975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706989 2 9 0 -1.697890 11.030895 3.033324 3 9 0 2.321183 9.169576 -0.074199 4 8 0 1.177293 8.315278 4.492404 5 7 0 1.079640 11.286685 4.980742 6 7 0 2.365483 11.070313 5.325314 7 7 0 2.158492 13.025122 4.211842 8 7 0 -0.480522 7.326304 6.511777 9 7 0 3.577078 4.015042 12.028571 10 6 0 2.968292 12.140112 4.843925 11 6 0 0.977175 12.448417 4.315635 12 6 0 0.046925 10.313805 5.240876 13 6 0 0.063482 9.133604 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262553 7.089614 3.487105 16 6 0 -1.427920 7.895399 5.824342 17 6 0 -2.170533 7.374859 8.072306 18 6 0 -0.877212 7.027836 7.795479 19 6 0 2.820742 4.525172 11.313055 20 6 0 0.069092 6.385300 8.712484 21 6 0 -0.209403 6.270658 10.078579 22 6 0 0.686338 5.659761 10.934057 23 6 0 1.889810 5.153205 10.432547 24 6 0 2.181394 5.264899 9.070380 25 6 0 1.275725 5.875539 8.223217 26 6 0 0.192787 9.629637 2.811922 27 6 0 1.221352 9.171547 1.995042 28 6 0 1.317745 9.627878 0.693662 29 6 0 0.424145 10.533359 0.153404 30 6 0 -0.604208 11.000365 0.960198 31 6 0 -0.697876 10.542424 2.259059 32 1 0 4.029001 12.289454 4.959983 33 1 0 0.037368 12.824353 3.947005 34 1 0 0.991751 7.853981 5.328308 35 1 0 -2.085136 8.975123 4.125333 36 1 0 -2.727361 7.232234 8.982036 37 1 0 -1.127635 6.672381 10.482496 38 1 0 0.464437 5.577814 11.987986 39 1 0 3.110721 4.872415 8.683978 40 1 0 1.494940 5.956784 7.169183 41 1 0 1.937657 8.464626 2.381729 42 1 0 0.534646 10.864794 -0.868130 43 1 0 -1.328727 11.713603 0.596342 44 1 0 -0.907545 10.831520 5.209491 45 1 0 0.199176 9.921049 6.243319 46 1 0 -0.412156 6.452169 3.721674 47 1 0 -2.178102 6.518181 3.627618 48 1 0 -1.197713 7.387443 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647026 4.215468 4.784577 0.000000 5 N 5.382629 3.401843 5.619254 3.012851 0.000000 6 N 6.202051 4.665380 5.724466 3.113801 1.348681 7 N 7.487702 4.498614 5.767309 4.819139 2.185702 8 N 2.551100 5.225477 7.390689 2.793615 4.523581 9 N 9.328367 12.568291 13.214520 9.002489 10.430047 10 C 7.364440 5.126586 5.781936 4.237995 2.077032 11 C 6.296991 3.287804 5.641613 4.141755 1.342568 12 C 3.966854 2.903770 5.893346 2.414964 1.442451 13 C 3.993455 2.856060 4.868962 1.405054 2.493537 14 C 2.844650 3.066402 5.789334 2.437354 3.822663 15 C 3.752965 3.991132 5.463725 2.909592 5.033112 16 C 1.731160 4.206424 7.104371 2.955925 4.301202 17 C 1.711866 6.243503 9.474284 4.990794 5.951787 18 C 2.538383 6.275039 8.760629 4.097414 5.467157 19 C 8.171579 11.458464 12.308111 7.974152 9.425904 20 C 3.975438 7.546962 9.488409 4.770954 6.242650 21 C 4.688188 8.631979 10.857555 6.108089 7.267056 22 C 6.059615 9.846583 11.669328 6.984819 8.201153 23 C 6.749029 10.107786 11.256511 6.766955 8.246098 24 C 6.283988 9.205520 9.944314 5.592038 7.362126 25 C 4.971899 7.896523 8.988369 4.458809 6.311306 26 C 5.204128 2.363726 3.615442 2.349641 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833868 2.344126 3.602732 4.781205 4.368307 31 C 5.531246 1.355772 4.055061 3.669369 3.334823 32 H 8.283946 6.171973 6.163868 4.913750 3.115238 33 H 6.208879 2.657521 5.894343 4.682803 2.125880 34 H 4.138696 4.753304 5.717102 0.972602 3.451373 35 H 2.844897 2.359797 6.090117 3.348669 4.011340 36 H 2.442361 7.132798 10.547819 6.047818 6.851436 37 H 4.410462 8.649393 11.383064 6.625180 7.512200 38 H 6.753029 10.705032 12.721815 8.011593 9.059312 39 H 7.106787 9.642588 9.787473 5.758536 7.679981 40 H 4.915184 7.283275 7.966888 3.581695 5.776642 41 H 6.501272 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269943 2.557587 4.499282 5.745263 5.020503 44 H 3.696817 2.323811 6.411250 3.345481 2.051439 45 H 3.624990 3.890332 6.706613 2.569225 2.057735 46 H 4.223777 4.805379 5.409630 2.567401 5.213756 47 H 3.538319 4.576940 6.401321 3.903343 5.931480 48 H 4.648433 3.724840 4.678734 3.271872 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688096 0.000000 9 N 9.807062 12.012293 7.606812 0.000000 10 C 1.318932 1.355930 6.152137 10.863081 0.000000 11 C 2.201369 1.318663 5.760552 11.720525 2.082952 12 C 2.440317 3.587320 3.289156 9.910055 3.468047 13 C 3.198277 4.419700 2.953873 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008175 5.715088 15 C 5.691013 6.889053 3.133087 10.287452 6.726703 16 C 4.971822 6.463480 1.301537 8.865644 6.189142 17 C 6.463574 8.097476 2.300814 7.744381 7.716061 18 C 5.740942 7.617440 1.376349 6.843735 7.045207 19 C 8.882521 11.095717 6.465056 1.159414 9.992934 20 C 6.220586 8.289066 2.455743 5.377781 7.515915 21 C 7.229126 9.254638 3.729607 4.819514 8.482325 22 C 7.971925 10.079879 4.867801 3.501348 9.181066 23 C 7.830853 10.036754 5.070826 2.586422 9.011808 24 C 6.911023 9.155707 4.228669 3.501567 8.108679 25 C 6.047404 8.245419 2.849237 4.820622 7.316370 26 C 3.621229 4.165704 4.409945 11.310337 4.258515 27 C 4.000633 4.543399 5.167416 11.524352 4.469934 28 C 4.962920 4.962430 6.510105 12.848684 5.124481 29 C 5.550295 5.068310 7.178617 13.908596 5.572730 30 C 5.279982 4.722854 6.658382 13.739970 5.398622 31 C 4.366321 4.258637 5.336317 12.503012 4.761819 32 H 2.094531 2.144697 6.883075 10.891973 1.077440 33 H 3.224362 2.147002 6.088908 12.467767 3.140536 34 H 3.497419 5.417423 1.961283 8.143396 4.744708 35 H 5.063377 5.866716 3.314892 10.914406 6.005885 36 H 7.351158 8.954544 3.340556 7.705689 8.582056 37 H 7.624973 9.511943 4.075903 5.620153 8.858114 38 H 8.841534 10.899570 5.825721 3.483165 10.018515 39 H 7.088719 9.347372 4.861796 3.484090 8.221053 40 H 5.505078 7.690746 2.492031 5.631990 6.768393 41 H 3.954407 4.918964 4.919417 10.749328 4.542446 42 H 6.461653 5.754130 8.247091 14.916447 6.338505 43 H 6.035245 5.191591 7.413516 14.629786 6.057081 44 H 3.283771 3.899715 3.763620 10.633723 4.107086 45 H 2.618478 4.195365 2.695693 8.930861 3.814517 46 H 5.622650 7.074758 2.924630 9.531952 6.711152 47 H 6.651936 7.841406 3.442850 10.486363 7.718217 48 H 5.879850 6.795543 4.132808 11.228157 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644515 4.772228 3.903889 4.682933 18 C 6.703042 4.263522 4.238386 3.656512 4.326013 19 C 10.730351 8.835931 8.881151 8.881421 9.192125 20 C 7.544421 5.242681 5.249810 4.912713 5.438191 21 C 8.531366 6.310001 6.508870 6.131033 6.725128 22 C 9.485460 7.381144 7.567839 7.321309 7.829416 23 C 9.563976 7.548607 7.585017 7.508315 7.869323 24 C 8.698315 6.686741 6.541370 6.558237 6.809062 25 C 7.652520 5.486575 5.287179 5.200072 5.508865 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022766 3.635859 2.525835 3.555051 3.567980 28 C 4.603272 4.771020 3.793505 4.696191 4.572094 29 C 4.614917 5.106160 4.334264 5.072575 5.081131 30 C 3.982033 4.384010 3.832054 4.406799 4.702408 31 C 3.266207 3.081919 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118963 6.635839 7.563613 33 H 1.077243 2.824366 3.702415 4.709087 5.898180 34 H 4.704738 2.636488 1.919518 2.479502 3.009348 35 H 4.634407 2.753578 2.157479 1.089607 2.153862 36 H 7.918804 5.584713 5.821971 4.936893 5.688609 37 H 8.707640 6.489541 6.815495 6.306820 7.009122 38 H 10.311792 8.253933 8.534807 8.253649 8.805283 39 H 9.001680 7.130955 6.869971 7.025348 7.144858 40 H 7.110002 4.979834 4.552375 4.566398 4.737592 41 H 4.531347 3.894746 2.722407 3.780366 3.654293 42 H 5.438301 6.153163 5.413615 6.115860 6.037382 43 H 4.437372 5.042177 4.676267 5.095393 5.453638 44 H 2.639224 1.086291 2.183262 2.663866 4.134550 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183690 4.175040 2.772093 2.157870 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818385 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722771 10.258215 6.734810 27 C 4.828119 7.187914 6.530278 10.534335 7.363077 28 C 6.071576 8.466910 7.874888 11.877210 8.739276 29 C 6.522923 8.911649 8.507852 12.898830 9.517894 30 C 5.829169 8.135094 7.910536 12.682273 9.047104 31 C 4.500105 6.782037 6.560216 11.426409 7.714701 32 H 7.059236 8.501413 7.732761 10.104726 8.038730 33 H 5.474125 7.182612 7.017607 11.440379 8.010755 34 H 2.470339 4.214158 3.203510 7.088256 3.802759 35 H 2.117633 4.259899 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847959 7.102639 6.268695 9.801414 6.920519 42 H 7.580116 9.971411 9.579860 13.921146 10.586348 43 H 6.474605 8.684663 8.601619 13.555057 9.809000 44 H 3.044608 4.662548 4.599594 9.535389 5.744010 45 H 2.631776 3.929860 3.455213 7.854319 4.314536 46 H 2.745159 4.782389 4.140478 8.473134 5.014404 47 H 2.699092 4.526501 4.395808 9.382242 5.560881 48 H 3.427878 5.713614 5.374974 10.150558 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053871 8.999570 7.885036 6.674438 27 C 8.706652 9.618984 9.369386 8.139041 7.046757 28 C 10.083639 11.000469 10.732932 9.484244 8.412848 29 C 10.820403 11.833984 11.694230 10.505097 9.356408 30 C 10.279634 11.387072 11.407664 10.316502 9.085672 31 C 8.923647 10.050474 10.126485 9.084963 7.825988 32 H 8.966047 9.529731 9.243979 8.345860 7.705033 33 H 8.978196 10.028531 10.214710 9.380360 8.252607 34 H 5.149249 6.027628 5.844139 4.703371 3.517865 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286426 9.087099 8.705370 7.418605 6.423745 42 H 11.894963 12.899883 12.734364 11.525823 10.396849 43 H 10.990512 12.148162 12.253519 11.212317 9.951652 44 H 6.707972 7.877703 8.206630 7.445487 6.197658 45 H 5.310510 6.356015 6.568121 5.796654 4.630886 46 H 6.362727 7.338464 7.212639 6.061746 4.842038 47 H 6.749218 7.894679 8.044758 7.085167 5.784587 48 H 7.780699 8.868331 8.852759 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137617 5.712826 6.259557 6.255131 33 H 3.393932 4.307547 4.737199 4.448557 3.558029 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038914 36 H 7.234993 8.256595 9.528858 9.938520 9.113533 37 H 8.326259 9.154258 10.513616 11.135768 10.472802 38 H 10.034501 10.646444 12.028836 12.830292 12.335241 39 H 8.101021 8.172767 9.469654 10.584644 10.536093 40 H 5.845613 6.097646 7.445852 8.444691 8.270165 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176232 5.237015 4.263451 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360046 3.611734 4.716624 5.485259 5.324352 47 H 3.995952 4.611068 5.522614 5.912995 5.448141 48 H 2.664145 3.038881 3.795291 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717558 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388317 5.246278 0.000000 35 H 2.804264 7.004577 4.399249 3.488745 0.000000 36 H 7.763671 9.348840 8.016674 5.250533 5.199777 37 H 9.098727 9.414911 9.050781 5.696809 6.828833 38 H 10.984095 10.351089 10.832917 7.057642 8.936630 39 H 9.377313 8.350080 9.752832 4.963899 8.038059 40 H 7.067238 7.169710 7.724665 2.690982 5.585011 41 H 3.358322 5.064624 5.006836 3.154354 4.414026 42 H 3.376736 6.943131 5.222325 6.904331 5.947166 43 H 2.129381 6.933845 3.785092 6.532442 4.530475 44 H 2.971967 5.153378 2.541282 3.533720 2.451190 45 H 4.130997 4.682291 3.705187 2.395452 3.255568 46 H 4.353282 7.438493 6.391993 2.552901 3.054031 47 H 4.500950 8.579680 6.691645 3.837275 2.508571 48 H 3.199572 7.595250 5.774950 3.652591 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844805 10.138255 7.348360 5.422636 42 H 10.993724 12.213772 13.900964 11.566656 9.466210 43 H 9.610344 11.099117 13.062653 11.485661 9.182391 44 H 5.522562 6.719483 8.685145 7.983073 5.777143 45 H 4.826481 5.503172 7.206612 6.318435 4.272193 46 H 5.800007 6.802141 8.358518 6.287348 3.970862 47 H 5.429673 6.936614 8.818336 7.499798 5.133137 48 H 6.718202 8.072402 9.857018 7.990532 5.625138 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371507 6.436924 6.187931 4.651637 4.331922 47 H 4.720208 6.816436 6.074742 4.766711 4.906410 48 H 3.315799 5.104006 4.705292 4.427656 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498216218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099695160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= 0.000007 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000021 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1634 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000122 0.000005736 0.000002230 2 9 0.000002892 0.000004314 0.000002013 3 9 -0.000002762 -0.000002430 -0.000001266 4 8 -0.000001049 -0.000001292 -0.000000638 5 7 0.000004760 -0.000001244 0.000000106 6 7 0.000004627 -0.000003722 -0.000000778 7 7 0.000007448 -0.000003120 -0.000000287 8 7 -0.000001475 0.000001224 0.000000304 9 7 -0.000003646 -0.000007471 -0.000003325 10 6 0.000006229 -0.000004707 -0.000001074 11 6 0.000006409 -0.000000970 0.000000341 12 6 0.000003172 0.000000596 0.000000590 13 6 0.000000216 0.000000803 0.000000316 14 6 -0.000001094 0.000003184 0.000001110 15 6 -0.000004038 0.000003383 0.000000815 16 6 -0.000000932 0.000003176 0.000001125 17 6 -0.000000234 0.000004020 0.000001518 18 6 -0.000001106 0.000001740 0.000000547 19 6 -0.000003179 -0.000005927 -0.000002650 20 6 -0.000001634 -0.000000233 -0.000000298 21 6 -0.000000848 -0.000000023 -0.000000118 22 6 -0.000001411 -0.000001868 -0.000000886 23 6 -0.000002707 -0.000003977 -0.000001871 24 6 -0.000003444 -0.000004223 -0.000002087 25 6 -0.000002932 -0.000002377 -0.000001262 26 6 0.000000140 0.000000854 0.000000345 27 6 -0.000001283 -0.000000860 -0.000000488 28 6 -0.000001369 -0.000000732 -0.000000484 29 6 -0.000000058 0.000001011 0.000000398 30 6 0.000001353 0.000002749 0.000001230 31 6 0.000001462 0.000002611 0.000001171 32 1 0.000006606 -0.000006734 -0.000001791 33 1 0.000006869 0.000000894 0.000001175 34 1 -0.000001349 -0.000001211 -0.000000630 35 1 -0.000000126 0.000004752 0.000001825 36 1 0.000000123 0.000004875 0.000001895 37 1 0.000000163 0.000001584 0.000000631 38 1 -0.000000780 -0.000001700 -0.000000755 39 1 -0.000004448 -0.000005861 -0.000002797 40 1 -0.000003525 -0.000002532 -0.000001401 41 1 -0.000002310 -0.000002272 -0.000001160 42 1 -0.000000191 0.000001049 0.000000383 43 1 0.000002423 0.000004167 0.000001897 44 1 0.000004124 0.000002375 0.000001432 45 1 0.000003139 0.000000039 0.000000387 46 1 -0.000005069 0.000001777 0.000000066 47 1 -0.000005014 0.000005060 0.000001354 48 1 -0.000004260 0.000003514 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000017 Search for a local minimum. Step number 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= -7.41D-11 DEPred=-2.73D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.09010942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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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 0.000022 0.000004 NO Predicted change in Energy=-1.010386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706996 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321188 9.169575 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079630 11.286692 4.980750 6 7 0 2.365463 11.070329 5.325367 7 7 0 2.158505 13.025114 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577080 4.015021 12.028555 10 6 0 2.968285 12.140119 4.843975 11 6 0 0.977185 12.448410 4.315614 12 6 0 0.046909 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262541 7.089611 3.487108 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170524 7.374876 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820744 4.525156 11.313042 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270674 10.078580 22 6 0 0.686352 5.659771 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181386 5.264875 9.070367 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995045 28 6 0 1.317746 9.627876 0.693663 29 6 0 0.424141 10.533348 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697885 10.542418 2.259050 32 1 0 4.028991 12.289465 4.960063 33 1 0 0.037389 12.824336 3.946947 34 1 0 0.991750 7.853995 5.328313 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727349 7.232258 8.982045 37 1 0 -1.127611 6.672414 10.482502 38 1 0 0.464459 5.577837 11.987986 39 1 0 3.110704 4.872375 8.683960 40 1 0 1.494923 5.956753 7.169171 41 1 0 1.937661 8.464637 2.381738 42 1 0 0.534642 10.864777 -0.868139 43 1 0 -1.328739 11.713584 0.596325 44 1 0 -0.907559 10.831534 5.209474 45 1 0 0.199147 9.921063 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178086 6.518171 3.627623 48 1 0 -1.197704 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382610 3.401860 5.619262 3.012840 0.000000 6 N 6.202017 4.665408 5.724516 3.113802 1.348681 7 N 7.487689 4.498641 5.767304 4.819115 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002488 10.430053 10 C 7.364412 5.126618 5.781976 4.237984 2.077032 11 C 6.296986 3.287821 5.641588 4.141730 1.342568 12 C 3.966837 2.903772 5.893348 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951770 18 C 2.538383 6.275044 8.760623 4.097411 5.467149 19 C 8.171579 11.458476 12.308100 7.974151 9.425909 20 C 3.975438 7.546970 9.488402 4.770951 6.242647 21 C 4.688189 8.631984 10.857544 6.108081 7.267041 22 C 6.059615 9.846590 11.669316 6.984812 8.201142 23 C 6.749029 10.107796 11.256500 6.766954 8.246100 24 C 6.283988 9.205534 9.944306 5.592043 7.362141 25 C 4.971898 7.896536 8.988364 4.458815 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833865 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283913 6.172010 6.163931 4.913744 3.115238 33 H 6.208888 2.657523 5.894284 4.682772 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011346 36 H 2.442361 7.132798 10.547815 6.047811 6.851416 37 H 4.410464 8.649393 11.383052 6.625167 7.512174 38 H 6.753030 10.705037 12.721801 8.011583 9.059295 39 H 7.106786 9.642605 9.787468 5.758547 7.680006 40 H 4.915183 7.283291 7.966886 3.581711 5.776669 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269941 2.557587 4.499282 5.745264 5.020525 44 H 3.696812 2.323807 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805379 5.409621 2.567402 5.213751 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648442 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688093 0.000000 9 N 9.807044 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152127 10.863058 0.000000 11 C 2.201369 1.318663 5.760557 11.720536 2.082952 12 C 2.440317 3.587320 3.289167 9.910074 3.468046 13 C 3.198289 4.419694 2.953877 9.960635 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691022 6.889049 3.133079 10.287436 6.726709 16 C 4.971810 6.463476 1.301537 8.865643 6.189132 17 C 6.463534 8.097461 2.300814 7.744381 7.716027 18 C 5.740913 7.617431 1.376349 6.843734 7.045181 19 C 8.882501 11.095712 6.465056 1.159414 9.992910 20 C 6.220558 8.289057 2.455743 5.377781 7.515889 21 C 7.229079 9.254617 3.729607 4.819514 8.482281 22 C 7.971883 10.079860 4.867800 3.501348 9.181024 23 C 7.830831 10.036748 5.070825 2.586422 9.011784 24 C 6.911021 9.155712 4.228668 3.501567 8.108674 25 C 6.047402 8.245425 2.849237 4.820622 7.316365 26 C 3.621263 4.165706 4.409947 11.310339 4.258540 27 C 4.000674 4.543392 5.167414 11.524347 4.469962 28 C 4.962970 4.962431 6.510103 12.848678 5.124523 29 C 5.550348 5.068326 7.178616 13.908594 5.572782 30 C 5.280029 4.722880 6.658384 13.739974 5.398672 31 C 4.366359 4.258657 5.336320 12.503018 4.761858 32 H 2.094531 2.144697 6.883059 10.891933 1.077440 33 H 3.224362 2.147002 6.088920 12.467792 3.140536 34 H 3.497414 5.417406 1.961282 8.143396 4.744695 35 H 5.063386 5.866727 3.314893 10.914407 6.005896 36 H 7.351111 8.954527 3.340556 7.705690 8.582015 37 H 7.624912 9.511913 4.075901 5.620154 8.858056 38 H 8.841481 10.899545 5.825720 3.483166 10.018463 39 H 7.088736 9.347387 4.861796 3.484089 8.221063 40 H 5.505099 7.690763 2.492031 5.631990 6.768408 41 H 3.954441 4.918946 4.919413 10.749319 4.542462 42 H 6.461708 5.754150 8.247090 14.916444 6.338561 43 H 6.035292 5.191627 7.413519 14.629792 6.057135 44 H 3.283768 3.899719 3.763641 10.633753 4.107086 45 H 2.618467 4.195365 2.695701 8.930886 3.814511 46 H 5.622655 7.074745 2.924620 9.531933 6.711150 47 H 6.651941 7.841406 3.442837 10.486341 7.718222 48 H 5.879871 6.795544 4.132802 11.228142 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682937 18 C 6.703044 4.263524 4.238386 3.656512 4.326010 19 C 10.730362 8.835949 8.881156 8.881419 9.192110 20 C 7.544426 5.242690 5.249811 4.912712 5.438183 21 C 8.531363 6.310001 6.508867 6.131032 6.725124 22 C 9.485460 7.381148 7.567838 7.321307 7.829408 23 C 9.563985 7.548622 7.585020 7.508313 7.869309 24 C 8.698331 6.686766 6.541379 6.558235 6.809044 25 C 7.652535 5.486599 5.287188 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004263 27 C 4.022742 3.635860 2.525835 3.555050 3.567977 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454100 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702394 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584702 5.821966 4.936893 5.688615 37 H 8.707630 6.489530 6.815487 6.306818 7.009123 38 H 10.311788 8.253933 8.534803 8.253647 8.805278 39 H 9.001703 7.130987 6.869984 7.025346 7.144836 40 H 7.110024 4.979868 4.552390 4.566396 4.737570 41 H 4.531317 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437383 5.042180 4.676268 5.095392 5.453635 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466907 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560217 11.426415 7.714704 32 H 7.059223 8.501368 7.732726 10.104686 8.038692 33 H 5.474133 7.182627 7.017623 11.440402 8.010774 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044619 4.662554 4.599610 9.535417 5.744032 45 H 2.631765 3.929839 3.455210 7.854342 4.314545 46 H 2.745160 4.782394 4.140474 8.473116 5.014395 47 H 2.699091 4.526507 4.395802 9.382221 5.560869 48 H 3.427878 5.713617 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369381 8.139040 7.046757 28 C 10.083631 11.000461 10.732927 9.484242 8.412847 29 C 10.820398 11.833980 11.694228 10.505098 9.356409 30 C 10.279633 11.387072 11.407667 10.316507 9.085678 31 C 8.923647 10.050475 10.126490 9.084971 7.825996 32 H 8.965987 9.529671 9.243939 8.345844 7.705019 33 H 8.978213 10.028550 10.214733 9.380385 8.252630 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705361 7.418601 6.423742 42 H 11.894958 12.899878 12.734361 11.525822 10.396849 43 H 10.990513 12.148164 12.253524 11.212325 9.951659 44 H 6.707986 7.877722 8.206657 7.445520 6.197690 45 H 5.310507 6.356020 6.568141 5.796686 4.630916 46 H 6.362722 7.338455 7.212623 6.061724 4.842018 47 H 6.749213 7.894668 8.044738 7.085140 5.784562 48 H 7.780695 8.868324 8.852746 7.736729 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137659 5.712887 6.259627 6.255194 33 H 3.393894 4.307496 4.737143 4.448508 3.557994 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326251 9.154248 10.513606 11.135761 10.472798 38 H 10.034496 10.646434 12.028827 12.830286 12.335239 39 H 8.101030 8.172769 9.469654 10.584647 10.536101 40 H 5.845623 6.097651 7.445854 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237009 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611728 4.716617 5.485252 5.324346 47 H 3.995952 4.611065 5.522611 5.912993 5.448140 48 H 2.664145 3.038879 3.795288 4.214910 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717604 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388304 5.246262 0.000000 35 H 2.804265 7.004589 4.399254 3.488744 0.000000 36 H 7.763669 9.348787 8.016691 5.250526 5.199778 37 H 9.098723 9.414836 9.050793 5.696797 6.828834 38 H 10.984094 10.351016 10.832934 7.057634 8.936630 39 H 9.377324 8.350083 9.752858 4.963910 8.038060 40 H 7.067250 7.169720 7.724689 2.690998 5.585011 41 H 3.358322 5.064655 5.006784 3.154351 4.414025 42 H 3.376736 6.943208 5.222277 6.904329 5.947166 43 H 2.129381 6.933911 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255558 46 H 4.353278 7.438494 6.391969 2.552895 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508572 48 H 3.199569 7.595273 5.774927 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348359 5.422639 42 H 10.993721 12.213765 13.900958 11.566658 9.466213 43 H 9.610344 11.099115 13.062653 11.485671 9.182400 44 H 5.522565 6.719489 8.685160 7.983112 5.777181 45 H 4.826457 5.503154 7.206610 6.318477 4.272235 46 H 5.800014 6.802141 8.358511 6.287321 3.970834 47 H 5.429682 6.936617 8.818330 7.499765 5.133103 48 H 6.718208 8.072402 9.857013 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436917 6.187927 4.651641 4.331919 47 H 4.720204 6.816433 6.074741 4.766717 4.906401 48 H 3.315798 5.104002 4.705288 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495886851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097365881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2895. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3555 3307. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000110 0.000005702 0.000002208 2 9 0.000002904 0.000004325 0.000002003 3 9 -0.000002738 -0.000002435 -0.000001293 4 8 -0.000001092 -0.000001335 -0.000000669 5 7 0.000004965 -0.000001181 -0.000000133 6 7 0.000004658 -0.000003689 -0.000000777 7 7 0.000007279 -0.000003100 -0.000000393 8 7 -0.000001472 0.000001331 0.000000315 9 7 -0.000003699 -0.000007439 -0.000003356 10 6 0.000006257 -0.000004913 -0.000001048 11 6 0.000006372 -0.000000781 0.000000628 12 6 0.000003107 0.000000478 0.000000563 13 6 0.000000269 0.000000684 0.000000306 14 6 -0.000001186 0.000003172 0.000001114 15 6 -0.000004052 0.000003438 0.000000846 16 6 -0.000000828 0.000003129 0.000001112 17 6 -0.000000332 0.000004057 0.000001524 18 6 -0.000001049 0.000001697 0.000000508 19 6 -0.000003148 -0.000005929 -0.000002645 20 6 -0.000001621 -0.000000262 -0.000000270 21 6 -0.000000897 -0.000000018 -0.000000139 22 6 -0.000001364 -0.000001893 -0.000000921 23 6 -0.000002682 -0.000003995 -0.000001890 24 6 -0.000003441 -0.000004225 -0.000002001 25 6 -0.000002927 -0.000002347 -0.000001264 26 6 0.000000209 0.000000838 0.000000370 27 6 -0.000001236 -0.000000875 -0.000000511 28 6 -0.000001371 -0.000000789 -0.000000331 29 6 -0.000000069 0.000001044 0.000000338 30 6 0.000001380 0.000002765 0.000001178 31 6 0.000001362 0.000002672 0.000001233 32 1 0.000006636 -0.000006689 -0.000001804 33 1 0.000006896 0.000000872 0.000001207 34 1 -0.000001330 -0.000001178 -0.000000611 35 1 -0.000000137 0.000004780 0.000001829 36 1 0.000000123 0.000004871 0.000001908 37 1 0.000000166 0.000001564 0.000000629 38 1 -0.000000794 -0.000001713 -0.000000732 39 1 -0.000004449 -0.000005846 -0.000002802 40 1 -0.000003519 -0.000002520 -0.000001408 41 1 -0.000002322 -0.000002258 -0.000001174 42 1 -0.000000196 0.000001056 0.000000378 43 1 0.000002427 0.000004162 0.000001915 44 1 0.000004018 0.000002366 0.000001384 45 1 0.000003156 0.000000089 0.000000443 46 1 -0.000005066 0.000001763 0.000000069 47 1 -0.000005019 0.000005044 0.000001335 48 1 -0.000004257 0.000003508 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002802 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 0.000000035 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= 3.46D-11 DEPred=-1.01D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.27260597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000026 0.000004 NO Predicted change in Energy=-1.232559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103198 6.706987 2 9 0 -1.697888 11.030898 3.033327 3 9 0 2.321179 9.169577 -0.074203 4 8 0 1.177293 8.315275 4.492401 5 7 0 1.079642 11.286681 4.980743 6 7 0 2.365486 11.070308 5.325313 7 7 0 2.158495 13.025118 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577079 4.015051 12.028576 10 6 0 2.968295 12.140106 4.843924 11 6 0 0.977177 12.448415 4.315639 12 6 0 0.046927 10.313801 5.240876 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262554 7.089614 3.487103 16 6 0 -1.427920 7.895397 5.824340 17 6 0 -2.170534 7.374856 8.072304 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820743 4.525179 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209406 6.270655 10.078578 22 6 0 0.686336 5.659760 10.934057 23 6 0 1.889811 5.153209 10.432549 24 6 0 2.181397 5.264907 9.070383 25 6 0 1.275728 5.875544 8.223219 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221350 9.171547 1.995040 28 6 0 1.317742 9.627880 0.693660 29 6 0 0.424143 10.533363 0.153404 30 6 0 -0.604209 11.000369 0.960199 31 6 0 -0.697876 10.542426 2.259060 32 1 0 4.029005 12.289447 4.959980 33 1 0 0.037370 12.824353 3.947012 34 1 0 0.991751 7.853978 5.328304 35 1 0 -2.085137 8.975123 4.125332 36 1 0 -2.727362 7.232232 8.982034 37 1 0 -1.127640 6.672374 10.482494 38 1 0 0.464432 5.577811 11.987986 39 1 0 3.110727 4.872426 8.683983 40 1 0 1.494945 5.956791 7.169186 41 1 0 1.937654 8.464624 2.381725 42 1 0 0.534644 10.864799 -0.868130 43 1 0 -1.328726 11.713609 0.596346 44 1 0 -0.907542 10.831518 5.209494 45 1 0 0.199179 9.921044 6.243318 46 1 0 -0.412157 6.452168 3.721671 47 1 0 -2.178103 6.518180 3.627616 48 1 0 -1.197715 7.387443 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382630 3.401842 5.619255 3.012851 0.000000 6 N 6.202052 4.665380 5.724466 3.113800 1.348681 7 N 7.487702 4.498612 5.767310 4.819138 2.185702 8 N 2.551100 5.225477 7.390690 2.793617 4.523579 9 N 9.328367 12.568290 13.214525 9.002491 10.430040 10 C 7.364441 5.126584 5.781935 4.237994 2.077032 11 C 6.296991 3.287803 5.641616 4.141756 1.342568 12 C 3.966855 2.903771 5.893346 2.414964 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301201 17 C 1.711866 6.243503 9.474285 4.990795 5.951787 18 C 2.538383 6.275038 8.760630 4.097416 5.467155 19 C 8.171579 11.458463 12.308115 7.974154 9.425898 20 C 3.975438 7.546961 9.488411 4.770955 6.242647 21 C 4.688188 8.631979 10.857558 6.108092 7.267055 22 C 6.059615 9.846582 11.669331 6.984821 8.201151 23 C 6.749029 10.107784 11.256514 6.766957 8.246092 24 C 6.283989 9.205518 9.944317 5.592039 7.362118 25 C 4.971899 7.896521 8.988372 4.458810 6.311300 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352223 3.613472 2.343372 2.640446 3.661735 28 C 7.503066 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833868 2.344126 3.602732 4.781205 4.368307 31 C 5.531246 1.355772 4.055061 3.669369 3.334823 32 H 8.283948 6.171972 6.163866 4.913749 3.115238 33 H 6.208878 2.657521 5.894348 4.682804 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132798 10.547819 6.047819 6.851436 37 H 4.410462 8.649393 11.383067 6.625183 7.512202 38 H 6.753029 10.705031 12.721818 8.011596 9.059311 39 H 7.106788 9.642586 9.787476 5.758535 7.679971 40 H 4.915185 7.283274 7.966890 3.581694 5.776633 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269943 2.557587 4.499282 5.745263 5.020503 44 H 3.696817 2.323812 6.411251 3.345480 2.051439 45 H 3.624991 3.890332 6.706613 2.569224 2.057736 46 H 4.223777 4.805382 5.409629 2.567399 5.213755 47 H 3.538318 4.576944 6.401320 3.903342 5.931480 48 H 4.648432 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688094 0.000000 9 N 9.807056 12.012285 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863074 0.000000 11 C 2.201369 1.318663 5.760550 11.720517 2.082952 12 C 2.440317 3.587320 3.289154 9.910050 3.468047 13 C 3.198277 4.419700 2.953874 9.960630 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133088 10.287456 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097475 2.300814 7.744381 7.716062 18 C 5.740941 7.617438 1.376349 6.843735 7.045206 19 C 8.882514 11.095710 6.465057 1.159414 9.992927 20 C 6.220583 8.289063 2.455743 5.377781 7.515912 21 C 7.229126 9.254637 3.729608 4.819514 8.482325 22 C 7.971924 10.079876 4.867801 3.501348 9.181064 23 C 7.830848 10.036748 5.070826 2.586422 9.011803 24 C 6.911014 9.155698 4.228669 3.501567 8.108670 25 C 6.047396 8.245412 2.849237 4.820622 7.316362 26 C 3.621229 4.165704 4.409946 11.310338 4.258514 27 C 4.000633 4.543399 5.167417 11.524355 4.469933 28 C 4.962920 4.962430 6.510106 12.848687 5.124480 29 C 5.550294 5.068309 7.178618 13.908599 5.572729 30 C 5.279981 4.722853 6.658383 13.739971 5.398620 31 C 4.366320 4.258636 5.336317 12.503012 4.761818 32 H 2.094531 2.144697 6.883074 10.891966 1.077440 33 H 3.224363 2.147002 6.088906 12.467759 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063378 5.866716 3.314892 10.914406 6.005886 36 H 7.351159 8.954544 3.340556 7.705689 8.582057 37 H 7.624976 9.511945 4.075903 5.620153 8.858118 38 H 8.841534 10.899569 5.825722 3.483165 10.018516 39 H 7.088708 9.347361 4.861796 3.484090 8.221040 40 H 5.505067 7.690736 2.492032 5.631990 6.768382 41 H 3.954408 4.918965 4.919418 10.749332 4.542446 42 H 6.461653 5.754130 8.247092 14.916450 6.338503 43 H 6.035245 5.191589 7.413516 14.629785 6.057079 44 H 3.283771 3.899715 3.763618 10.633717 4.107086 45 H 2.618478 4.195365 2.695690 8.930855 3.814517 46 H 5.622649 7.074757 2.924631 9.531957 6.711151 47 H 6.651935 7.841406 3.442850 10.486367 7.718216 48 H 5.879850 6.795544 4.132809 11.228161 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644515 4.772228 3.903888 4.682933 18 C 6.703039 4.263520 4.238387 3.656512 4.326014 19 C 10.730344 8.835927 8.881151 8.881422 9.192128 20 C 7.544417 5.242678 5.249810 4.912713 5.438193 21 C 8.531364 6.310000 6.508871 6.131034 6.725129 22 C 9.485456 7.381141 7.567840 7.321310 7.829417 23 C 9.563970 7.548602 7.585017 7.508315 7.869326 24 C 8.698307 6.686735 6.541369 6.558238 6.809066 25 C 7.652513 5.486570 5.287178 5.200073 5.508869 26 C 3.289673 2.527683 1.516852 2.516192 3.004264 27 C 4.022769 3.635859 2.525834 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614919 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384010 3.832055 4.406800 4.702411 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702416 4.709088 5.898182 34 H 4.704738 2.636488 1.919518 2.479502 3.009346 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584713 5.821972 4.936893 5.688609 37 H 8.707641 6.489542 6.815497 6.306820 7.009122 38 H 10.311790 8.253932 8.534809 8.253649 8.805284 39 H 9.001670 7.130947 6.869969 7.025349 7.144862 40 H 7.109993 4.979827 4.552373 4.566399 4.737597 41 H 4.531350 3.894746 2.722406 3.780366 3.654291 42 H 5.438303 6.153163 5.413616 6.115860 6.037383 43 H 4.437372 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846470 4.213120 46 H 6.183690 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187914 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911649 8.507852 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059236 8.501414 7.732760 10.104720 8.038728 33 H 5.474125 7.182610 7.017604 11.440371 8.010751 34 H 2.470339 4.214159 3.203511 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268697 9.801418 6.920521 42 H 7.580116 9.971411 9.579861 13.921148 10.586350 43 H 6.474605 8.684663 8.601619 13.555057 9.809000 44 H 3.044608 4.662547 4.599591 9.535383 5.744006 45 H 2.631775 3.929860 3.455211 7.854312 4.314532 46 H 2.745160 4.782389 4.140479 8.473139 5.014407 47 H 2.699092 4.526500 4.395808 9.382246 5.560882 48 H 3.427878 5.713614 5.374975 10.150562 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885037 6.674438 27 C 8.706654 9.618987 9.369388 8.139043 7.046759 28 C 10.083641 11.000471 10.732935 9.484246 8.412850 29 C 10.820404 11.833986 11.694232 10.505099 9.356409 30 C 10.279635 11.387073 11.407665 10.316502 9.085672 31 C 8.923648 10.050474 10.126485 9.084963 7.825988 32 H 8.966049 9.529731 9.243974 8.345851 7.705025 33 H 8.978193 10.028526 10.214703 9.380352 8.252600 34 H 5.149252 6.027631 5.844141 4.703372 3.517865 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286429 9.087103 8.705373 7.418608 6.423747 42 H 11.894965 12.899885 12.734366 11.525824 10.396850 43 H 10.990512 12.148162 12.253519 11.212317 9.951652 44 H 6.707969 7.877700 8.206624 7.445480 6.197652 45 H 5.310508 6.356012 6.568115 5.796646 4.630878 46 H 6.362729 7.338467 7.212644 6.061751 4.842043 47 H 6.749218 7.894679 8.044761 7.085171 5.784591 48 H 7.780700 8.868333 8.852762 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138610 5.137615 5.712824 6.259555 6.255128 33 H 3.393935 4.307551 4.737203 4.448561 3.558032 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528858 9.938519 9.113532 37 H 8.326261 9.154261 10.513618 11.135770 10.472803 38 H 10.034503 10.646447 12.028839 12.830294 12.335242 39 H 8.101021 8.172768 9.469656 10.584645 10.536093 40 H 5.845612 6.097647 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611734 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717556 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388316 5.246278 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348841 8.016670 5.250535 5.199777 37 H 9.098728 9.414916 9.050779 5.696813 6.828833 38 H 10.984095 10.351091 10.832913 7.057645 8.936629 39 H 9.377312 8.350067 9.752822 4.963898 8.038060 40 H 7.067238 7.169699 7.724657 2.690979 5.585012 41 H 3.358322 5.064624 5.006839 3.154354 4.414025 42 H 3.376736 6.943129 5.222330 6.904331 5.947166 43 H 2.129381 6.933842 3.785094 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705186 2.395450 3.255569 46 H 4.353283 7.438490 6.391994 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595248 5.774954 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844809 10.138259 7.348362 5.422637 42 H 10.993723 12.213774 13.900966 11.566658 9.466212 43 H 9.610343 11.099118 13.062653 11.485660 9.182391 44 H 5.522560 6.719483 8.685142 7.983065 5.777136 45 H 4.826481 5.503173 7.206610 6.318425 4.272182 46 H 5.800008 6.802142 8.358520 6.287354 3.970868 47 H 5.429673 6.936613 8.818337 7.499804 5.133143 48 H 6.718202 8.072401 9.857019 7.990537 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371505 6.436926 6.187934 4.651637 4.331920 47 H 4.720206 6.816437 6.074745 4.766712 4.906409 48 H 3.315796 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498293703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099772652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000013 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2177 1088. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000118 0.000005706 0.000002224 2 9 0.000002912 0.000004264 0.000002028 3 9 -0.000002776 -0.000002425 -0.000001255 4 8 -0.000001051 -0.000001350 -0.000000627 5 7 0.000004533 -0.000001410 0.000000373 6 7 0.000004544 -0.000003734 -0.000001036 7 7 0.000007604 -0.000003047 -0.000000184 8 7 -0.000001449 0.000001218 0.000000315 9 7 -0.000003587 -0.000007495 -0.000003299 10 6 0.000006236 -0.000004538 -0.000001086 11 6 0.000006575 -0.000001106 0.000000190 12 6 0.000003175 0.000000692 0.000000652 13 6 0.000000237 0.000000869 0.000000360 14 6 -0.000001103 0.000003194 0.000001075 15 6 -0.000004069 0.000003356 0.000000783 16 6 -0.000000958 0.000003222 0.000001112 17 6 -0.000000192 0.000004042 0.000001550 18 6 -0.000001145 0.000001727 0.000000546 19 6 -0.000003297 -0.000005887 -0.000002701 20 6 -0.000001640 -0.000000222 -0.000000312 21 6 -0.000000846 -0.000000042 -0.000000098 22 6 -0.000001402 -0.000001865 -0.000000864 23 6 -0.000002665 -0.000003989 -0.000001848 24 6 -0.000003453 -0.000004224 -0.000002085 25 6 -0.000002924 -0.000002364 -0.000001271 26 6 0.000000086 0.000000879 0.000000332 27 6 -0.000001313 -0.000000850 -0.000000469 28 6 -0.000001348 -0.000000711 -0.000000571 29 6 -0.000000089 0.000001011 0.000000436 30 6 0.000001367 0.000002717 0.000001273 31 6 0.000001519 0.000002592 0.000001153 32 1 0.000006561 -0.000006733 -0.000001781 33 1 0.000006835 0.000000905 0.000001145 34 1 -0.000001330 -0.000001193 -0.000000632 35 1 -0.000000101 0.000004769 0.000001826 36 1 0.000000134 0.000004863 0.000001881 37 1 0.000000164 0.000001585 0.000000627 38 1 -0.000000778 -0.000001700 -0.000000775 39 1 -0.000004445 -0.000005864 -0.000002803 40 1 -0.000003531 -0.000002536 -0.000001403 41 1 -0.000002286 -0.000002289 -0.000001136 42 1 -0.000000185 0.000001045 0.000000389 43 1 0.000002422 0.000004170 0.000001896 44 1 0.000004150 0.000002348 0.000001426 45 1 0.000003127 0.000000053 0.000000379 46 1 -0.000005073 0.000001776 0.000000066 47 1 -0.000005010 0.000005063 0.000001349 48 1 -0.000004254 0.000003509 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007604 RMS 0.000002803 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 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= -5.18D-11 DEPred=-1.23D-11 R= 4.21D+00 Trust test= 4.21D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.61533451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00003 -0.00003 2.79721 D16 0.75027 -0.00000 0.00000 -0.00003 -0.00003 0.75024 D17 1.70802 -0.00000 0.00000 -0.00003 -0.00003 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.314612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706997 2 9 0 -1.697904 11.030888 3.033309 3 9 0 2.321187 9.169573 -0.074194 4 8 0 1.177294 8.315298 4.492413 5 7 0 1.079631 11.286693 4.980750 6 7 0 2.365463 11.070330 5.325370 7 7 0 2.158507 13.025113 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577080 4.015020 12.028554 10 6 0 2.968286 12.140119 4.843976 11 6 0 0.977187 12.448409 4.315611 12 6 0 0.046909 10.313818 5.240872 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374876 8.072312 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525156 11.313041 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270672 10.078580 22 6 0 0.686351 5.659769 10.934054 23 6 0 1.889813 5.153194 10.432537 24 6 0 2.181387 5.264877 9.070368 25 6 0 1.275718 5.875522 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693663 29 6 0 0.424140 10.533346 0.153396 30 6 0 -0.604218 11.000350 0.960185 31 6 0 -0.697885 10.542417 2.259049 32 1 0 4.028991 12.289465 4.960067 33 1 0 0.037392 12.824335 3.946942 34 1 0 0.991750 7.853997 5.328313 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232257 8.982046 37 1 0 -1.127613 6.672410 10.482502 38 1 0 0.464458 5.577832 11.987986 39 1 0 3.110706 4.872378 8.683960 40 1 0 1.494925 5.956757 7.169172 41 1 0 1.937661 8.464637 2.381739 42 1 0 0.534642 10.864775 -0.868139 43 1 0 -1.328740 11.713582 0.596323 44 1 0 -0.907560 10.831536 5.209473 45 1 0 0.199146 9.921065 6.243318 46 1 0 -0.412139 6.452175 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401861 5.619263 3.012839 0.000000 6 N 6.202016 4.665410 5.724519 3.113803 1.348681 7 N 7.487691 4.498643 5.767303 4.819114 2.185702 8 N 2.551100 5.225485 7.390684 2.793616 4.523583 9 N 9.328367 12.568305 13.214507 9.002488 10.430054 10 C 7.364412 5.126620 5.781978 4.237984 2.077032 11 C 6.296988 3.287822 5.641586 4.141728 1.342568 12 C 3.966838 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243505 9.474280 4.990788 5.951771 18 C 2.538383 6.275045 8.760623 4.097411 5.467150 19 C 8.171579 11.458477 12.308099 7.974151 9.425910 20 C 3.975438 7.546971 9.488401 4.770951 6.242647 21 C 4.688189 8.631986 10.857544 6.108081 7.267043 22 C 6.059615 9.846591 11.669316 6.984812 8.201144 23 C 6.749029 10.107797 11.256499 6.766954 8.246101 24 C 6.283988 9.205534 9.944305 5.592043 7.362140 25 C 4.971898 7.896536 8.988362 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833866 2.344125 3.602732 4.781205 4.368327 31 C 5.531242 1.355772 4.055061 3.669369 3.334841 32 H 8.283913 6.172012 6.163935 4.913744 3.115238 33 H 6.208891 2.657523 5.894280 4.682770 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011346 36 H 2.442361 7.132799 10.547814 6.047811 6.851417 37 H 4.410464 8.649396 11.383052 6.625168 7.512177 38 H 6.753030 10.705039 12.721801 8.011583 9.059298 39 H 7.106786 9.642605 9.787465 5.758546 7.680004 40 H 4.915183 7.283290 7.966884 3.581709 5.776666 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889358 43 H 7.269942 2.557587 4.499282 5.745263 5.020526 44 H 3.696814 2.323806 6.411245 3.345481 2.051440 45 H 3.624957 3.890329 6.706620 2.569228 2.057734 46 H 4.223789 4.805378 5.409619 2.567402 5.213750 47 H 3.538335 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807043 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152126 10.863057 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289168 9.910075 3.468047 13 C 3.198289 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287436 6.726709 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463533 8.097463 2.300814 7.744381 7.716027 18 C 5.740912 7.617432 1.376349 6.843734 7.045181 19 C 8.882500 11.095712 6.465056 1.159414 9.992909 20 C 6.220557 8.289058 2.455743 5.377781 7.515888 21 C 7.229080 9.254620 3.729607 4.819514 8.482282 22 C 7.971884 10.079862 4.867800 3.501348 9.181024 23 C 7.830830 10.036748 5.070825 2.586422 9.011783 24 C 6.911019 9.155710 4.228668 3.501567 8.108671 25 C 6.047400 8.245423 2.849236 4.820621 7.316363 26 C 3.621265 4.165706 4.409947 11.310339 4.258542 27 C 4.000676 4.543391 5.167414 11.524346 4.469964 28 C 4.962973 4.962431 6.510102 12.848677 5.124526 29 C 5.550351 5.068327 7.178616 13.908594 5.572785 30 C 5.280032 4.722882 6.658384 13.739974 5.398675 31 C 4.366362 4.258659 5.336320 12.503018 4.761860 32 H 2.094531 2.144697 6.883057 10.891931 1.077440 33 H 3.224362 2.147002 6.088921 12.467793 3.140536 34 H 3.497413 5.417404 1.961282 8.143396 4.744694 35 H 5.063386 5.866728 3.314893 10.914407 6.005897 36 H 7.351110 8.954529 3.340556 7.705690 8.582015 37 H 7.624913 9.511917 4.075902 5.620154 8.858059 38 H 8.841482 10.899548 5.825721 3.483166 10.018465 39 H 7.088732 9.347384 4.861795 3.484089 8.221059 40 H 5.505095 7.690759 2.492031 5.631990 6.768403 41 H 3.954443 4.918944 4.919412 10.749318 4.542463 42 H 6.461711 5.754151 8.247089 14.916443 6.338564 43 H 6.035295 5.191629 7.413519 14.629792 6.057138 44 H 3.283768 3.899719 3.763643 10.633755 4.107086 45 H 2.618467 4.195365 2.695702 8.930888 3.814511 46 H 5.622655 7.074744 2.924621 9.531933 6.711149 47 H 6.651942 7.841406 3.442837 10.486340 7.718222 48 H 5.879872 6.795544 4.132802 11.228142 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644507 4.772223 3.903889 4.682937 18 C 6.703045 4.263526 4.238386 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192110 20 C 7.544427 5.242692 5.249812 4.912712 5.438183 21 C 8.531366 6.310003 6.508868 6.131032 6.725123 22 C 9.485463 7.381151 7.567838 7.321308 7.829408 23 C 9.563986 7.548624 7.585021 7.508313 7.869309 24 C 8.698330 6.686766 6.541378 6.558234 6.809044 25 C 7.652534 5.486599 5.287188 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022741 3.635860 2.525835 3.555049 3.567976 28 C 4.603250 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406799 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635844 7.563623 33 H 1.077243 2.824366 3.702393 4.709083 5.898163 34 H 4.704722 2.636492 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584703 5.821966 4.936893 5.688615 37 H 8.707634 6.489534 6.815488 6.306818 7.009122 38 H 10.311792 8.253936 8.534804 8.253647 8.805278 39 H 9.001701 7.130987 6.869983 7.025346 7.144836 40 H 7.110021 4.979866 4.552389 4.566396 4.737570 41 H 4.531315 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037376 43 H 4.437384 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739272 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059222 8.501368 7.732725 10.104684 8.038690 33 H 5.474134 7.182630 7.017625 11.440404 8.010776 34 H 2.470335 4.214151 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920511 42 H 7.580114 9.971409 9.579858 13.921142 10.586346 43 H 6.474605 8.684664 8.601621 13.555063 9.809003 44 H 3.044621 4.662556 4.599613 9.535420 5.744034 45 H 2.631765 3.929840 3.455211 7.854344 4.314547 46 H 2.745160 4.782394 4.140474 8.473116 5.014395 47 H 2.699091 4.526506 4.395801 9.382220 5.560868 48 H 3.427878 5.713617 5.374971 10.150544 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885041 6.674443 27 C 8.706644 9.618977 9.369381 8.139039 7.046756 28 C 10.083632 11.000461 10.732926 9.484240 8.412846 29 C 10.820399 11.833980 11.694228 10.505097 9.356408 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965987 9.529671 9.243937 8.345840 7.705015 33 H 8.978217 10.028554 10.214735 9.380385 8.252630 34 H 5.149242 6.027622 5.844138 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705360 7.418600 6.423741 42 H 11.894958 12.899879 12.734360 11.525821 10.396848 43 H 10.990514 12.148165 12.253525 11.212324 9.951659 44 H 6.707990 7.877725 8.206659 7.445522 6.197691 45 H 5.310509 6.356023 6.568143 5.796687 4.630917 46 H 6.362722 7.338455 7.212623 6.061725 4.842019 47 H 6.749211 7.894667 8.044737 7.085140 5.784562 48 H 7.780695 8.868324 8.852746 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138648 5.137662 5.712891 6.259631 6.255198 33 H 3.393892 4.307493 4.737140 4.448505 3.557991 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326253 9.154249 10.513607 11.135762 10.472800 38 H 10.034497 10.646434 12.028827 12.830287 12.335240 39 H 8.101029 8.172767 9.469652 10.584645 10.536100 40 H 5.845621 6.097649 7.445852 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611726 4.716615 5.485250 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932024 4.152755 0.000000 34 H 4.416203 5.388304 5.246260 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763670 9.348786 8.016695 5.250525 5.199778 37 H 9.098725 9.414837 9.050799 5.696798 6.828834 38 H 10.984095 10.351017 10.832939 7.057634 8.936631 39 H 9.377323 8.350078 9.752857 4.963909 8.038060 40 H 7.067248 7.169715 7.724687 2.690997 5.585011 41 H 3.358322 5.064657 5.006781 3.154351 4.414025 42 H 3.376736 6.943213 5.222274 6.904329 5.947166 43 H 2.129381 6.933915 3.785067 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682282 3.705196 2.395460 3.255558 46 H 4.353277 7.438494 6.391967 2.552896 3.054031 47 H 4.500950 8.579688 6.691638 3.837269 2.508573 48 H 3.199568 7.595274 5.774925 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348357 5.422637 42 H 10.993722 12.213766 13.900958 11.566656 9.466211 43 H 9.610344 11.099117 13.062655 11.485670 9.182399 44 H 5.522567 6.719494 8.685164 7.983112 5.777181 45 H 4.826458 5.503157 7.206613 6.318477 4.272234 46 H 5.800015 6.802141 8.358511 6.287322 3.970835 47 H 5.429681 6.936616 8.818329 7.499765 5.133104 48 H 6.718207 8.072401 9.857013 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436915 6.187925 4.651642 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906401 48 H 3.315799 5.104001 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495404978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096884019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000016 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1365 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2177 1088. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000100 0.000005704 0.000002207 2 9 0.000002889 0.000004344 0.000001999 3 9 -0.000002740 -0.000002434 -0.000001293 4 8 -0.000001110 -0.000001327 -0.000000654 5 7 0.000005029 -0.000001102 -0.000000208 6 7 0.000004716 -0.000003724 -0.000000717 7 7 0.000007207 -0.000003149 -0.000000395 8 7 -0.000001491 0.000001314 0.000000310 9 7 -0.000003706 -0.000007438 -0.000003354 10 6 0.000006255 -0.000004957 -0.000001027 11 6 0.000006283 -0.000000719 0.000000634 12 6 0.000003115 0.000000450 0.000000563 13 6 0.000000291 0.000000681 0.000000296 14 6 -0.000001180 0.000003170 0.000001117 15 6 -0.000004049 0.000003441 0.000000858 16 6 -0.000000828 0.000003125 0.000001129 17 6 -0.000000333 0.000004044 0.000001507 18 6 -0.000001042 0.000001716 0.000000505 19 6 -0.000003130 -0.000005932 -0.000002645 20 6 -0.000001620 -0.000000254 -0.000000264 21 6 -0.000000891 -0.000000022 -0.000000134 22 6 -0.000001371 -0.000001891 -0.000000927 23 6 -0.000002691 -0.000003993 -0.000001891 24 6 -0.000003444 -0.000004222 -0.000002012 25 6 -0.000002911 -0.000002361 -0.000001261 26 6 0.000000230 0.000000833 0.000000366 27 6 -0.000001230 -0.000000878 -0.000000518 28 6 -0.000001378 -0.000000788 -0.000000323 29 6 -0.000000055 0.000001043 0.000000335 30 6 0.000001371 0.000002774 0.000001165 31 6 0.000001367 0.000002667 0.000001230 32 1 0.000006651 -0.000006701 -0.000001807 33 1 0.000006903 0.000000869 0.000001211 34 1 -0.000001330 -0.000001176 -0.000000611 35 1 -0.000000138 0.000004776 0.000001831 36 1 0.000000122 0.000004874 0.000001913 37 1 0.000000162 0.000001567 0.000000631 38 1 -0.000000794 -0.000001710 -0.000000731 39 1 -0.000004451 -0.000005844 -0.000002800 40 1 -0.000003518 -0.000002519 -0.000001405 41 1 -0.000002332 -0.000002251 -0.000001180 42 1 -0.000000196 0.000001057 0.000000377 43 1 0.000002425 0.000004165 0.000001913 44 1 0.000004024 0.000002359 0.000001382 45 1 0.000003161 0.000000098 0.000000443 46 1 -0.000005067 0.000001765 0.000000070 47 1 -0.000005019 0.000005047 0.000001337 48 1 -0.000004256 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 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= 6.37D-11 DEPred=-1.31D-11 R=-4.84D+00 Trust test=-4.84D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.18845161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.560862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103195 6.706986 2 9 0 -1.697887 11.030900 3.033329 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177293 8.315273 4.492399 5 7 0 1.079644 11.286680 4.980743 6 7 0 2.365489 11.070305 5.325308 7 7 0 2.158495 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015055 12.028578 10 6 0 2.968296 12.140104 4.843920 11 6 0 0.977176 12.448415 4.315642 12 6 0 0.046929 10.313800 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262555 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820743 4.525182 11.313060 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270654 10.078578 22 6 0 0.686334 5.659760 10.934057 23 6 0 1.889811 5.153211 10.432550 24 6 0 2.181398 5.264910 9.070385 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317742 9.627881 0.693660 29 6 0 0.424143 10.533365 0.153405 30 6 0 -0.604208 11.000371 0.960201 31 6 0 -0.697875 10.542427 2.259061 32 1 0 4.029006 12.289444 4.959972 33 1 0 0.037368 12.824354 3.947019 34 1 0 0.991751 7.853976 5.328303 35 1 0 -2.085136 8.975123 4.125332 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672371 10.482493 38 1 0 0.464430 5.577810 11.987986 39 1 0 3.110729 4.872432 8.683985 40 1 0 1.494947 5.956794 7.169187 41 1 0 1.937653 8.464622 2.381724 42 1 0 0.534644 10.864801 -0.868129 43 1 0 -1.328725 11.713612 0.596348 44 1 0 -0.907541 10.831516 5.209496 45 1 0 0.199182 9.921041 6.243318 46 1 0 -0.412159 6.452168 3.721670 47 1 0 -2.178105 6.518181 3.627615 48 1 0 -1.197716 7.387443 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401841 5.619254 3.012851 0.000000 6 N 6.202055 4.665377 5.724462 3.113800 1.348681 7 N 7.487703 4.498609 5.767311 4.819140 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568288 13.214527 9.002491 10.430038 10 C 7.364443 5.126581 5.781932 4.237994 2.077032 11 C 6.296991 3.287802 5.641619 4.141758 1.342568 12 C 3.966856 2.903770 5.893346 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474285 4.990796 5.951788 18 C 2.538383 6.275038 8.760631 4.097416 5.467155 19 C 8.171579 11.458461 12.308117 7.974154 9.425896 20 C 3.975438 7.546960 9.488412 4.770956 6.242646 21 C 4.688188 8.631978 10.857559 6.108093 7.267055 22 C 6.059614 9.846581 11.669333 6.984822 8.201150 23 C 6.749029 10.107783 11.256516 6.766957 8.246090 24 C 6.283989 9.205516 9.944318 5.592038 7.362115 25 C 4.971899 7.896520 8.988373 4.458809 6.311297 26 C 5.204128 2.363726 3.615442 2.349641 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833868 2.344126 3.602732 4.781205 4.368305 31 C 5.531246 1.355772 4.055061 3.669369 3.334822 32 H 8.283951 6.171968 6.163861 4.913750 3.115238 33 H 6.208877 2.657521 5.894354 4.682807 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047820 6.851437 37 H 4.410461 8.649393 11.383068 6.625185 7.512204 38 H 6.753028 10.705030 12.721820 8.011597 9.059312 39 H 7.106788 9.642584 9.787478 5.758534 7.679966 40 H 4.915186 7.283272 7.966890 3.581692 5.776629 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889338 43 H 7.269944 2.557587 4.499282 5.745264 5.020501 44 H 3.696817 2.323812 6.411251 3.345480 2.051439 45 H 3.624994 3.890333 6.706612 2.569224 2.057736 46 H 4.223776 4.805382 5.409630 2.567399 5.213755 47 H 3.538316 4.576944 6.401321 3.903342 5.931480 48 H 4.648431 3.724843 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688094 0.000000 9 N 9.807055 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863074 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289153 9.910047 3.468047 13 C 3.198276 4.419700 2.953873 9.960630 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889053 3.133089 10.287458 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463578 8.097476 2.300814 7.744381 7.716064 18 C 5.740943 7.617439 1.376349 6.843735 7.045207 19 C 8.882514 11.095709 6.465057 1.159414 9.992927 20 C 6.220585 8.289062 2.455743 5.377781 7.515914 21 C 7.229130 9.254637 3.729608 4.819514 8.482329 22 C 7.971927 10.079876 4.867801 3.501348 9.181067 23 C 7.830848 10.036747 5.070826 2.586422 9.011803 24 C 6.911013 9.155696 4.228669 3.501567 8.108669 25 C 6.047395 8.245410 2.849237 4.820622 7.316361 26 C 3.621226 4.165704 4.409946 11.310338 4.258512 27 C 4.000629 4.543400 5.167418 11.524356 4.469931 28 C 4.962915 4.962430 6.510107 12.848688 5.124476 29 C 5.550290 5.068308 7.178618 13.908599 5.572724 30 C 5.279977 4.722850 6.658383 13.739970 5.398616 31 C 4.366317 4.258634 5.336317 12.503011 4.761814 32 H 2.094531 2.144697 6.883075 10.891967 1.077440 33 H 3.224363 2.147002 6.088905 12.467755 3.140536 34 H 3.497418 5.417424 1.961285 8.143398 4.744708 35 H 5.063378 5.866715 3.314892 10.914406 6.005885 36 H 7.351163 8.954545 3.340556 7.705689 8.582060 37 H 7.624982 9.511947 4.075903 5.620153 8.858122 38 H 8.841538 10.899570 5.825722 3.483165 10.018519 39 H 7.088704 9.347357 4.861796 3.484090 8.221037 40 H 5.505063 7.690733 2.492032 5.631990 6.768379 41 H 3.954405 4.918967 4.919418 10.749334 4.542444 42 H 6.461648 5.754128 8.247092 14.916451 6.338498 43 H 6.035240 5.191586 7.413516 14.629785 6.057074 44 H 3.283771 3.899714 3.763615 10.633713 4.107086 45 H 2.618479 4.195364 2.695689 8.930851 3.814518 46 H 5.622648 7.074758 2.924633 9.531960 6.711150 47 H 6.651935 7.841406 3.442852 10.486370 7.718216 48 H 5.879848 6.795544 4.132810 11.228164 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644515 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326014 19 C 10.730342 8.835924 8.881151 8.881422 9.192130 20 C 7.544416 5.242677 5.249810 4.912714 5.438194 21 C 8.531363 6.309999 6.508872 6.131034 6.725130 22 C 9.485455 7.381140 7.567840 7.321310 7.829418 23 C 9.563968 7.548600 7.585016 7.508316 7.869327 24 C 8.698303 6.686731 6.541368 6.558238 6.809068 25 C 7.652510 5.486566 5.287177 5.200073 5.508871 26 C 3.289674 2.527683 1.516852 2.516192 3.004265 27 C 4.022771 3.635859 2.525834 3.555051 3.567980 28 C 4.603276 4.771020 3.793505 4.696190 4.572095 29 C 4.614919 5.106160 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702418 4.709089 5.898183 34 H 4.704739 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584714 5.821972 4.936892 5.688608 37 H 8.707641 6.489543 6.815498 6.306820 7.009122 38 H 10.311789 8.253931 8.534809 8.253649 8.805285 39 H 9.001666 7.130943 6.869967 7.025350 7.144865 40 H 7.109990 4.979823 4.552371 4.566400 4.737599 41 H 4.531353 3.894746 2.722406 3.780366 3.654291 42 H 5.438303 6.153163 5.413616 6.115861 6.037384 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183692 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714701 32 H 7.059238 8.501418 7.732763 10.104721 8.038731 33 H 5.474124 7.182608 7.017602 11.440367 8.010748 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920523 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044607 4.662546 4.599589 9.535379 5.744004 45 H 2.631776 3.929862 3.455210 7.854308 4.314530 46 H 2.745160 4.782389 4.140480 8.473142 5.014408 47 H 2.699092 4.526499 4.395809 9.382248 5.560884 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369389 8.139043 7.046759 28 C 10.083642 11.000472 10.732936 9.484247 8.412851 29 C 10.820405 11.833987 11.694232 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923648 10.050474 10.126484 9.084962 7.825987 32 H 8.966053 9.529736 9.243976 8.345851 7.705025 33 H 8.978190 10.028523 10.214700 9.380348 8.252597 34 H 5.149253 6.027632 5.844141 4.703371 3.517865 35 H 6.802473 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087104 8.705374 7.418609 6.423748 42 H 11.894965 12.899886 12.734366 11.525825 10.396850 43 H 10.990512 12.148161 12.253518 11.212316 9.951652 44 H 6.707967 7.877697 8.206621 7.445476 6.197648 45 H 5.310508 6.356010 6.568112 5.796641 4.630874 46 H 6.362730 7.338468 7.212646 6.061754 4.842046 47 H 6.749219 7.894681 8.044763 7.085174 5.784594 48 H 7.780701 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138607 5.137612 5.712819 6.259548 6.255122 33 H 3.393938 4.307556 4.737208 4.448565 3.558035 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113532 37 H 8.326262 9.154262 10.513620 11.135771 10.472804 38 H 10.034503 10.646448 12.028840 12.830294 12.335242 39 H 8.101020 8.172768 9.469656 10.584645 10.536092 40 H 5.845611 6.097647 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611734 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795292 4.214916 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717551 0.000000 33 H 2.932059 4.152755 0.000000 34 H 4.416203 5.388317 5.246279 0.000000 35 H 2.804265 7.004576 4.399250 3.488746 0.000000 36 H 7.763671 9.348846 8.016668 5.250536 5.199777 37 H 9.098729 9.414923 9.050777 5.696815 6.828832 38 H 10.984095 10.351097 10.832910 7.057646 8.936629 39 H 9.377311 8.350065 9.752818 4.963897 8.038060 40 H 7.067237 7.169696 7.724654 2.690977 5.585012 41 H 3.358322 5.064621 5.006844 3.154354 4.414025 42 H 3.376736 6.943122 5.222334 6.904331 5.947166 43 H 2.129381 6.933836 3.785096 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533719 2.451191 45 H 4.130997 4.682292 3.705185 2.395449 3.255570 46 H 4.353284 7.438490 6.391996 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508571 48 H 3.199575 7.595246 5.774956 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844810 10.138261 7.348363 5.422638 42 H 10.993724 12.213774 13.900967 11.566658 9.466212 43 H 9.610343 11.099118 13.062652 11.485659 9.182390 44 H 5.522559 6.719482 8.685140 7.983060 5.777132 45 H 4.826483 5.503174 7.206609 6.318419 4.272177 46 H 5.800007 6.802142 8.358521 6.287358 3.970871 47 H 5.429672 6.936612 8.818337 7.499808 5.133146 48 H 6.718202 8.072402 9.857020 7.990540 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436927 6.187934 4.651637 4.331920 47 H 4.720206 6.816438 6.074746 4.766712 4.906410 48 H 3.315796 5.104009 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498682625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100161563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2272 2077. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005704 0.000002228 2 9 0.000002917 0.000004254 0.000002032 3 9 -0.000002775 -0.000002426 -0.000001251 4 8 -0.000001035 -0.000001354 -0.000000648 5 7 0.000004471 -0.000001461 0.000000416 6 7 0.000004495 -0.000003712 -0.000001060 7 7 0.000007669 -0.000003025 -0.000000179 8 7 -0.000001428 0.000001234 0.000000319 9 7 -0.000003577 -0.000007502 -0.000003296 10 6 0.000006235 -0.000004485 -0.000001116 11 6 0.000006626 -0.000001157 0.000000191 12 6 0.000003187 0.000000721 0.000000653 13 6 0.000000217 0.000000872 0.000000373 14 6 -0.000001097 0.000003195 0.000001062 15 6 -0.000004070 0.000003349 0.000000776 16 6 -0.000000977 0.000003229 0.000001102 17 6 -0.000000184 0.000004052 0.000001558 18 6 -0.000001158 0.000001707 0.000000549 19 6 -0.000003320 -0.000005874 -0.000002714 20 6 -0.000001642 -0.000000225 -0.000000317 21 6 -0.000000844 -0.000000041 -0.000000097 22 6 -0.000001391 -0.000001870 -0.000000861 23 6 -0.000002660 -0.000003994 -0.000001836 24 6 -0.000003451 -0.000004226 -0.000002076 25 6 -0.000002932 -0.000002358 -0.000001273 26 6 0.000000069 0.000000879 0.000000336 27 6 -0.000001322 -0.000000846 -0.000000457 28 6 -0.000001342 -0.000000705 -0.000000596 29 6 -0.000000096 0.000001007 0.000000445 30 6 0.000001363 0.000002714 0.000001288 31 6 0.000001528 0.000002587 0.000001148 32 1 0.000006552 -0.000006731 -0.000001776 33 1 0.000006833 0.000000909 0.000001143 34 1 -0.000001336 -0.000001195 -0.000000629 35 1 -0.000000096 0.000004770 0.000001825 36 1 0.000000133 0.000004863 0.000001878 37 1 0.000000164 0.000001584 0.000000625 38 1 -0.000000777 -0.000001700 -0.000000780 39 1 -0.000004445 -0.000005866 -0.000002803 40 1 -0.000003532 -0.000002537 -0.000001404 41 1 -0.000002278 -0.000002297 -0.000001130 42 1 -0.000000183 0.000001044 0.000000389 43 1 0.000002424 0.000004167 0.000001895 44 1 0.000004151 0.000002348 0.000001429 45 1 0.000003121 0.000000046 0.000000377 46 1 -0.000005072 0.000001776 0.000000066 47 1 -0.000005011 0.000005065 0.000001350 48 1 -0.000004253 0.000003509 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007669 RMS 0.000002804 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 0.000000048 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -3.46D-11 DEPred=-1.56D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.69127833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.760873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706998 2 9 0 -1.697905 11.030887 3.033308 3 9 0 2.321187 9.169572 -0.074193 4 8 0 1.177294 8.315300 4.492414 5 7 0 1.079630 11.286694 4.980750 6 7 0 2.365462 11.070332 5.325374 7 7 0 2.158509 13.025113 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015018 12.028553 10 6 0 2.968286 12.140119 4.843980 11 6 0 0.977189 12.448409 4.315609 12 6 0 0.046908 10.313820 5.240871 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262541 7.089612 3.487109 16 6 0 -1.427919 7.895404 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525154 11.313040 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270671 10.078580 22 6 0 0.686352 5.659767 10.934053 23 6 0 1.889813 5.153193 10.432536 24 6 0 2.181387 5.264877 9.070367 25 6 0 1.275719 5.875523 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627874 0.693663 29 6 0 0.424140 10.533345 0.153396 30 6 0 -0.604219 11.000349 0.960184 31 6 0 -0.697886 10.542417 2.259048 32 1 0 4.028991 12.289465 4.960073 33 1 0 0.037394 12.824334 3.946936 34 1 0 0.991750 7.853998 5.328314 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127613 6.672408 10.482502 38 1 0 0.464458 5.577830 11.987985 39 1 0 3.110706 4.872378 8.683959 40 1 0 1.494925 5.956758 7.169172 41 1 0 1.937661 8.464637 2.381740 42 1 0 0.534641 10.864772 -0.868140 43 1 0 -1.328741 11.713580 0.596322 44 1 0 -0.907561 10.831538 5.209471 45 1 0 0.199143 9.921067 6.243318 46 1 0 -0.412138 6.452176 3.721681 47 1 0 -2.178085 6.518171 3.627625 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401863 5.619263 3.012838 0.000000 6 N 6.202014 4.665412 5.724524 3.113803 1.348681 7 N 7.487691 4.498646 5.767303 4.819112 2.185703 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214505 9.002488 10.430055 10 C 7.364411 5.126623 5.781982 4.237983 2.077032 11 C 6.296989 3.287824 5.641583 4.141726 1.342568 12 C 3.966837 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752976 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301198 17 C 1.711866 6.243505 9.474279 4.990788 5.951771 18 C 2.538383 6.275045 8.760622 4.097411 5.467150 19 C 8.171579 11.458478 12.308097 7.974151 9.425911 20 C 3.975438 7.546972 9.488400 4.770951 6.242648 21 C 4.688189 8.631987 10.857543 6.108081 7.267044 22 C 6.059616 9.846593 11.669315 6.984812 8.201145 23 C 6.749029 10.107799 11.256498 6.766954 8.246102 24 C 6.283988 9.205535 9.944303 5.592043 7.362141 25 C 4.971898 7.896536 8.988361 4.458814 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929559 30 C 6.833866 2.344125 3.602732 4.781205 4.368329 31 C 5.531242 1.355772 4.055061 3.669369 3.334842 32 H 8.283911 6.172016 6.163941 4.913743 3.115238 33 H 6.208893 2.657523 5.894275 4.682767 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442361 7.132800 10.547814 6.047811 6.851416 37 H 4.410464 8.649397 11.383052 6.625168 7.512178 38 H 6.753030 10.705041 12.721800 8.011583 9.059299 39 H 7.106786 9.642605 9.787464 5.758545 7.680004 40 H 4.915183 7.283290 7.966882 3.581709 5.776666 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889359 43 H 7.269942 2.557587 4.499282 5.745263 5.020528 44 H 3.696815 2.323805 6.411244 3.345481 2.051440 45 H 3.624956 3.890328 6.706620 2.569228 2.057734 46 H 4.223790 4.805377 5.409618 2.567402 5.213750 47 H 3.538336 4.576942 6.401315 3.903345 5.931481 48 H 4.648441 3.724837 4.678731 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807042 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863056 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289168 9.910078 3.468047 13 C 3.198290 4.419693 2.953877 9.960636 4.224020 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133079 10.287435 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463531 8.097463 2.300814 7.744381 7.716025 18 C 5.740910 7.617432 1.376349 6.843734 7.045179 19 C 8.882499 11.095712 6.465056 1.159414 9.992908 20 C 6.220556 8.289058 2.455743 5.377781 7.515886 21 C 7.229078 9.254621 3.729607 4.819514 8.482281 22 C 7.971882 10.079863 4.867800 3.501348 9.181023 23 C 7.830829 10.036748 5.070825 2.586422 9.011781 24 C 6.911018 9.155710 4.228668 3.501566 8.108669 25 C 6.047398 8.245422 2.849236 4.820621 7.316361 26 C 3.621268 4.165706 4.409947 11.310339 4.258544 27 C 4.000680 4.543391 5.167413 11.524346 4.469967 28 C 4.962977 4.962432 6.510102 12.848676 5.124529 29 C 5.550355 5.068329 7.178615 13.908593 5.572790 30 C 5.280036 4.722884 6.658384 13.739974 5.398680 31 C 4.366365 4.258660 5.336320 12.503019 4.761864 32 H 2.094531 2.144697 6.883056 10.891928 1.077440 33 H 3.224362 2.147002 6.088922 12.467796 3.140536 34 H 3.497413 5.417403 1.961282 8.143396 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351108 8.954529 3.340556 7.705690 8.582013 37 H 7.624911 9.511918 4.075902 5.620154 8.858058 38 H 8.841481 10.899550 5.825721 3.483166 10.018463 39 H 7.088731 9.347382 4.861795 3.484089 8.221057 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954446 4.918943 4.919411 10.749316 4.542465 42 H 6.461716 5.754153 8.247089 14.916443 6.338569 43 H 6.035299 5.191632 7.413519 14.629793 6.057143 44 H 3.283768 3.899719 3.763645 10.633758 4.107086 45 H 2.618466 4.195366 2.695702 8.930891 3.814510 46 H 5.622656 7.074743 2.924620 9.531932 6.711149 47 H 6.651942 7.841406 3.442836 10.486338 7.718223 48 H 5.879874 6.795544 4.132802 11.228141 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644508 4.772223 3.903889 4.682937 18 C 6.703046 4.263527 4.238386 3.656512 4.326009 19 C 10.730364 8.835953 8.881156 8.881419 9.192109 20 C 7.544429 5.242693 5.249812 4.912712 5.438182 21 C 8.531369 6.310005 6.508868 6.131032 6.725123 22 C 9.485465 7.381153 7.567839 7.321308 7.829407 23 C 9.563987 7.548626 7.585021 7.508312 7.869308 24 C 8.698331 6.686768 6.541379 6.558234 6.809043 25 C 7.652534 5.486601 5.287188 5.200070 5.508848 26 C 3.289655 2.527684 1.516853 2.516191 3.004262 27 C 4.022738 3.635860 2.525835 3.555049 3.567976 28 C 4.603248 4.771023 3.793505 4.696189 4.572089 29 C 4.614905 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702391 4.709082 5.898161 34 H 4.704720 2.636493 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918805 5.584703 5.821966 4.936893 5.688615 37 H 8.707637 6.489535 6.815489 6.306818 7.009122 38 H 10.311795 8.253938 8.534805 8.253647 8.805277 39 H 9.001701 7.130989 6.869983 7.025346 7.144835 40 H 7.110021 4.979867 4.552389 4.566396 4.737569 41 H 4.531312 3.894747 2.722406 3.780364 3.654289 42 H 5.438291 6.153166 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213116 46 H 6.183671 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877202 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047107 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059221 8.501365 7.732722 10.104681 8.038688 33 H 5.474135 7.182633 7.017627 11.440407 8.010779 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971409 9.579857 13.921142 10.586346 43 H 6.474606 8.684664 8.601622 13.555064 9.809004 44 H 3.044622 4.662558 4.599615 9.535423 5.744037 45 H 2.631765 3.929839 3.455212 7.854347 4.314548 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699091 4.526506 4.395801 9.382218 5.560867 48 H 3.427878 5.713617 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618976 9.369380 8.139038 7.046755 28 C 10.083631 11.000460 10.732925 9.484239 8.412845 29 C 10.820399 11.833980 11.694228 10.505096 9.356407 30 C 10.279635 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126491 9.084971 7.825996 32 H 8.965984 9.529668 9.243934 8.345837 7.705012 33 H 8.978221 10.028557 10.214737 9.380386 8.252631 34 H 5.149241 6.027622 5.844138 4.703376 3.517871 35 H 6.802475 8.064208 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705359 7.418599 6.423740 42 H 11.894958 12.899879 12.734360 11.525820 10.396847 43 H 10.990515 12.148166 12.253525 11.212324 9.951659 44 H 6.707993 7.877729 8.206662 7.445524 6.197693 45 H 5.310511 6.356025 6.568146 5.796690 4.630919 46 H 6.362721 7.338454 7.212622 6.061724 4.842018 47 H 6.749210 7.894666 8.044736 7.085138 5.784560 48 H 7.780694 8.868324 8.852746 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138651 5.137666 5.712896 6.259637 6.255203 33 H 3.393888 4.307488 4.737135 4.448500 3.557988 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326253 9.154249 10.513607 11.135763 10.472801 38 H 10.034498 10.646434 12.028827 12.830287 12.335241 39 H 8.101029 8.172766 9.469651 10.584644 10.536099 40 H 5.845621 6.097648 7.445851 8.444693 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716614 5.485249 5.324344 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717611 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416203 5.388302 5.246259 0.000000 35 H 2.804265 7.004591 4.399255 3.488744 0.000000 36 H 7.763670 9.348783 8.016698 5.250525 5.199778 37 H 9.098726 9.414835 9.050804 5.696798 6.828835 38 H 10.984096 10.351014 10.832944 7.057634 8.936631 39 H 9.377323 8.350075 9.752857 4.963909 8.038059 40 H 7.067248 7.169713 7.724687 2.690996 5.585010 41 H 3.358322 5.064660 5.006776 3.154351 4.414026 42 H 3.376736 6.943220 5.222270 6.904329 5.947166 43 H 2.129381 6.933921 3.785065 6.532442 4.530475 44 H 2.971960 5.153377 2.541293 3.533729 2.451194 45 H 4.130997 4.682281 3.705197 2.395460 3.255556 46 H 4.353276 7.438494 6.391965 2.552896 3.054031 47 H 4.500949 8.579688 6.691637 3.837268 2.508573 48 H 3.199567 7.595277 5.774923 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844792 10.138241 7.348356 5.422635 42 H 10.993722 12.213766 13.900959 11.566655 9.466210 43 H 9.610345 11.099118 13.062656 11.485670 9.182398 44 H 5.522569 6.719497 8.685168 7.983114 5.777183 45 H 4.826457 5.503158 7.206616 6.318480 4.272236 46 H 5.800015 6.802140 8.358510 6.287320 3.970834 47 H 5.429681 6.936615 8.818327 7.499764 5.133102 48 H 6.718207 8.072401 9.857012 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371498 6.436914 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766719 4.906401 48 H 3.315799 5.104000 4.705285 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494947352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096426404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000020 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000099 0.000005703 0.000002204 2 9 0.000002884 0.000004353 0.000001994 3 9 -0.000002738 -0.000002433 -0.000001297 4 8 -0.000001124 -0.000001323 -0.000000641 5 7 0.000005083 -0.000001059 -0.000000256 6 7 0.000004748 -0.000003744 -0.000000691 7 7 0.000007159 -0.000003165 -0.000000407 8 7 -0.000001504 0.000001301 0.000000307 9 7 -0.000003714 -0.000007433 -0.000003356 10 6 0.000006253 -0.000004999 -0.000001007 11 6 0.000006238 -0.000000677 0.000000655 12 6 0.000003112 0.000000426 0.000000560 13 6 0.000000308 0.000000675 0.000000284 14 6 -0.000001183 0.000003170 0.000001126 15 6 -0.000004048 0.000003445 0.000000865 16 6 -0.000000820 0.000003121 0.000001136 17 6 -0.000000339 0.000004033 0.000001499 18 6 -0.000001032 0.000001734 0.000000507 19 6 -0.000003112 -0.000005940 -0.000002638 20 6 -0.000001620 -0.000000252 -0.000000261 21 6 -0.000000893 -0.000000022 -0.000000135 22 6 -0.000001376 -0.000001889 -0.000000932 23 6 -0.000002697 -0.000003990 -0.000001897 24 6 -0.000003445 -0.000004221 -0.000002016 25 6 -0.000002906 -0.000002365 -0.000001259 26 6 0.000000244 0.000000834 0.000000361 27 6 -0.000001224 -0.000000879 -0.000000524 28 6 -0.000001382 -0.000000794 -0.000000300 29 6 -0.000000050 0.000001046 0.000000326 30 6 0.000001371 0.000002778 0.000001156 31 6 0.000001361 0.000002669 0.000001235 32 1 0.000006659 -0.000006702 -0.000001810 33 1 0.000006907 0.000000866 0.000001214 34 1 -0.000001326 -0.000001176 -0.000000610 35 1 -0.000000142 0.000004776 0.000001832 36 1 0.000000121 0.000004875 0.000001915 37 1 0.000000162 0.000001568 0.000000632 38 1 -0.000000795 -0.000001709 -0.000000727 39 1 -0.000004452 -0.000005842 -0.000002800 40 1 -0.000003517 -0.000002518 -0.000001405 41 1 -0.000002340 -0.000002244 -0.000001187 42 1 -0.000000197 0.000001058 0.000000376 43 1 0.000002424 0.000004166 0.000001912 44 1 0.000004019 0.000002356 0.000001378 45 1 0.000003165 0.000000106 0.000000446 46 1 -0.000005068 0.000001765 0.000000070 47 1 -0.000005020 0.000005046 0.000001336 48 1 -0.000004256 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002803 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 0.000000052 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= 1.50D-11 DEPred=-1.76D-11 R=-8.52D-01 Trust test=-8.52D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.35256442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85097 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000032 0.000004 NO Predicted change in Energy=-2.072689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103193 6.706985 2 9 0 -1.697885 11.030901 3.033331 3 9 0 2.321176 9.169578 -0.074205 4 8 0 1.177292 8.315270 4.492398 5 7 0 1.079645 11.286678 4.980743 6 7 0 2.365491 11.070302 5.325303 7 7 0 2.158493 13.025119 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015058 12.028581 10 6 0 2.968297 12.140103 4.843915 11 6 0 0.977175 12.448416 4.315645 12 6 0 0.046931 10.313798 5.240877 13 6 0 0.063483 9.133600 4.239530 14 6 0 -1.258147 8.319282 4.395899 15 6 0 -1.262556 7.089614 3.487101 16 6 0 -1.427920 7.895395 5.824340 17 6 0 -2.170536 7.374852 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820743 4.525185 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209409 6.270653 10.078578 22 6 0 0.686333 5.659760 10.934057 23 6 0 1.889810 5.153213 10.432551 24 6 0 2.181399 5.264912 9.070386 25 6 0 1.275729 5.875548 8.223221 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317742 9.627881 0.693660 29 6 0 0.424144 10.533367 0.153405 30 6 0 -0.604207 11.000373 0.960203 31 6 0 -0.697874 10.542428 2.259063 32 1 0 4.029007 12.289442 4.959964 33 1 0 0.037366 12.824355 3.947026 34 1 0 0.991751 7.853974 5.328302 35 1 0 -2.085136 8.975123 4.125333 36 1 0 -2.727364 7.232226 8.982032 37 1 0 -1.127645 6.672369 10.482492 38 1 0 0.464428 5.577810 11.987986 39 1 0 3.110730 4.872435 8.683987 40 1 0 1.494948 5.956796 7.169188 41 1 0 1.937652 8.464621 2.381722 42 1 0 0.534644 10.864804 -0.868128 43 1 0 -1.328724 11.713615 0.596351 44 1 0 -0.907539 10.831514 5.209498 45 1 0 0.199186 9.921039 6.243318 46 1 0 -0.412160 6.452167 3.721669 47 1 0 -2.178106 6.518182 3.627614 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401839 5.619253 3.012853 0.000000 6 N 6.202059 4.665374 5.724456 3.113800 1.348681 7 N 7.487704 4.498606 5.767311 4.819143 2.185702 8 N 2.551100 5.225476 7.390692 2.793617 4.523579 9 N 9.328367 12.568286 13.214529 9.002491 10.430036 10 C 7.364446 5.126577 5.781927 4.237995 2.077032 11 C 6.296991 3.287800 5.641622 4.141761 1.342568 12 C 3.966858 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752962 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243502 9.474286 4.990797 5.951789 18 C 2.538383 6.275037 8.760632 4.097417 5.467156 19 C 8.171579 11.458459 12.308119 7.974154 9.425894 20 C 3.975438 7.546959 9.488414 4.770956 6.242646 21 C 4.688188 8.631977 10.857561 6.108093 7.267055 22 C 6.059614 9.846580 11.669335 6.984823 8.201150 23 C 6.749029 10.107781 11.256518 6.766957 8.246089 24 C 6.283989 9.205515 9.944320 5.592038 7.362113 25 C 4.971899 7.896518 8.988374 4.458809 6.311295 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929538 30 C 6.833868 2.344126 3.602732 4.781205 4.368303 31 C 5.531246 1.355772 4.055061 3.669369 3.334820 32 H 8.283954 6.171964 6.163854 4.913750 3.115238 33 H 6.208875 2.657520 5.894361 4.682810 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132797 10.547820 6.047821 6.851439 37 H 4.410461 8.649392 11.383070 6.625186 7.512205 38 H 6.753028 10.705029 12.721822 8.011598 9.059312 39 H 7.106788 9.642582 9.787479 5.758534 7.679964 40 H 4.915186 7.283271 7.966892 3.581691 5.776627 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889337 43 H 7.269944 2.557587 4.499282 5.745264 5.020499 44 H 3.696817 2.323813 6.411252 3.345480 2.051439 45 H 3.624997 3.890333 6.706611 2.569223 2.057736 46 H 4.223775 4.805383 5.409631 2.567399 5.213756 47 H 3.538315 4.576944 6.401321 3.903342 5.931480 48 H 4.648430 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688094 0.000000 9 N 9.807056 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863075 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289152 9.910044 3.468047 13 C 3.198275 4.419701 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715086 15 C 5.691010 6.889053 3.133090 10.287460 6.726701 16 C 4.971825 6.463479 1.301537 8.865644 6.189144 17 C 6.463582 8.097477 2.300814 7.744380 7.716068 18 C 5.740946 7.617439 1.376349 6.843735 7.045210 19 C 8.882515 11.095708 6.465057 1.159414 9.992928 20 C 6.220587 8.289062 2.455744 5.377781 7.515916 21 C 7.229133 9.254638 3.729608 4.819514 8.482332 22 C 7.971930 10.079876 4.867801 3.501348 9.181070 23 C 7.830850 10.036746 5.070826 2.586422 9.011805 24 C 6.911013 9.155695 4.228669 3.501567 8.108669 25 C 6.047395 8.245409 2.849237 4.820622 7.316362 26 C 3.621222 4.165704 4.409946 11.310338 4.258509 27 C 4.000625 4.543401 5.167418 11.524357 4.469928 28 C 4.962910 4.962430 6.510107 12.848690 5.124471 29 C 5.550284 5.068306 7.178618 13.908600 5.572719 30 C 5.279971 4.722847 6.658383 13.739970 5.398610 31 C 4.366313 4.258632 5.336317 12.503010 4.761810 32 H 2.094531 2.144697 6.883076 10.891970 1.077440 33 H 3.224363 2.147002 6.088903 12.467751 3.140536 34 H 3.497419 5.417426 1.961285 8.143398 4.744709 35 H 5.063377 5.866714 3.314892 10.914406 6.005883 36 H 7.351168 8.954546 3.340556 7.705689 8.582064 37 H 7.624987 9.511948 4.075903 5.620153 8.858127 38 H 8.841542 10.899570 5.825722 3.483165 10.018523 39 H 7.088702 9.347356 4.861796 3.484090 8.221036 40 H 5.505062 7.690732 2.492032 5.631990 6.768378 41 H 3.954401 4.918969 4.919419 10.749336 4.542443 42 H 6.461641 5.754126 8.247093 14.916451 6.338492 43 H 6.035235 5.191582 7.413516 14.629784 6.057068 44 H 3.283772 3.899714 3.763613 10.633708 4.107086 45 H 2.618480 4.195364 2.695688 8.930847 3.814518 46 H 5.622647 7.074760 2.924633 9.531962 6.711151 47 H 6.651934 7.841406 3.442853 10.486373 7.718215 48 H 5.879846 6.795544 4.132810 11.228166 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703038 4.263518 4.238387 3.656513 4.326015 19 C 10.730339 8.835921 8.881150 8.881423 9.192132 20 C 7.544415 5.242675 5.249809 4.912714 5.438195 21 C 8.531362 6.309998 6.508872 6.131034 6.725130 22 C 9.485453 7.381138 7.567840 7.321310 7.829419 23 C 9.563965 7.548597 7.585016 7.508316 7.869329 24 C 8.698301 6.686728 6.541367 6.558238 6.809070 25 C 7.652508 5.486563 5.287176 5.200073 5.508873 26 C 3.289676 2.527683 1.516852 2.516192 3.004265 27 C 4.022774 3.635859 2.525835 3.555051 3.567980 28 C 4.603279 4.771020 3.793505 4.696191 4.572095 29 C 4.614921 5.106160 4.334264 5.072575 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704741 2.636487 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584714 5.821973 4.936892 5.688608 37 H 8.707640 6.489542 6.815498 6.306820 7.009122 38 H 10.311787 8.253930 8.534809 8.253649 8.805286 39 H 9.001664 7.130939 6.869966 7.025350 7.144868 40 H 7.109988 4.979819 4.552370 4.566400 4.737602 41 H 4.531357 3.894746 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037385 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213121 46 H 6.183693 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828120 7.187915 6.530281 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877215 8.739280 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910536 12.682273 9.047104 31 C 4.500106 6.782037 6.560216 11.426408 7.714700 32 H 7.059239 8.501422 7.732767 10.104724 8.038734 33 H 5.474122 7.182605 7.017600 11.440363 8.010745 34 H 2.470340 4.214161 3.203513 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876054 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268698 9.801421 6.920524 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601619 13.555055 9.808999 44 H 3.044605 4.662544 4.599587 9.535374 5.744000 45 H 2.631777 3.929864 3.455210 7.854305 4.314528 46 H 2.745159 4.782388 4.140480 8.473144 5.014410 47 H 2.699092 4.526499 4.395810 9.382251 5.560885 48 H 3.427878 5.713613 5.374976 10.150566 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618989 9.369390 8.139044 7.046760 28 C 10.083643 11.000473 10.732937 9.484248 8.412851 29 C 10.820405 11.833987 11.694233 10.505099 9.356410 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923647 10.050473 10.126484 9.084961 7.825987 32 H 8.966059 9.529741 9.243979 8.345852 7.705026 33 H 8.978187 10.028519 10.214696 9.380345 8.252594 34 H 5.149254 6.027632 5.844141 4.703371 3.517864 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286432 9.087106 8.705376 7.418610 6.423749 42 H 11.894965 12.899886 12.734367 11.525826 10.396851 43 H 10.990511 12.148161 12.253518 11.212315 9.951651 44 H 6.707964 7.877693 8.206616 7.445472 6.197644 45 H 5.310507 6.356009 6.568109 5.796637 4.630870 46 H 6.362731 7.338470 7.212648 6.061757 4.842048 47 H 6.749220 7.894682 8.044766 7.085177 5.784597 48 H 7.780701 8.868335 8.852765 7.736753 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138603 5.137607 5.712812 6.259540 6.255115 33 H 3.393943 4.307562 4.737214 4.448571 3.558039 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154263 10.513620 11.135771 10.472803 38 H 10.034504 10.646449 12.028841 12.830295 12.335241 39 H 8.101020 8.172769 9.469657 10.584645 10.536092 40 H 5.845611 6.097647 7.445854 8.444693 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237017 4.263454 45 H 3.443755 4.433333 5.668846 6.124752 5.451763 46 H 3.360047 3.611735 4.716626 5.485263 5.324355 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717546 0.000000 33 H 2.932062 4.152755 0.000000 34 H 4.416203 5.388319 5.246281 0.000000 35 H 2.804265 7.004575 4.399249 3.488746 0.000000 36 H 7.763671 9.348851 8.016665 5.250536 5.199776 37 H 9.098728 9.414929 9.050774 5.696816 6.828832 38 H 10.984094 10.351103 10.832905 7.057647 8.936629 39 H 9.377310 8.350064 9.752815 4.963896 8.038060 40 H 7.067236 7.169696 7.724652 2.690976 5.585012 41 H 3.358322 5.064618 5.006850 3.154355 4.414025 42 H 3.376736 6.943113 5.222340 6.904331 5.947166 43 H 2.129381 6.933829 3.785099 6.532442 4.530476 44 H 2.971969 5.153379 2.541279 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255571 46 H 4.353285 7.438490 6.391999 2.552900 3.054031 47 H 4.500953 8.579677 6.691649 3.837274 2.508571 48 H 3.199576 7.595244 5.774959 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844812 10.138263 7.348364 5.422638 42 H 10.993724 12.213775 13.900967 11.566659 9.466212 43 H 9.610343 11.099117 13.062651 11.485659 9.182390 44 H 5.522558 6.719479 8.685137 7.983056 5.777128 45 H 4.826485 5.503175 7.206608 6.318414 4.272172 46 H 5.800007 6.802142 8.358523 6.287361 3.970874 47 H 5.429671 6.936613 8.818339 7.499812 5.133150 48 H 6.718201 8.072402 9.857021 7.990542 5.625147 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715573 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371506 6.436928 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906410 48 H 3.315796 5.104010 4.705298 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499122876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100601802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000022 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2902 2702. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000128 0.000005705 0.000002231 2 9 0.000002920 0.000004245 0.000002036 3 9 -0.000002778 -0.000002426 -0.000001246 4 8 -0.000001021 -0.000001358 -0.000000661 5 7 0.000004417 -0.000001499 0.000000460 6 7 0.000004465 -0.000003697 -0.000001079 7 7 0.000007719 -0.000003013 -0.000000166 8 7 -0.000001413 0.000001245 0.000000319 9 7 -0.000003567 -0.000007508 -0.000003291 10 6 0.000006237 -0.000004441 -0.000001137 11 6 0.000006660 -0.000001201 0.000000168 12 6 0.000003194 0.000000748 0.000000658 13 6 0.000000198 0.000000878 0.000000385 14 6 -0.000001089 0.000003196 0.000001052 15 6 -0.000004071 0.000003342 0.000000767 16 6 -0.000000990 0.000003234 0.000001096 17 6 -0.000000176 0.000004061 0.000001565 18 6 -0.000001170 0.000001691 0.000000550 19 6 -0.000003341 -0.000005862 -0.000002726 20 6 -0.000001642 -0.000000226 -0.000000322 21 6 -0.000000841 -0.000000041 -0.000000093 22 6 -0.000001386 -0.000001873 -0.000000856 23 6 -0.000002654 -0.000003997 -0.000001827 24 6 -0.000003450 -0.000004227 -0.000002072 25 6 -0.000002936 -0.000002355 -0.000001275 26 6 0.000000057 0.000000877 0.000000341 27 6 -0.000001329 -0.000000843 -0.000000451 28 6 -0.000001338 -0.000000697 -0.000000622 29 6 -0.000000100 0.000001002 0.000000455 30 6 0.000001361 0.000002711 0.000001298 31 6 0.000001536 0.000002584 0.000001141 32 1 0.000006544 -0.000006732 -0.000001772 33 1 0.000006829 0.000000914 0.000001139 34 1 -0.000001341 -0.000001195 -0.000000629 35 1 -0.000000092 0.000004770 0.000001825 36 1 0.000000133 0.000004863 0.000001875 37 1 0.000000163 0.000001584 0.000000624 38 1 -0.000000776 -0.000001700 -0.000000785 39 1 -0.000004445 -0.000005867 -0.000002804 40 1 -0.000003533 -0.000002538 -0.000001405 41 1 -0.000002271 -0.000002303 -0.000001125 42 1 -0.000000182 0.000001042 0.000000390 43 1 0.000002425 0.000004166 0.000001895 44 1 0.000004159 0.000002350 0.000001434 45 1 0.000003117 0.000000040 0.000000372 46 1 -0.000005072 0.000001777 0.000000066 47 1 -0.000005010 0.000005067 0.000001352 48 1 -0.000004253 0.000003510 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007719 RMS 0.000002804 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 0.000000056 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= -3.50D-11 DEPred=-2.07D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.06570665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.392450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103221 6.706999 2 9 0 -1.697906 11.030887 3.033306 3 9 0 2.321188 9.169571 -0.074192 4 8 0 1.177294 8.315302 4.492415 5 7 0 1.079629 11.286695 4.980751 6 7 0 2.365460 11.070334 5.325379 7 7 0 2.158511 13.025112 4.211845 8 7 0 -0.480522 7.326305 6.511776 9 7 0 3.577080 4.015015 12.028550 10 6 0 2.968286 12.140120 4.843985 11 6 0 0.977190 12.448408 4.315606 12 6 0 0.046906 10.313822 5.240871 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262541 7.089613 3.487110 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170523 7.374878 8.072314 18 6 0 -0.877208 7.027844 7.795481 19 6 0 2.820744 4.525152 11.313039 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209389 6.270671 10.078580 22 6 0 0.686352 5.659766 10.934053 23 6 0 1.889813 5.153192 10.432535 24 6 0 2.181387 5.264875 9.070366 25 6 0 1.275718 5.875522 8.223207 26 6 0 0.192781 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627873 0.693663 29 6 0 0.424139 10.533343 0.153395 30 6 0 -0.604220 11.000347 0.960182 31 6 0 -0.697887 10.542416 2.259047 32 1 0 4.028990 12.289467 4.960082 33 1 0 0.037397 12.824332 3.946929 34 1 0 0.991749 7.854001 5.328315 35 1 0 -2.085141 8.975118 4.125329 36 1 0 -2.727348 7.232260 8.982047 37 1 0 -1.127612 6.672409 10.482503 38 1 0 0.464459 5.577829 11.987985 39 1 0 3.110706 4.872377 8.683958 40 1 0 1.494925 5.956758 7.169171 41 1 0 1.937661 8.464638 2.381741 42 1 0 0.534640 10.864769 -0.868142 43 1 0 -1.328742 11.713577 0.596319 44 1 0 -0.907562 10.831540 5.209469 45 1 0 0.199140 9.921070 6.243318 46 1 0 -0.412137 6.452177 3.721682 47 1 0 -2.178084 6.518170 3.627626 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382609 3.401865 5.619264 3.012837 0.000000 6 N 6.202011 4.665415 5.724529 3.113803 1.348681 7 N 7.487691 4.498649 5.767302 4.819109 2.185703 8 N 2.551100 5.225486 7.390682 2.793616 4.523583 9 N 9.328367 12.568308 13.214503 9.002488 10.430056 10 C 7.364409 5.126627 5.781986 4.237982 2.077032 11 C 6.296990 3.287826 5.641580 4.141723 1.342568 12 C 3.966836 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991130 5.463718 2.909595 5.033113 16 C 1.731159 4.206428 7.104367 2.955923 4.301197 17 C 1.711866 6.243506 9.474278 4.990787 5.951770 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458480 12.308096 7.974151 9.425912 20 C 3.975438 7.546973 9.488399 4.770951 6.242648 21 C 4.688189 8.631989 10.857542 6.108080 7.267044 22 C 6.059616 9.846594 11.669313 6.984812 8.201146 23 C 6.749029 10.107800 11.256496 6.766953 8.246103 24 C 6.283988 9.205536 9.944302 5.592043 7.362142 25 C 4.971898 7.896537 8.988359 4.458814 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929561 30 C 6.833866 2.344125 3.602732 4.781205 4.368331 31 C 5.531242 1.355772 4.055061 3.669369 3.334844 32 H 8.283908 6.172020 6.163948 4.913743 3.115238 33 H 6.208895 2.657524 5.894268 4.682763 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851415 37 H 4.410464 8.649399 11.383051 6.625167 7.512179 38 H 6.753030 10.705043 12.721799 8.011583 9.059300 39 H 7.106786 9.642606 9.787462 5.758546 7.680006 40 H 4.915182 7.283291 7.966881 3.581709 5.776667 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889361 43 H 7.269942 2.557587 4.499282 5.745263 5.020530 44 H 3.696815 2.323805 6.411243 3.345481 2.051440 45 H 3.624953 3.890328 6.706621 2.569229 2.057734 46 H 4.223790 4.805377 5.409617 2.567402 5.213750 47 H 3.538337 4.576942 6.401315 3.903345 5.931481 48 H 4.648442 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688093 0.000000 9 N 9.807041 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152124 10.863054 0.000000 11 C 2.201369 1.318663 5.760559 11.720540 2.082952 12 C 2.440317 3.587320 3.289170 9.910080 3.468047 13 C 3.198292 4.419692 2.953878 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691025 6.889048 3.133078 10.287433 6.726710 16 C 4.971807 6.463477 1.301537 8.865643 6.189130 17 C 6.463527 8.097463 2.300814 7.744381 7.716022 18 C 5.740908 7.617431 1.376349 6.843734 7.045177 19 C 8.882497 11.095712 6.465055 1.159414 9.992906 20 C 6.220553 8.289058 2.455743 5.377781 7.515884 21 C 7.229075 9.254621 3.729607 4.819514 8.482278 22 C 7.971880 10.079863 4.867800 3.501348 9.181020 23 C 7.830827 10.036748 5.070825 2.586422 9.011779 24 C 6.911017 9.155710 4.228668 3.501566 8.108668 25 C 6.047397 8.245422 2.849236 4.820621 7.316359 26 C 3.621272 4.165707 4.409947 11.310339 4.258547 27 C 4.000684 4.543390 5.167413 11.524345 4.469970 28 C 4.962983 4.962432 6.510101 12.848675 5.124534 29 C 5.550361 5.068331 7.178615 13.908593 5.572796 30 C 5.280041 4.722887 6.658384 13.739974 5.398685 31 C 4.366370 4.258663 5.336321 12.503019 4.761868 32 H 2.094531 2.144697 6.883054 10.891924 1.077440 33 H 3.224362 2.147002 6.088924 12.467800 3.140536 34 H 3.497412 5.417401 1.961281 8.143396 4.744691 35 H 5.063388 5.866730 3.314893 10.914407 6.005899 36 H 7.351103 8.954529 3.340556 7.705690 8.582010 37 H 7.624908 9.511918 4.075902 5.620154 8.858055 38 H 8.841478 10.899550 5.825721 3.483166 10.018461 39 H 7.088732 9.347382 4.861795 3.484089 8.221056 40 H 5.505094 7.690757 2.492031 5.631990 6.768401 41 H 3.954449 4.918940 4.919410 10.749315 4.542467 42 H 6.461723 5.754155 8.247088 14.916442 6.338576 43 H 6.035304 5.191636 7.413519 14.629794 6.057149 44 H 3.283767 3.899720 3.763648 10.633762 4.107086 45 H 2.618465 4.195366 2.695704 8.930895 3.814510 46 H 5.622656 7.074741 2.924620 9.531929 6.711149 47 H 6.651943 7.841406 3.442835 10.486335 7.718223 48 H 5.879877 6.795544 4.132801 11.228140 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054195 4.644508 4.772223 3.903889 4.682937 18 C 6.703047 4.263528 4.238387 3.656512 4.326009 19 C 10.730366 8.835955 8.881157 8.881419 9.192107 20 C 7.544430 5.242695 5.249812 4.912712 5.438181 21 C 8.531371 6.310007 6.508869 6.131032 6.725122 22 C 9.485467 7.381155 7.567839 7.321308 7.829406 23 C 9.563989 7.548628 7.585022 7.508312 7.869307 24 C 8.698332 6.686770 6.541379 6.558234 6.809041 25 C 7.652535 5.486603 5.287189 5.200070 5.508846 26 C 3.289654 2.527684 1.516853 2.516191 3.004261 27 C 4.022735 3.635860 2.525835 3.555049 3.567975 28 C 4.603245 4.771023 3.793505 4.696188 4.572088 29 C 4.614904 5.106164 4.334264 5.072573 5.081124 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707940 32 H 3.123155 4.454101 5.118973 6.635846 7.563625 33 H 1.077243 2.824365 3.702389 4.709082 5.898159 34 H 4.704718 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918806 5.584703 5.821966 4.936893 5.688615 37 H 8.707639 6.489537 6.815489 6.306819 7.009121 38 H 10.311797 8.253940 8.534805 8.253647 8.805276 39 H 9.001702 7.130991 6.869984 7.025345 7.144833 40 H 7.110021 4.979870 4.552389 4.566395 4.737568 41 H 4.531309 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037374 43 H 4.437386 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663874 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363071 28 C 6.071573 8.466906 7.874883 11.877201 8.739271 29 C 6.522921 8.911647 8.507849 12.898826 9.517892 30 C 5.829169 8.135093 7.910538 12.682277 9.047107 31 C 4.500106 6.782037 6.560218 11.426416 7.714705 32 H 7.059220 8.501361 7.732719 10.104677 8.038684 33 H 5.474136 7.182636 7.017630 11.440411 8.010782 34 H 2.470335 4.214149 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102632 6.268687 9.801401 6.920510 42 H 7.580114 9.971409 9.579857 13.921141 10.586345 43 H 6.474606 8.684665 8.601622 13.555065 9.809004 44 H 3.044624 4.662560 4.599618 9.535427 5.744041 45 H 2.631764 3.929838 3.455212 7.854350 4.314550 46 H 2.745161 4.782395 4.140473 8.473113 5.014393 47 H 2.699090 4.526506 4.395800 9.382215 5.560865 48 H 3.427878 5.713617 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618976 9.369380 8.139037 7.046755 28 C 10.083631 11.000460 10.732925 9.484238 8.412844 29 C 10.820399 11.833980 11.694227 10.505096 9.356407 30 C 10.279635 11.387074 11.407668 10.316507 9.085677 31 C 8.923650 10.050478 10.126492 9.084972 7.825996 32 H 8.965979 9.529663 9.243930 8.345834 7.705010 33 H 8.978225 10.028562 10.214741 9.380388 8.252633 34 H 5.149241 6.027622 5.844138 4.703376 3.517871 35 H 6.802476 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705358 7.418597 6.423738 42 H 11.894958 12.899878 12.734359 11.525819 10.396846 43 H 10.990516 12.148167 12.253526 11.212325 9.951659 44 H 6.707997 7.877732 8.206666 7.445528 6.197697 45 H 5.310513 6.356027 6.568149 5.796693 4.630922 46 H 6.362720 7.338453 7.212620 6.061722 4.842016 47 H 6.749209 7.894664 8.044734 7.085135 5.784558 48 H 7.780694 8.868323 8.852744 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138655 5.137671 5.712903 6.259645 6.255211 33 H 3.393884 4.307482 4.737128 4.448494 3.557984 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256589 9.528854 9.938517 9.113532 37 H 8.326254 9.154248 10.513607 11.135763 10.472801 38 H 10.034498 10.646433 12.028826 12.830287 12.335242 39 H 8.101029 8.172765 9.469649 10.584643 10.536099 40 H 5.845621 6.097647 7.445850 8.444692 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237006 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611724 4.716612 5.485248 5.324342 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795286 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717617 0.000000 33 H 2.932018 4.152755 0.000000 34 H 4.416203 5.388301 5.246257 0.000000 35 H 2.804265 7.004592 4.399255 3.488743 0.000000 36 H 7.763670 9.348778 8.016702 5.250524 5.199779 37 H 9.098727 9.414830 9.050809 5.696797 6.828835 38 H 10.984097 10.351009 10.832949 7.057634 8.936632 39 H 9.377323 8.350073 9.752859 4.963909 8.038059 40 H 7.067248 7.169711 7.724688 2.690997 5.585010 41 H 3.358322 5.064663 5.006770 3.154350 4.414026 42 H 3.376736 6.943229 5.222264 6.904329 5.947166 43 H 2.129381 6.933929 3.785062 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451194 45 H 4.130997 4.682280 3.705198 2.395461 3.255555 46 H 4.353275 7.438494 6.391962 2.552896 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199566 7.595279 5.774919 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844791 10.138240 7.348354 5.422634 42 H 10.993722 12.213767 13.900959 11.566654 9.466209 43 H 9.610345 11.099120 13.062657 11.485670 9.182398 44 H 5.522571 6.719500 8.685171 7.983118 5.777186 45 H 4.826455 5.503159 7.206618 6.318484 4.272239 46 H 5.800015 6.802140 8.358509 6.287318 3.970832 47 H 5.429681 6.936614 8.818326 7.499761 5.133100 48 H 6.718207 8.072401 9.857011 7.990510 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436912 6.187923 4.651643 4.331919 47 H 4.720203 6.816430 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494471596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095950661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000024 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000098 0.000005703 0.000002200 2 9 0.000002882 0.000004363 0.000001989 3 9 -0.000002734 -0.000002434 -0.000001303 4 8 -0.000001139 -0.000001320 -0.000000631 5 7 0.000005139 -0.000001020 -0.000000307 6 7 0.000004775 -0.000003758 -0.000000669 7 7 0.000007111 -0.000003176 -0.000000425 8 7 -0.000001517 0.000001292 0.000000307 9 7 -0.000003725 -0.000007426 -0.000003360 10 6 0.000006251 -0.000005043 -0.000000989 11 6 0.000006203 -0.000000634 0.000000688 12 6 0.000003105 0.000000398 0.000000554 13 6 0.000000326 0.000000665 0.000000271 14 6 -0.000001190 0.000003169 0.000001136 15 6 -0.000004046 0.000003452 0.000000874 16 6 -0.000000809 0.000003115 0.000001141 17 6 -0.000000348 0.000004024 0.000001492 18 6 -0.000001019 0.000001748 0.000000508 19 6 -0.000003092 -0.000005949 -0.000002629 20 6 -0.000001620 -0.000000251 -0.000000256 21 6 -0.000000896 -0.000000022 -0.000000138 22 6 -0.000001378 -0.000001887 -0.000000939 23 6 -0.000002702 -0.000003988 -0.000001903 24 6 -0.000003446 -0.000004221 -0.000002017 25 6 -0.000002902 -0.000002369 -0.000001257 26 6 0.000000258 0.000000836 0.000000356 27 6 -0.000001217 -0.000000882 -0.000000529 28 6 -0.000001386 -0.000000803 -0.000000271 29 6 -0.000000046 0.000001052 0.000000314 30 6 0.000001372 0.000002782 0.000001147 31 6 0.000001351 0.000002672 0.000001242 32 1 0.000006668 -0.000006700 -0.000001814 33 1 0.000006912 0.000000861 0.000001219 34 1 -0.000001321 -0.000001175 -0.000000609 35 1 -0.000000147 0.000004775 0.000001833 36 1 0.000000121 0.000004876 0.000001919 37 1 0.000000162 0.000001568 0.000000633 38 1 -0.000000797 -0.000001709 -0.000000722 39 1 -0.000004452 -0.000005841 -0.000002800 40 1 -0.000003516 -0.000002517 -0.000001405 41 1 -0.000002347 -0.000002238 -0.000001193 42 1 -0.000000199 0.000001059 0.000000375 43 1 0.000002423 0.000004166 0.000001913 44 1 0.000004010 0.000002354 0.000001372 45 1 0.000003170 0.000000112 0.000000452 46 1 -0.000005068 0.000001764 0.000000071 47 1 -0.000005020 0.000005044 0.000001335 48 1 -0.000004257 0.000003510 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 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 0.000000061 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 8.64D-11 DEPred=-2.39D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.95585531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.820173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706984 2 9 0 -1.697883 11.030902 3.033333 3 9 0 2.321176 9.169579 -0.074206 4 8 0 1.177292 8.315267 4.492397 5 7 0 1.079646 11.286677 4.980742 6 7 0 2.365494 11.070299 5.325296 7 7 0 2.158491 13.025119 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015062 12.028583 10 6 0 2.968297 12.140102 4.843909 11 6 0 0.977174 12.448416 4.315649 12 6 0 0.046933 10.313795 5.240878 13 6 0 0.063483 9.133598 4.239530 14 6 0 -1.258147 8.319282 4.395898 15 6 0 -1.262557 7.089614 3.487100 16 6 0 -1.427920 7.895394 5.824339 17 6 0 -2.170537 7.374850 8.072301 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820743 4.525188 11.313064 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209410 6.270653 10.078578 22 6 0 0.686332 5.659760 10.934058 23 6 0 1.889810 5.153215 10.432553 24 6 0 2.181400 5.264915 9.070388 25 6 0 1.275730 5.875549 8.223222 26 6 0 0.192787 9.629636 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627882 0.693659 29 6 0 0.424144 10.533369 0.153406 30 6 0 -0.604206 11.000375 0.960204 31 6 0 -0.697873 10.542429 2.259064 32 1 0 4.029008 12.289441 4.959953 33 1 0 0.037363 12.824357 3.947035 34 1 0 0.991752 7.853971 5.328301 35 1 0 -2.085135 8.975124 4.125333 36 1 0 -2.727366 7.232224 8.982030 37 1 0 -1.127647 6.672368 10.482492 38 1 0 0.464426 5.577810 11.987986 39 1 0 3.110732 4.872439 8.683989 40 1 0 1.494949 5.956798 7.169189 41 1 0 1.937652 8.464620 2.381720 42 1 0 0.534644 10.864808 -0.868126 43 1 0 -1.328722 11.713619 0.596353 44 1 0 -0.907537 10.831511 5.209501 45 1 0 0.199190 9.921036 6.243319 46 1 0 -0.412162 6.452166 3.721668 47 1 0 -2.178108 6.518182 3.627613 48 1 0 -1.197718 7.387444 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647029 4.215468 4.784577 0.000000 5 N 5.382635 3.401836 5.619252 3.012854 0.000000 6 N 6.202063 4.665370 5.724449 3.113799 1.348681 7 N 7.487704 4.498602 5.767312 4.819146 2.185702 8 N 2.551100 5.225475 7.390693 2.793617 4.523578 9 N 9.328367 12.568284 13.214532 9.002491 10.430034 10 C 7.364449 5.126573 5.781922 4.237997 2.077032 11 C 6.296991 3.287797 5.641626 4.141764 1.342568 12 C 3.966859 2.903770 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822662 15 C 3.752961 3.991136 5.463726 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243502 9.474287 4.990797 5.951791 18 C 2.538383 6.275036 8.760633 4.097417 5.467156 19 C 8.171579 11.458457 12.308121 7.974154 9.425893 20 C 3.975438 7.546958 9.488415 4.770956 6.242645 21 C 4.688187 8.631975 10.857562 6.108094 7.267055 22 C 6.059614 9.846578 11.669336 6.984824 8.201150 23 C 6.749029 10.107779 11.256520 6.766957 8.246088 24 C 6.283989 9.205513 9.944322 5.592038 7.362111 25 C 4.971899 7.896517 8.988376 4.458808 6.311294 26 C 5.204129 2.363726 3.615442 2.349642 2.869858 27 C 6.352224 3.613472 2.343372 2.640446 3.661733 28 C 7.503067 4.066513 1.344076 4.021578 4.602973 29 C 7.740953 3.611719 2.347437 4.930927 4.929536 30 C 6.833868 2.344126 3.602732 4.781205 4.368300 31 C 5.531246 1.355772 4.055061 3.669369 3.334818 32 H 8.283958 6.171959 6.163845 4.913751 3.115238 33 H 6.208872 2.657520 5.894369 4.682815 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451375 35 H 2.844896 2.359799 6.090116 3.348669 4.011339 36 H 2.442361 7.132797 10.547821 6.047822 6.851440 37 H 4.410461 8.649390 11.383071 6.625187 7.512206 38 H 6.753028 10.705027 12.721824 8.011599 9.059312 39 H 7.106788 9.642580 9.787481 5.758533 7.679961 40 H 4.915186 7.283270 7.966893 3.581690 5.776624 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889334 43 H 7.269943 2.557587 4.499282 5.745264 5.020496 44 H 3.696817 2.323814 6.411253 3.345480 2.051439 45 H 3.625001 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409633 2.567399 5.213756 47 H 3.538313 4.576944 6.401322 3.903342 5.931480 48 H 4.648429 3.724845 4.678735 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688094 0.000000 9 N 9.807057 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152139 10.863076 0.000000 11 C 2.201369 1.318663 5.760548 11.720509 2.082952 12 C 2.440317 3.587320 3.289150 9.910041 3.468047 13 C 3.198273 4.419701 2.953873 9.960628 4.224012 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691009 6.889053 3.133091 10.287462 6.726700 16 C 4.971826 6.463479 1.301537 8.865644 6.189145 17 C 6.463587 8.097478 2.300814 7.744380 7.716071 18 C 5.740949 7.617439 1.376349 6.843735 7.045212 19 C 8.882517 11.095707 6.465057 1.159414 9.992930 20 C 6.220590 8.289062 2.455744 5.377781 7.515918 21 C 7.229138 9.254638 3.729608 4.819514 8.482336 22 C 7.971934 10.079877 4.867801 3.501348 9.181073 23 C 7.830852 10.036746 5.070826 2.586422 9.011807 24 C 6.911013 9.155694 4.228669 3.501567 8.108670 25 C 6.047395 8.245409 2.849237 4.820622 7.316363 26 C 3.621218 4.165703 4.409946 11.310338 4.258505 27 C 4.000619 4.543402 5.167419 11.524358 4.469924 28 C 4.962903 4.962430 6.510108 12.848691 5.124466 29 C 5.550277 5.068304 7.178619 13.908600 5.572712 30 C 5.279965 4.722844 6.658383 13.739969 5.398603 31 C 4.366307 4.258629 5.336317 12.503009 4.761805 32 H 2.094531 2.144697 6.883079 10.891974 1.077440 33 H 3.224363 2.147002 6.088901 12.467746 3.140536 34 H 3.497420 5.417428 1.961285 8.143398 4.744711 35 H 5.063376 5.866713 3.314892 10.914406 6.005882 36 H 7.351173 8.954546 3.340556 7.705689 8.582068 37 H 7.624992 9.511949 4.075903 5.620153 8.858131 38 H 8.841546 10.899571 5.825722 3.483165 10.018527 39 H 7.088701 9.347354 4.861796 3.484090 8.221036 40 H 5.505060 7.690731 2.492032 5.631990 6.768377 41 H 3.954397 4.918972 4.919420 10.749337 4.542441 42 H 6.461634 5.754123 8.247093 14.916452 6.338484 43 H 6.035229 5.191577 7.413516 14.629783 6.057061 44 H 3.283772 3.899713 3.763610 10.633703 4.107086 45 H 2.618481 4.195364 2.695686 8.930843 3.814519 46 H 5.622647 7.074762 2.924635 9.531965 6.711151 47 H 6.651933 7.841406 3.442854 10.486376 7.718215 48 H 5.879843 6.795544 4.132811 11.228168 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439280 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866827 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054190 4.644516 4.772229 3.903888 4.682932 18 C 6.703036 4.263517 4.238386 3.656513 4.326016 19 C 10.730337 8.835918 8.881149 8.881423 9.192134 20 C 7.544413 5.242673 5.249809 4.912714 5.438196 21 C 8.531360 6.309996 6.508871 6.131034 6.725131 22 C 9.485451 7.381136 7.567839 7.321310 7.829421 23 C 9.563963 7.548594 7.585015 7.508316 7.869331 24 C 8.698299 6.686725 6.541366 6.558239 6.809072 25 C 7.652506 5.486560 5.287176 5.200074 5.508875 26 C 3.289678 2.527683 1.516852 2.516192 3.004265 27 C 4.022777 3.635858 2.525835 3.555051 3.567980 28 C 4.603282 4.771019 3.793505 4.696191 4.572096 29 C 4.614922 5.106160 4.334264 5.072576 5.081135 30 C 3.982033 4.384010 3.832055 4.406801 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118959 6.635837 7.563608 33 H 1.077243 2.824366 3.702423 4.709090 5.898188 34 H 4.704743 2.636486 1.919518 2.479502 3.009347 35 H 4.634406 2.753579 2.157479 1.089607 2.153862 36 H 7.918800 5.584715 5.821973 4.936892 5.688608 37 H 8.707638 6.489541 6.815498 6.306820 7.009122 38 H 10.311785 8.253928 8.534809 8.253649 8.805287 39 H 9.001661 7.130935 6.869965 7.025351 7.144870 40 H 7.109986 4.979816 4.552369 4.566401 4.737604 41 H 4.531361 3.894746 2.722407 3.780366 3.654292 42 H 5.438306 6.153163 5.413616 6.115861 6.037386 43 H 4.437368 5.042176 4.676268 5.095395 5.453643 44 H 2.639221 1.086291 2.183262 2.663864 4.134550 45 H 3.272434 1.087350 2.157230 2.846473 4.213122 46 H 6.183696 4.175039 2.772093 2.157870 1.088363 47 H 6.752546 4.686162 3.498510 2.163458 1.088352 48 H 5.818391 4.236235 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828120 7.187916 6.530281 10.534340 7.363081 28 C 6.071577 8.466912 7.874891 11.877216 8.739280 29 C 6.522924 8.911650 8.507853 12.898833 9.517897 30 C 5.829170 8.135093 7.910536 12.682272 9.047104 31 C 4.500106 6.782037 6.560215 11.426407 7.714700 32 H 7.059241 8.501427 7.732771 10.104729 8.038739 33 H 5.474121 7.182602 7.017597 11.440358 8.010741 34 H 2.470341 4.214162 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598732 2.934297 37 H 4.825385 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580276 2.144399 41 H 4.847960 7.102642 6.268699 9.801422 6.920525 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684662 8.601618 13.555054 9.808998 44 H 3.044603 4.662542 4.599584 9.535370 5.743996 45 H 2.631778 3.929866 3.455209 7.854300 4.314526 46 H 2.745159 4.782388 4.140481 8.473147 5.014411 47 H 2.699092 4.526498 4.395811 9.382254 5.560887 48 H 3.427878 5.713613 5.374976 10.150568 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706657 9.618990 9.369391 8.139045 7.046761 28 C 10.083644 11.000474 10.732938 9.484249 8.412852 29 C 10.820406 11.833987 11.694233 10.505100 9.356410 30 C 10.279634 11.387072 11.407664 10.316501 9.085672 31 C 8.923647 10.050473 10.126483 9.084960 7.825986 32 H 8.966065 9.529747 9.243984 8.345855 7.705029 33 H 8.978182 10.028514 10.214692 9.380342 8.252591 34 H 5.149254 6.027633 5.844141 4.703371 3.517864 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286434 9.087107 8.705378 7.418612 6.423751 42 H 11.894966 12.899887 12.734368 11.525826 10.396852 43 H 10.990510 12.148160 12.253517 11.212315 9.951651 44 H 6.707960 7.877689 8.206612 7.445467 6.197639 45 H 5.310505 6.356006 6.568105 5.796632 4.630866 46 H 6.362732 7.338471 7.212650 6.061760 4.842051 47 H 6.749221 7.894684 8.044768 7.085181 5.784600 48 H 7.780702 8.868336 8.852767 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138599 5.137601 5.712804 6.259531 6.255107 33 H 3.393948 4.307569 4.737222 4.448578 3.558044 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949830 4.038915 36 H 7.234994 8.256597 9.528860 9.938520 9.113532 37 H 8.326262 9.154264 10.513621 11.135771 10.472803 38 H 10.034504 10.646450 12.028842 12.830295 12.335241 39 H 8.101019 8.172770 9.469658 10.584646 10.536091 40 H 5.845610 6.097648 7.445855 8.444693 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237018 4.263455 45 H 3.443754 4.433332 5.668846 6.124752 5.451762 46 H 3.360048 3.611736 4.716628 5.485264 5.324357 47 H 3.995953 4.611068 5.522615 5.912999 5.448146 48 H 2.664146 3.038880 3.795293 4.214918 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717540 0.000000 33 H 2.932066 4.152755 0.000000 34 H 4.416203 5.388320 5.246283 0.000000 35 H 2.804265 7.004573 4.399249 3.488746 0.000000 36 H 7.763670 9.348857 8.016661 5.250538 5.199776 37 H 9.098728 9.414937 9.050769 5.696817 6.828832 38 H 10.984094 10.351110 10.832900 7.057648 8.936628 39 H 9.377309 8.350065 9.752812 4.963895 8.038060 40 H 7.067236 7.169696 7.724650 2.690975 5.585012 41 H 3.358322 5.064614 5.006857 3.154355 4.414025 42 H 3.376736 6.943102 5.222347 6.904331 5.947166 43 H 2.129381 6.933819 3.785102 6.532442 4.530476 44 H 2.971970 5.153379 2.541277 3.533717 2.451190 45 H 4.130997 4.682294 3.705183 2.395447 3.255573 46 H 4.353286 7.438489 6.392002 2.552901 3.054031 47 H 4.500954 8.579676 6.691650 3.837275 2.508571 48 H 3.199577 7.595240 5.774963 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138265 7.348366 5.422640 42 H 10.993724 12.213775 13.900968 11.566660 9.466213 43 H 9.610343 11.099116 13.062650 11.485658 9.182390 44 H 5.522556 6.719476 8.685133 7.983051 5.777123 45 H 4.826487 5.503175 7.206606 6.318408 4.272167 46 H 5.800006 6.802143 8.358524 6.287364 3.970877 47 H 5.429671 6.936613 8.818340 7.499816 5.133154 48 H 6.718201 8.072402 9.857022 7.990545 5.625149 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246483 4.715574 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371507 6.436930 6.187937 4.651636 4.331920 47 H 4.720206 6.816440 6.074747 4.766710 4.906411 48 H 3.315795 5.104011 4.705299 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499656144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101135056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000027 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000131 0.000005705 0.000002236 2 9 0.000002923 0.000004235 0.000002042 3 9 -0.000002783 -0.000002426 -0.000001239 4 8 -0.000001005 -0.000001363 -0.000000671 5 7 0.000004359 -0.000001539 0.000000514 6 7 0.000004438 -0.000003684 -0.000001101 7 7 0.000007772 -0.000003002 -0.000000148 8 7 -0.000001399 0.000001252 0.000000318 9 7 -0.000003554 -0.000007516 -0.000003285 10 6 0.000006239 -0.000004393 -0.000001157 11 6 0.000006694 -0.000001248 0.000000133 12 6 0.000003203 0.000000778 0.000000664 13 6 0.000000177 0.000000890 0.000000398 14 6 -0.000001080 0.000003198 0.000001041 15 6 -0.000004073 0.000003333 0.000000758 16 6 -0.000001002 0.000003243 0.000001091 17 6 -0.000000166 0.000004070 0.000001573 18 6 -0.000001186 0.000001677 0.000000551 19 6 -0.000003366 -0.000005850 -0.000002739 20 6 -0.000001642 -0.000000228 -0.000000328 21 6 -0.000000838 -0.000000042 -0.000000088 22 6 -0.000001382 -0.000001876 -0.000000849 23 6 -0.000002647 -0.000004001 -0.000001819 24 6 -0.000003448 -0.000004228 -0.000002069 25 6 -0.000002940 -0.000002352 -0.000001277 26 6 0.000000044 0.000000875 0.000000345 27 6 -0.000001338 -0.000000840 -0.000000445 28 6 -0.000001334 -0.000000688 -0.000000653 29 6 -0.000000103 0.000000995 0.000000468 30 6 0.000001360 0.000002706 0.000001308 31 6 0.000001548 0.000002581 0.000001134 32 1 0.000006534 -0.000006735 -0.000001768 33 1 0.000006823 0.000000919 0.000001133 34 1 -0.000001346 -0.000001195 -0.000000631 35 1 -0.000000087 0.000004769 0.000001824 36 1 0.000000134 0.000004862 0.000001871 37 1 0.000000163 0.000001583 0.000000622 38 1 -0.000000775 -0.000001700 -0.000000791 39 1 -0.000004445 -0.000005868 -0.000002804 40 1 -0.000003535 -0.000002539 -0.000001405 41 1 -0.000002263 -0.000002310 -0.000001118 42 1 -0.000000180 0.000001041 0.000000391 43 1 0.000002426 0.000004166 0.000001893 44 1 0.000004170 0.000002352 0.000001440 45 1 0.000003112 0.000000033 0.000000366 46 1 -0.000005072 0.000001778 0.000000065 47 1 -0.000005010 0.000005069 0.000001353 48 1 -0.000004252 0.000003510 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007772 RMS 0.000002805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000066 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= -5.37D-11 DEPred=-2.82D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.98154973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48012 0.51988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15096 A41 2.14633 -0.00000 -0.00000 0.00000 -0.00000 2.14632 A42 1.92942 0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 -0.00000 0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 0.00000 2.08938 A70 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 -0.00000 0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 A85 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D1 0.00054 0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 0.00000 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 0.00000 -3.12099 D5 1.24382 0.00000 0.00001 -0.00000 0.00001 1.24383 D6 -0.85099 -0.00000 0.00001 -0.00000 0.00001 -0.85098 D7 -2.93426 0.00000 0.00001 -0.00000 0.00001 -2.93425 D8 0.00645 0.00000 0.00000 -0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 -0.00000 0.00000 3.07606 D10 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 -0.00000 0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 -0.00000 0.00000 -0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34734 -0.00000 -0.00002 -0.00000 -0.00002 -1.34736 D15 2.79725 -0.00000 -0.00002 -0.00000 -0.00002 2.79723 D16 0.75028 -0.00000 -0.00002 -0.00000 -0.00002 0.75026 D17 1.70803 -0.00000 -0.00002 -0.00000 -0.00002 1.70801 D18 -0.43056 -0.00000 -0.00002 -0.00000 -0.00002 -0.43058 D19 -2.47753 -0.00000 -0.00002 -0.00000 -0.00002 -2.47755 D20 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 -0.00000 0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 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3.08466 D60 3.09661 -0.00000 -0.00000 -0.00000 -0.00000 3.09661 D61 -1.09249 -0.00000 -0.00000 -0.00000 -0.00000 -1.09249 D62 1.00264 -0.00000 -0.00000 -0.00000 -0.00000 1.00264 D63 2.29998 -0.00000 -0.00001 0.00000 -0.00001 2.29996 D64 -0.85168 -0.00000 -0.00001 0.00000 -0.00001 -0.85170 D65 -1.84296 -0.00000 -0.00001 0.00000 -0.00001 -1.84298 D66 1.28856 -0.00000 -0.00001 0.00000 -0.00001 1.28855 D67 0.24783 -0.00000 -0.00001 0.00000 -0.00001 0.24781 D68 -2.90384 -0.00000 -0.00001 0.00000 -0.00001 -2.90385 D69 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D70 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D71 3.11469 -0.00000 -0.00000 0.00000 -0.00000 3.11469 D72 -0.01889 0.00000 -0.00000 0.00000 -0.00000 -0.01889 D73 2.95025 -0.00000 -0.00000 0.00000 -0.00000 2.95024 D74 -0.19017 -0.00000 -0.00001 0.00000 -0.00000 -0.19018 D75 -0.19976 -0.00000 -0.00001 0.00000 -0.00001 -0.19977 D76 2.94300 -0.00000 -0.00001 0.00000 -0.00001 2.94300 D77 3.13786 -0.00000 -0.00000 0.00000 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-0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000019 0.000004 NO Predicted change in Energy=-2.406438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103207 6.706992 2 9 0 -1.697895 11.030894 3.033319 3 9 0 2.321182 9.169575 -0.074199 4 8 0 1.177293 8.315285 4.492406 5 7 0 1.079637 11.286686 4.980746 6 7 0 2.365476 11.070317 5.325339 7 7 0 2.158502 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015038 12.028566 10 6 0 2.968292 12.140111 4.843948 11 6 0 0.977183 12.448412 4.315626 12 6 0 0.046919 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262549 7.089613 3.487106 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170530 7.374865 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525169 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209399 6.270661 10.078579 22 6 0 0.686342 5.659763 10.934055 23 6 0 1.889812 5.153203 10.432544 24 6 0 2.181393 5.264895 9.070377 25 6 0 1.275724 5.875536 8.223215 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221351 9.171549 1.995042 28 6 0 1.317743 9.627877 0.693661 29 6 0 0.424142 10.533355 0.153400 30 6 0 -0.604213 11.000360 0.960193 31 6 0 -0.697880 10.542422 2.259055 32 1 0 4.028999 12.289454 4.960020 33 1 0 0.037381 12.824344 3.946979 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727357 7.232242 8.982039 37 1 0 -1.127629 6.672388 10.482497 38 1 0 0.464443 5.577818 11.987985 39 1 0 3.110719 4.872408 8.683973 40 1 0 1.494937 5.956778 7.169180 41 1 0 1.937656 8.464629 2.381731 42 1 0 0.534642 10.864788 -0.868134 43 1 0 -1.328733 11.713597 0.596336 44 1 0 -0.907550 10.831527 5.209484 45 1 0 0.199164 9.921054 6.243318 46 1 0 -0.412149 6.452172 3.721675 47 1 0 -2.178095 6.518176 3.627620 48 1 0 -1.197711 7.387441 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382622 3.401851 5.619258 3.012845 0.000000 6 N 6.202036 4.665394 5.724491 3.113801 1.348681 7 N 7.487698 4.498627 5.767307 4.819127 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523581 9 N 9.328367 12.568296 13.214517 9.002489 10.430046 10 C 7.364428 5.126601 5.781956 4.237989 2.077032 11 C 6.296991 3.287812 5.641602 4.141743 1.342568 12 C 3.966848 2.903771 5.893347 2.414963 1.442451 13 C 3.993452 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752969 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474282 4.990792 5.951780 18 C 2.538383 6.275041 8.760627 4.097414 5.467153 19 C 8.171579 11.458469 12.308108 7.974152 9.425903 20 C 3.975438 7.546966 9.488407 4.770953 6.242647 21 C 4.688188 8.631982 10.857552 6.108087 7.267050 22 C 6.059615 9.846587 11.669325 6.984818 8.201148 23 C 6.749029 10.107790 11.256507 6.766955 8.246096 24 C 6.283988 9.205525 9.944311 5.592040 7.362127 25 C 4.971899 7.896527 8.988367 4.458811 6.311307 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368316 31 C 5.531244 1.355772 4.055061 3.669369 3.334831 32 H 8.283932 6.171991 6.163899 4.913747 3.115238 33 H 6.208885 2.657522 5.894316 4.682788 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132799 10.547817 6.047816 6.851428 37 H 4.410463 8.649395 11.383061 6.625177 7.512193 38 H 6.753029 10.705035 12.721811 8.011591 9.059306 39 H 7.106787 9.642594 9.787471 5.758539 7.679984 40 H 4.915184 7.283280 7.966886 3.581700 5.776646 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889348 43 H 7.269943 2.557587 4.499282 5.745263 5.020514 44 H 3.696816 2.323809 6.411248 3.345481 2.051440 45 H 3.624976 3.890331 6.706616 2.569226 2.057735 46 H 4.223782 4.805380 5.409624 2.567401 5.213753 47 H 3.538325 4.576943 6.401318 3.903343 5.931481 48 H 4.648436 3.724840 4.678732 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807049 12.012285 7.606812 0.000000 10 C 1.318932 1.355930 6.152131 10.863065 0.000000 11 C 2.201369 1.318663 5.760554 11.720525 2.082952 12 C 2.440317 3.587320 3.289160 9.910061 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691017 6.889051 3.133084 10.287447 6.726705 16 C 4.971816 6.463478 1.301537 8.865643 6.189137 17 C 6.463556 8.097470 2.300814 7.744381 7.716046 18 C 5.740928 7.617435 1.376349 6.843735 7.045194 19 C 8.882507 11.095710 6.465056 1.159414 9.992918 20 C 6.220571 8.289060 2.455743 5.377781 7.515901 21 C 7.229106 9.254630 3.729607 4.819514 8.482306 22 C 7.971906 10.079870 4.867801 3.501348 9.181046 23 C 7.830839 10.036747 5.070825 2.586422 9.011793 24 C 6.911014 9.155702 4.228669 3.501567 8.108668 25 C 6.047396 8.245415 2.849237 4.820622 7.316360 26 C 3.621246 4.165705 4.409946 11.310339 4.258527 27 C 4.000653 4.543396 5.167416 11.524351 4.469948 28 C 4.962945 4.962431 6.510104 12.848682 5.124501 29 C 5.550321 5.068318 7.178617 13.908596 5.572756 30 C 5.280005 4.722866 6.658383 13.739972 5.398646 31 C 4.366340 4.258647 5.336319 12.503015 4.761838 32 H 2.094531 2.144697 6.883066 10.891948 1.077440 33 H 3.224362 2.147002 6.088913 12.467774 3.140536 34 H 3.497416 5.417414 1.961283 8.143397 4.744701 35 H 5.063382 5.866721 3.314892 10.914406 6.005891 36 H 7.351137 8.954538 3.340556 7.705689 8.582038 37 H 7.624949 9.511934 4.075903 5.620153 8.858092 38 H 8.841511 10.899561 5.825721 3.483165 10.018493 39 H 7.088716 9.347368 4.861796 3.484090 8.221046 40 H 5.505077 7.690744 2.492031 5.631990 6.768388 41 H 3.954424 4.918955 4.919415 10.749326 4.542454 42 H 6.461680 5.754140 8.247091 14.916447 6.338532 43 H 6.035268 5.191608 7.413517 14.629788 6.057107 44 H 3.283770 3.899717 3.763629 10.633734 4.107086 45 H 2.618473 4.195365 2.695695 8.930870 3.814514 46 H 5.622652 7.074751 2.924627 9.531947 6.711150 47 H 6.651938 7.841406 3.442844 10.486355 7.718219 48 H 5.879860 6.795544 4.132806 11.228153 6.761077 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644512 4.772226 3.903889 4.682935 18 C 6.703042 4.263523 4.238387 3.656512 4.326012 19 C 10.730352 8.835937 8.881153 8.881421 9.192120 20 C 7.544422 5.242684 5.249811 4.912713 5.438188 21 C 8.531366 6.310002 6.508870 6.131033 6.725126 22 C 9.485460 7.381146 7.567840 7.321309 7.829413 23 C 9.563977 7.548612 7.585019 7.508314 7.869318 24 C 8.698316 6.686748 6.541373 6.558236 6.809056 25 C 7.652521 5.486582 5.287182 5.200072 5.508860 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022756 3.635859 2.525835 3.555050 3.567978 28 C 4.603263 4.771021 3.793505 4.696190 4.572092 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702408 31 C 3.266208 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118966 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709086 5.898173 34 H 4.704730 2.636490 1.919518 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918804 5.584709 5.821969 4.936893 5.688611 37 H 8.707640 6.489540 6.815494 6.306819 7.009122 38 H 10.311792 8.253935 8.534807 8.253648 8.805281 39 H 9.001682 7.130964 6.869974 7.025348 7.144851 40 H 7.110004 4.979843 4.552379 4.566398 4.737586 41 H 4.531334 3.894747 2.722406 3.780365 3.654290 42 H 5.438298 6.153165 5.413616 6.115859 6.037380 43 H 4.437377 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213118 46 H 6.183682 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258216 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466909 7.874887 11.877208 8.739275 29 C 6.522922 8.911648 8.507851 12.898830 9.517894 30 C 5.829169 8.135093 7.910537 12.682275 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059230 8.501393 7.732744 10.104702 8.038710 33 H 5.474129 7.182620 7.017614 11.440386 8.010763 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667716 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102636 6.268693 9.801411 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474605 8.684664 8.601620 13.555059 9.809001 44 H 3.044614 4.662552 4.599602 9.535400 5.744020 45 H 2.631771 3.929851 3.455211 7.854326 4.314539 46 H 2.745160 4.782392 4.140477 8.473129 5.014402 47 H 2.699091 4.526502 4.395805 9.382234 5.560876 48 H 3.427878 5.713615 5.374973 10.150554 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885038 6.674440 27 C 8.706650 9.618983 9.369385 8.139041 7.046757 28 C 10.083637 11.000467 10.732931 9.484243 8.412848 29 C 10.820402 11.833984 11.694230 10.505098 9.356408 30 C 10.279635 11.387074 11.407666 10.316504 9.085674 31 C 8.923649 10.050476 10.126488 9.084966 7.825991 32 H 8.966021 9.529704 9.243956 8.345844 7.705018 33 H 8.978205 10.028540 10.214718 9.380366 8.252613 34 H 5.149248 6.027627 5.844140 4.703373 3.517867 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418604 6.423744 42 H 11.894962 12.899883 12.734363 11.525823 10.396849 43 H 10.990514 12.148164 12.253522 11.212320 9.951655 44 H 6.707980 7.877712 8.206640 7.445499 6.197669 45 H 5.310510 6.356017 6.568128 5.796664 4.630895 46 H 6.362726 7.338462 7.212635 6.061740 4.842033 47 H 6.749215 7.894673 8.044750 7.085157 5.784578 48 H 7.780698 8.868329 8.852755 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138628 5.137637 5.712856 6.259591 6.255161 33 H 3.393914 4.307524 4.737173 4.448534 3.558013 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234991 8.256593 9.528857 9.938519 9.113532 37 H 8.326258 9.154256 10.513614 11.135767 10.472803 38 H 10.034501 10.646441 12.028834 12.830291 12.335242 39 H 8.101024 8.172767 9.469653 10.584644 10.536095 40 H 5.845615 6.097647 7.445852 8.444692 8.270168 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611730 4.716620 5.485255 5.324349 47 H 3.995952 4.611066 5.522612 5.912994 5.448142 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717580 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388310 5.246270 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763670 9.348816 8.016683 5.250531 5.199777 37 H 9.098728 9.414882 9.050791 5.696807 6.828834 38 H 10.984096 10.351058 10.832926 7.057641 8.936630 39 H 9.377316 8.350068 9.752836 4.963902 8.038060 40 H 7.067242 7.169703 7.724669 2.690986 5.585011 41 H 3.358322 5.064639 5.006812 3.154352 4.414025 42 H 3.376736 6.943169 5.222303 6.904330 5.947166 43 H 2.129381 6.933877 3.785081 6.532442 4.530476 44 H 2.971965 5.153378 2.541286 3.533724 2.451193 45 H 4.130997 4.682287 3.705191 2.395455 3.255564 46 H 4.353280 7.438492 6.391981 2.552898 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774940 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844802 10.138252 7.348359 5.422636 42 H 10.993723 12.213771 13.900963 11.566656 9.466211 43 H 9.610344 11.099118 13.062654 11.485664 9.182394 44 H 5.522564 6.719489 8.685153 7.983085 5.777155 45 H 4.826471 5.503167 7.206613 6.318447 4.272204 46 H 5.800011 6.802141 8.358516 6.287340 3.970854 47 H 5.429676 6.936613 8.818332 7.499787 5.133126 48 H 6.718204 8.072401 9.857016 7.990527 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436920 6.187929 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906405 48 H 3.315798 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496901920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098380912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3170 2639. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000112 0.000005702 0.000002213 2 9 0.000002890 0.000004309 0.000002024 3 9 -0.000002772 -0.000002423 -0.000001266 4 8 -0.000001077 -0.000001332 -0.000000649 5 7 0.000004815 -0.000001168 0.000000054 6 7 0.000004672 -0.000003770 -0.000000896 7 7 0.000007291 -0.000003070 -0.000000304 8 7 -0.000001453 0.000001269 0.000000325 9 7 -0.000003664 -0.000007451 -0.000003342 10 6 0.000006250 -0.000004817 -0.000001021 11 6 0.000006444 -0.000000880 0.000000409 12 6 0.000003130 0.000000556 0.000000615 13 6 0.000000260 0.000000727 0.000000325 14 6 -0.000001138 0.000003187 0.000001098 15 6 -0.000004058 0.000003400 0.000000822 16 6 -0.000000911 0.000003179 0.000001122 17 6 -0.000000269 0.000004045 0.000001523 18 6 -0.000001078 0.000001712 0.000000524 19 6 -0.000003146 -0.000005958 -0.000002607 20 6 -0.000001633 -0.000000242 -0.000000277 21 6 -0.000000882 -0.000000023 -0.000000143 22 6 -0.000001433 -0.000001860 -0.000000884 23 6 -0.000002683 -0.000003982 -0.000001902 24 6 -0.000003440 -0.000004215 -0.000002089 25 6 -0.000002930 -0.000002354 -0.000001263 26 6 0.000000198 0.000000832 0.000000346 27 6 -0.000001270 -0.000000865 -0.000000502 28 6 -0.000001340 -0.000000775 -0.000000428 29 6 -0.000000072 0.000001029 0.000000383 30 6 0.000001361 0.000002763 0.000001201 31 6 0.000001419 0.000002648 0.000001192 32 1 0.000006624 -0.000006712 -0.000001798 33 1 0.000006898 0.000000879 0.000001200 34 1 -0.000001336 -0.000001183 -0.000000619 35 1 -0.000000120 0.000004777 0.000001826 36 1 0.000000125 0.000004867 0.000001899 37 1 0.000000169 0.000001568 0.000000628 38 1 -0.000000785 -0.000001712 -0.000000738 39 1 -0.000004442 -0.000005853 -0.000002797 40 1 -0.000003523 -0.000002526 -0.000001401 41 1 -0.000002320 -0.000002264 -0.000001162 42 1 -0.000000189 0.000001054 0.000000378 43 1 0.000002428 0.000004166 0.000001907 44 1 0.000004070 0.000002360 0.000001402 45 1 0.000003144 0.000000069 0.000000424 46 1 -0.000005067 0.000001769 0.000000069 47 1 -0.000005016 0.000005056 0.000001344 48 1 -0.000004254 0.000003511 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.46D-11 DEPred=-2.41D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.15108539D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.283555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706986 2 9 0 -1.697887 11.030899 3.033329 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177293 8.315274 4.492400 5 7 0 1.079644 11.286680 4.980743 6 7 0 2.365488 11.070305 5.325310 7 7 0 2.158496 13.025118 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015055 12.028578 10 6 0 2.968296 12.140104 4.843922 11 6 0 0.977178 12.448415 4.315640 12 6 0 0.046929 10.313800 5.240877 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262555 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170534 7.374854 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820743 4.525182 11.313060 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659759 10.934057 23 6 0 1.889811 5.153211 10.432550 24 6 0 2.181399 5.264910 9.070385 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424142 10.533364 0.153404 30 6 0 -0.604209 11.000370 0.960201 31 6 0 -0.697876 10.542427 2.259061 32 1 0 4.029006 12.289444 4.959976 33 1 0 0.037370 12.824353 3.947015 34 1 0 0.991751 7.853977 5.328303 35 1 0 -2.085136 8.975123 4.125332 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464430 5.577809 11.987985 39 1 0 3.110729 4.872432 8.683985 40 1 0 1.494947 5.956795 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864801 -0.868129 43 1 0 -1.328726 11.713612 0.596348 44 1 0 -0.907541 10.831517 5.209495 45 1 0 0.199181 9.921042 6.243318 46 1 0 -0.412158 6.452168 3.721670 47 1 0 -2.178104 6.518181 3.627616 48 1 0 -1.197716 7.387443 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401841 5.619254 3.012851 0.000000 6 N 6.202055 4.665378 5.724464 3.113800 1.348681 7 N 7.487703 4.498611 5.767311 4.819139 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568288 13.214527 9.002491 10.430038 10 C 7.364443 5.126583 5.781934 4.237994 2.077032 11 C 6.296992 3.287802 5.641617 4.141756 1.342568 12 C 3.966856 2.903770 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243502 9.474285 4.990796 5.951788 18 C 2.538383 6.275038 8.760630 4.097416 5.467156 19 C 8.171579 11.458461 12.308117 7.974154 9.425896 20 C 3.975438 7.546960 9.488412 4.770956 6.242646 21 C 4.688188 8.631978 10.857559 6.108093 7.267055 22 C 6.059614 9.846581 11.669333 6.984822 8.201151 23 C 6.749029 10.107783 11.256516 6.766957 8.246091 24 C 6.283989 9.205516 9.944318 5.592038 7.362115 25 C 4.971899 7.896520 8.988373 4.458809 6.311297 26 C 5.204128 2.363726 3.615442 2.349641 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503066 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833868 2.344126 3.602732 4.781205 4.368306 31 C 5.531246 1.355772 4.055061 3.669369 3.334822 32 H 8.283950 6.171970 6.163865 4.913749 3.115238 33 H 6.208878 2.657521 5.894350 4.682805 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442361 7.132797 10.547820 6.047820 6.851437 37 H 4.410461 8.649393 11.383068 6.625185 7.512205 38 H 6.753028 10.705031 12.721820 8.011597 9.059312 39 H 7.106788 9.642584 9.787477 5.758534 7.679966 40 H 4.915186 7.283272 7.966890 3.581692 5.776629 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889339 43 H 7.269943 2.557587 4.499282 5.745264 5.020502 44 H 3.696818 2.323812 6.411251 3.345480 2.051439 45 H 3.624993 3.890332 6.706613 2.569224 2.057736 46 H 4.223776 4.805382 5.409629 2.567399 5.213755 47 H 3.538317 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724843 4.678733 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688094 0.000000 9 N 9.807054 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863072 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289154 9.910048 3.468047 13 C 3.198276 4.419700 2.953873 9.960630 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691011 6.889053 3.133089 10.287457 6.726702 16 C 4.971823 6.463479 1.301537 8.865644 6.189143 17 C 6.463577 8.097476 2.300814 7.744381 7.716064 18 C 5.740942 7.617439 1.376349 6.843735 7.045207 19 C 8.882513 11.095708 6.465057 1.159414 9.992926 20 C 6.220584 8.289062 2.455743 5.377781 7.515913 21 C 7.229129 9.254638 3.729608 4.819514 8.482328 22 C 7.971926 10.079876 4.867801 3.501348 9.181066 23 C 7.830847 10.036747 5.070826 2.586422 9.011802 24 C 6.911012 9.155695 4.228669 3.501567 8.108668 25 C 6.047394 8.245409 2.849237 4.820622 7.316360 26 C 3.621228 4.165704 4.409946 11.310338 4.258513 27 C 4.000631 4.543400 5.167418 11.524356 4.469932 28 C 4.962918 4.962430 6.510107 12.848688 5.124478 29 C 5.550292 5.068309 7.178618 13.908599 5.572727 30 C 5.279979 4.722852 6.658383 13.739970 5.398618 31 C 4.366319 4.258635 5.336317 12.503011 4.761816 32 H 2.094531 2.144697 6.883074 10.891965 1.077440 33 H 3.224363 2.147002 6.088905 12.467756 3.140536 34 H 3.497418 5.417423 1.961285 8.143398 4.744707 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351162 8.954545 3.340556 7.705689 8.582059 37 H 7.624981 9.511947 4.075903 5.620153 8.858122 38 H 8.841537 10.899570 5.825722 3.483165 10.018518 39 H 7.088703 9.347356 4.861796 3.484090 8.221036 40 H 5.505063 7.690732 2.492032 5.631990 6.768378 41 H 3.954406 4.918966 4.919418 10.749334 4.542446 42 H 6.461650 5.754129 8.247092 14.916451 6.338501 43 H 6.035242 5.191588 7.413516 14.629785 6.057077 44 H 3.283771 3.899714 3.763617 10.633714 4.107086 45 H 2.618479 4.195365 2.695689 8.930852 3.814518 46 H 5.622648 7.074758 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879849 6.795544 4.132810 11.228163 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054192 4.644515 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730342 8.835924 8.881151 8.881422 9.192130 20 C 7.544417 5.242677 5.249810 4.912713 5.438193 21 C 8.531364 6.310000 6.508872 6.131034 6.725129 22 C 9.485456 7.381141 7.567840 7.321310 7.829418 23 C 9.563968 7.548600 7.585016 7.508316 7.869327 24 C 8.698303 6.686732 6.541368 6.558238 6.809067 25 C 7.652510 5.486567 5.287177 5.200073 5.508870 26 C 3.289673 2.527683 1.516852 2.516192 3.004264 27 C 4.022769 3.635859 2.525835 3.555050 3.567979 28 C 4.603275 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106160 4.334264 5.072575 5.081133 30 C 3.982033 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702417 4.709088 5.898182 34 H 4.704738 2.636487 1.919518 2.479502 3.009346 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584714 5.821972 4.936892 5.688608 37 H 8.707642 6.489543 6.815498 6.306820 7.009121 38 H 10.311790 8.253932 8.534809 8.253649 8.805285 39 H 9.001666 7.130943 6.869967 7.025350 7.144865 40 H 7.109989 4.979823 4.552371 4.566399 4.737599 41 H 4.531351 3.894747 2.722406 3.780365 3.654290 42 H 5.438302 6.153163 5.413616 6.115860 6.037383 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183690 4.175039 2.772093 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877214 8.739279 29 C 6.522923 8.911649 8.507852 12.898832 9.517896 30 C 5.829169 8.135093 7.910536 12.682273 9.047105 31 C 4.500105 6.782037 6.560216 11.426409 7.714701 32 H 7.059237 8.501416 7.732762 10.104719 8.038729 33 H 5.474124 7.182610 7.017604 11.440368 8.010749 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044608 4.662547 4.599591 9.535380 5.744005 45 H 2.631776 3.929862 3.455211 7.854309 4.314531 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526499 4.395808 9.382248 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369389 8.139043 7.046759 28 C 10.083642 11.000472 10.732936 9.484247 8.412850 29 C 10.820405 11.833987 11.694232 10.505099 9.356409 30 C 10.279635 11.387073 11.407665 10.316501 9.085672 31 C 8.923648 10.050474 10.126485 9.084962 7.825987 32 H 8.966052 9.529734 9.243974 8.345849 7.705023 33 H 8.978192 10.028525 10.214701 9.380349 8.252598 34 H 5.149253 6.027632 5.844141 4.703371 3.517865 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087104 8.705374 7.418609 6.423748 42 H 11.894965 12.899886 12.734366 11.525825 10.396850 43 H 10.990512 12.148162 12.253518 11.212316 9.951652 44 H 6.707968 7.877698 8.206622 7.445477 6.197649 45 H 5.310508 6.356011 6.568113 5.796642 4.630875 46 H 6.362730 7.338468 7.212645 6.061754 4.842045 47 H 6.749218 7.894680 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137614 5.712822 6.259552 6.255126 33 H 3.393936 4.307553 4.737204 4.448562 3.558032 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234993 8.256595 9.528859 9.938519 9.113532 37 H 8.326262 9.154262 10.513620 11.135771 10.472804 38 H 10.034504 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172768 9.469656 10.584645 10.536092 40 H 5.845611 6.097647 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176233 5.237016 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717554 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388317 5.246279 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763670 9.348845 8.016671 5.250535 5.199777 37 H 9.098729 9.414921 9.050780 5.696815 6.828833 38 H 10.984095 10.351095 10.832912 7.057646 8.936629 39 H 9.377311 8.350062 9.752818 4.963897 8.038060 40 H 7.067236 7.169695 7.724654 2.690977 5.585012 41 H 3.358322 5.064623 5.006841 3.154354 4.414025 42 H 3.376736 6.943126 5.222331 6.904331 5.947166 43 H 2.129381 6.933840 3.785094 6.532442 4.530475 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682292 3.705186 2.395450 3.255570 46 H 4.353284 7.438490 6.391994 2.552899 3.054031 47 H 4.500953 8.579679 6.691648 3.837274 2.508572 48 H 3.199575 7.595247 5.774954 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844810 10.138261 7.348363 5.422637 42 H 10.993723 12.213774 13.900967 11.566658 9.466211 43 H 9.610343 11.099118 13.062652 11.485659 9.182390 44 H 5.522560 6.719483 8.685141 7.983061 5.777133 45 H 4.826483 5.503175 7.206610 6.318420 4.272177 46 H 5.800007 6.802142 8.358521 6.287357 3.970871 47 H 5.429672 6.936612 8.818337 7.499807 5.133146 48 H 6.718202 8.072401 9.857020 7.990539 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371504 6.436926 6.187934 4.651637 4.331920 47 H 4.720205 6.816438 6.074745 4.766712 4.906409 48 H 3.315796 5.104008 4.705296 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498554423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100033364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2004 991. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005709 0.000002222 2 9 0.000002920 0.000004272 0.000002009 3 9 -0.000002748 -0.000002434 -0.000001276 4 8 -0.000001058 -0.000001332 -0.000000630 5 7 0.000004630 -0.000001334 0.000000224 6 7 0.000004488 -0.000003701 -0.000000926 7 7 0.000007515 -0.000003057 -0.000000280 8 7 -0.000001454 0.000001248 0.000000311 9 7 -0.000003659 -0.000007457 -0.000003359 10 6 0.000006277 -0.000004623 -0.000001067 11 6 0.000006533 -0.000001113 0.000000328 12 6 0.000003237 0.000000673 0.000000633 13 6 0.000000215 0.000000828 0.000000302 14 6 -0.000001116 0.000003205 0.000001077 15 6 -0.000004073 0.000003375 0.000000793 16 6 -0.000000943 0.000003197 0.000001105 17 6 -0.000000219 0.000004055 0.000001554 18 6 -0.000001111 0.000001705 0.000000537 19 6 -0.000003071 -0.000006018 -0.000002508 20 6 -0.000001637 -0.000000234 -0.000000290 21 6 -0.000000857 -0.000000019 -0.000000153 22 6 -0.000001503 -0.000001821 -0.000000841 23 6 -0.000002740 -0.000003952 -0.000001912 24 6 -0.000003426 -0.000004219 -0.000002187 25 6 -0.000002976 -0.000002336 -0.000001277 26 6 0.000000098 0.000000884 0.000000326 27 6 -0.000001337 -0.000000839 -0.000000420 28 6 -0.000001331 -0.000000741 -0.000000525 29 6 -0.000000107 0.000001037 0.000000401 30 6 0.000001330 0.000002731 0.000001302 31 6 0.000001526 0.000002571 0.000001171 32 1 0.000006589 -0.000006716 -0.000001771 33 1 0.000006858 0.000000900 0.000001146 34 1 -0.000001327 -0.000001199 -0.000000622 35 1 -0.000000101 0.000004758 0.000001833 36 1 0.000000131 0.000004868 0.000001886 37 1 0.000000179 0.000001580 0.000000630 38 1 -0.000000765 -0.000001708 -0.000000744 39 1 -0.000004428 -0.000005881 -0.000002794 40 1 -0.000003526 -0.000002541 -0.000001396 41 1 -0.000002284 -0.000002283 -0.000001148 42 1 -0.000000183 0.000001046 0.000000374 43 1 0.000002427 0.000004162 0.000001892 44 1 0.000004110 0.000002352 0.000001421 45 1 0.000003129 0.000000064 0.000000380 46 1 -0.000005069 0.000001770 0.000000067 47 1 -0.000005012 0.000005061 0.000001348 48 1 -0.000004254 0.000003507 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007515 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 3.55D-11 DEPred=-3.28D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.70626400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.107715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103225 6.707000 2 9 0 -1.697907 11.030885 3.033304 3 9 0 2.321190 9.169572 -0.074191 4 8 0 1.177295 8.315304 4.492416 5 7 0 1.079627 11.286696 4.980751 6 7 0 2.365457 11.070337 5.325382 7 7 0 2.158508 13.025114 4.211846 8 7 0 -0.480522 7.326304 6.511775 9 7 0 3.577080 4.015011 12.028549 10 6 0 2.968283 12.140123 4.843988 11 6 0 0.977188 12.448409 4.315605 12 6 0 0.046904 10.313822 5.240870 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262539 7.089612 3.487111 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170522 7.374882 8.072315 18 6 0 -0.877207 7.027845 7.795481 19 6 0 2.820744 4.525148 11.313037 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209386 6.270676 10.078581 22 6 0 0.686355 5.659770 10.934053 23 6 0 1.889813 5.153190 10.432534 24 6 0 2.181384 5.264869 9.070364 25 6 0 1.275716 5.875517 8.223206 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995047 28 6 0 1.317747 9.627873 0.693663 29 6 0 0.424140 10.533342 0.153394 30 6 0 -0.604220 11.000345 0.960181 31 6 0 -0.697887 10.542415 2.259046 32 1 0 4.028987 12.289471 4.960086 33 1 0 0.037395 12.824331 3.946926 34 1 0 0.991750 7.854001 5.328316 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727346 7.232265 8.982049 37 1 0 -1.127606 6.672418 10.482504 38 1 0 0.464464 5.577836 11.987986 39 1 0 3.110700 4.872365 8.683954 40 1 0 1.494920 5.956749 7.169168 41 1 0 1.937663 8.464640 2.381742 42 1 0 0.534642 10.864769 -0.868142 43 1 0 -1.328743 11.713575 0.596318 44 1 0 -0.907564 10.831540 5.209468 45 1 0 0.199138 9.921071 6.243317 46 1 0 -0.412135 6.452177 3.721683 47 1 0 -2.178082 6.518169 3.627626 48 1 0 -1.197703 7.387436 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647018 4.215468 4.784576 0.000000 5 N 5.382606 3.401865 5.619264 3.012837 0.000000 6 N 6.202007 4.665416 5.724531 3.113803 1.348681 7 N 7.487687 4.498650 5.767302 4.819109 2.185702 8 N 2.551100 5.225487 7.390682 2.793616 4.523584 9 N 9.328367 12.568309 13.214502 9.002488 10.430059 10 C 7.364405 5.126628 5.781988 4.237982 2.077032 11 C 6.296986 3.287826 5.641579 4.141722 1.342568 12 C 3.966833 2.903772 5.893349 2.414962 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752979 3.991130 5.463719 2.909596 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301197 17 C 1.711866 6.243505 9.474278 4.990786 5.951767 18 C 2.538383 6.275046 8.760621 4.097410 5.467149 19 C 8.171579 11.458482 12.308095 7.974151 9.425915 20 C 3.975438 7.546973 9.488398 4.770950 6.242648 21 C 4.688189 8.631987 10.857541 6.108078 7.267041 22 C 6.059616 9.846594 11.669312 6.984810 8.201144 23 C 6.749029 10.107801 11.256496 6.766953 8.246105 24 C 6.283987 9.205538 9.944302 5.592044 7.362147 25 C 4.971897 7.896539 8.988360 4.458816 6.311325 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352219 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929562 30 C 6.833865 2.344125 3.602732 4.781205 4.368331 31 C 5.531241 1.355772 4.055061 3.669369 3.334845 32 H 8.283904 6.172021 6.163951 4.913743 3.115238 33 H 6.208892 2.657523 5.894266 4.682762 2.125879 34 H 4.138687 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132799 10.547813 6.047809 6.851412 37 H 4.410464 8.649396 11.383048 6.625164 7.512172 38 H 6.753031 10.705041 12.721797 8.011581 9.059296 39 H 7.106786 9.642609 9.787463 5.758548 7.680014 40 H 4.915182 7.283294 7.966882 3.581713 5.776675 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889362 43 H 7.269941 2.557587 4.499282 5.745263 5.020531 44 H 3.696812 2.323805 6.411243 3.345481 2.051440 45 H 3.624949 3.890328 6.706621 2.569228 2.057734 46 H 4.223792 4.805377 5.409618 2.567403 5.213750 47 H 3.538340 4.576942 6.401316 3.903345 5.931481 48 H 4.648444 3.724836 4.678731 3.271878 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807043 12.012291 7.606811 0.000000 10 C 1.318932 1.355930 6.152124 10.863057 0.000000 11 C 2.201369 1.318663 5.760559 11.720544 2.082952 12 C 2.440317 3.587320 3.289171 9.910083 3.468046 13 C 3.198292 4.419692 2.953878 9.960637 4.224022 14 C 4.643568 5.818266 2.463257 10.008172 5.715093 15 C 5.691026 6.889049 3.133077 10.287431 6.726711 16 C 4.971806 6.463476 1.301537 8.865643 6.189130 17 C 6.463523 8.097459 2.300814 7.744381 7.716018 18 C 5.740906 7.617430 1.376349 6.843735 7.045175 19 C 8.882500 11.095715 6.465056 1.159414 9.992908 20 C 6.220553 8.289058 2.455743 5.377781 7.515884 21 C 7.229071 9.254617 3.729607 4.819514 8.482273 22 C 7.971876 10.079861 4.867800 3.501349 9.181017 23 C 7.830828 10.036750 5.070825 2.586423 9.011781 24 C 6.911022 9.155715 4.228668 3.501567 8.108674 25 C 6.047402 8.245427 2.849236 4.820622 7.316365 26 C 3.621273 4.165707 4.409947 11.310340 4.258549 27 C 4.000686 4.543390 5.167413 11.524345 4.469971 28 C 4.962985 4.962432 6.510101 12.848675 5.124536 29 C 5.550363 5.068331 7.178615 13.908593 5.572798 30 C 5.280043 4.722888 6.658384 13.739975 5.398687 31 C 4.366371 4.258663 5.336321 12.503020 4.761869 32 H 2.094531 2.144697 6.883055 10.891927 1.077440 33 H 3.224362 2.147002 6.088924 12.467803 3.140536 34 H 3.497413 5.417401 1.961281 8.143396 4.744692 35 H 5.063388 5.866730 3.314893 10.914407 6.005900 36 H 7.351099 8.954524 3.340556 7.705690 8.582005 37 H 7.624900 9.511911 4.075901 5.620154 8.858046 38 H 8.841472 10.899545 5.825720 3.483166 10.018455 39 H 7.088741 9.347391 4.861795 3.484089 8.221066 40 H 5.505103 7.690766 2.492031 5.631990 6.768410 41 H 3.954451 4.918940 4.919410 10.749314 4.542468 42 H 6.461724 5.754156 8.247089 14.916442 6.338578 43 H 6.035306 5.191637 7.413519 14.629795 6.057151 44 H 3.283767 3.899720 3.763649 10.633765 4.107086 45 H 2.618464 4.195365 2.695705 8.930898 3.814509 46 H 5.622657 7.074741 2.924618 9.531927 6.711150 47 H 6.651944 7.841407 3.442834 10.486333 7.718224 48 H 5.879878 6.795544 4.132800 11.228138 6.761091 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696043 2.528894 1.560214 0.000000 15 C 5.866812 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644505 4.772222 3.903889 4.682938 18 C 6.703046 4.263527 4.238386 3.656511 4.326009 19 C 10.730369 8.835957 8.881158 8.881419 9.192105 20 C 7.544430 5.242695 5.249812 4.912711 5.438180 21 C 8.531368 6.310005 6.508867 6.131032 6.725122 22 C 9.485466 7.381154 7.567838 7.321307 7.829405 23 C 9.563991 7.548630 7.585022 7.508312 7.869305 24 C 8.698337 6.686774 6.541381 6.558234 6.809039 25 C 7.652540 5.486607 5.287190 5.200069 5.508844 26 C 3.289653 2.527684 1.516853 2.516191 3.004262 27 C 4.022735 3.635860 2.525835 3.555049 3.567976 28 C 4.603245 4.771023 3.793505 4.696189 4.572089 29 C 4.614904 5.106164 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118974 6.635846 7.563626 33 H 1.077243 2.824365 3.702388 4.709081 5.898158 34 H 4.704718 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918802 5.584700 5.821965 4.936893 5.688616 37 H 8.707633 6.489532 6.815486 6.306818 7.009122 38 H 10.311794 8.253938 8.534804 8.253646 8.805276 39 H 9.001710 7.130997 6.869986 7.025345 7.144829 40 H 7.110029 4.979876 4.552393 4.566395 4.737564 41 H 4.531308 3.894747 2.722406 3.780365 3.654290 42 H 5.438290 6.153167 5.413616 6.115858 6.037375 43 H 4.437386 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708428 1.398899 22 C 5.964675 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828116 7.187908 6.530273 10.534328 7.363071 28 C 6.071574 8.466905 7.874883 11.877201 8.739270 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059220 8.501357 7.732717 10.104680 8.038683 33 H 5.474136 7.182634 7.017630 11.440414 8.010782 34 H 2.470334 4.214149 3.203504 7.088256 3.802755 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050248 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801401 6.920509 42 H 7.580114 9.971409 9.579857 13.921141 10.586345 43 H 6.474606 8.684664 8.601622 13.555066 9.809004 44 H 3.044623 4.662557 4.599617 9.535430 5.744041 45 H 2.631763 3.929835 3.455211 7.854353 4.314551 46 H 2.745160 4.782396 4.140473 8.473111 5.014392 47 H 2.699091 4.526508 4.395800 9.382213 5.560864 48 H 3.427878 5.713618 5.374970 10.150540 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706642 9.618974 9.369379 8.139038 7.046756 28 C 10.083629 11.000458 10.732924 9.484239 8.412844 29 C 10.820397 11.833979 11.694227 10.505097 9.356408 30 C 10.279634 11.387074 11.407668 10.316508 9.085678 31 C 8.923649 10.050477 10.126492 9.084973 7.825998 32 H 8.965974 9.529659 9.243931 8.345841 7.705015 33 H 8.978223 10.028561 10.214743 9.380393 8.252638 34 H 5.149239 6.027621 5.844138 4.703378 3.517872 35 H 6.802475 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286411 9.087083 8.705357 7.418597 6.423739 42 H 11.894957 12.899877 12.734359 11.525820 10.396847 43 H 10.990515 12.148166 12.253527 11.212326 9.951661 44 H 6.707995 7.877732 8.206668 7.445532 6.197700 45 H 5.310510 6.356026 6.568151 5.796698 4.630927 46 H 6.362719 7.338452 7.212618 6.061718 4.842012 47 H 6.749209 7.894664 8.044731 7.085132 5.784554 48 H 7.780693 8.868322 8.852742 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138657 5.137673 5.712906 6.259648 6.255213 33 H 3.393882 4.307480 4.737126 4.448493 3.557982 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256589 9.528853 9.938517 9.113531 37 H 8.326251 9.154246 10.513604 11.135760 10.472799 38 H 10.034497 10.646431 12.028824 12.830285 12.335241 39 H 8.101031 8.172767 9.469651 10.584645 10.536102 40 H 5.845623 6.097650 7.445852 8.444694 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237006 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485248 5.324343 47 H 3.995951 4.611065 5.522610 5.912991 5.448138 48 H 2.664144 3.038880 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717619 0.000000 33 H 2.932017 4.152755 0.000000 34 H 4.416203 5.388302 5.246257 0.000000 35 H 2.804265 7.004593 4.399254 3.488743 0.000000 36 H 7.763669 9.348773 8.016699 5.250523 5.199779 37 H 9.098725 9.414820 9.050804 5.696794 6.828835 38 H 10.984096 10.351002 10.832946 7.057632 8.936632 39 H 9.377326 8.350084 9.752866 4.963911 8.038060 40 H 7.067251 7.169721 7.724695 2.691001 5.585010 41 H 3.358322 5.064665 5.006768 3.154350 4.414026 42 H 3.376736 6.943232 5.222262 6.904329 5.947166 43 H 2.129381 6.933931 3.785061 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533731 2.451194 45 H 4.130997 4.682280 3.705198 2.395462 3.255555 46 H 4.353275 7.438495 6.391961 2.552895 3.054031 47 H 4.500949 8.579690 6.691635 3.837268 2.508573 48 H 3.199567 7.595281 5.774919 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844788 10.138238 7.348356 5.422636 42 H 10.993721 12.213764 13.900957 11.566655 9.466211 43 H 9.610344 11.099117 13.062656 11.485672 9.182401 44 H 5.522568 6.719496 8.685170 7.983124 5.777191 45 H 4.826452 5.503154 7.206615 6.318491 4.272247 46 H 5.800016 6.802140 8.358508 6.287313 3.970827 47 H 5.429684 6.936616 8.818326 7.499756 5.133094 48 H 6.718209 8.072401 9.857011 7.990506 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371498 6.436913 6.187923 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906399 48 H 3.315800 5.103999 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494370199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095849262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000020 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3439. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3439. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2367 627. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000076 0.000005708 0.000002211 2 9 0.000002877 0.000004357 0.000002000 3 9 -0.000002746 -0.000002431 -0.000001284 4 8 -0.000001120 -0.000001360 -0.000000668 5 7 0.000004991 -0.000001298 -0.000000207 6 7 0.000004755 -0.000003644 -0.000000690 7 7 0.000007393 -0.000003167 -0.000000376 8 7 -0.000001522 0.000001306 0.000000342 9 7 -0.000003702 -0.000007442 -0.000003343 10 6 0.000006202 -0.000004914 -0.000001090 11 6 0.000006263 -0.000000631 0.000000699 12 6 0.000003061 0.000000413 0.000000550 13 6 0.000000321 0.000000709 0.000000360 14 6 -0.000001175 0.000003154 0.000001111 15 6 -0.000004043 0.000003438 0.000000868 16 6 -0.000000775 0.000003108 0.000001141 17 6 -0.000000307 0.000004012 0.000001496 18 6 -0.000001053 0.000001742 0.000000501 19 6 -0.000003154 -0.000005909 -0.000002684 20 6 -0.000001616 -0.000000250 -0.000000288 21 6 -0.000000870 -0.000000037 -0.000000133 22 6 -0.000001331 -0.000001910 -0.000000933 23 6 -0.000002725 -0.000003975 -0.000001890 24 6 -0.000003452 -0.000004223 -0.000001986 25 6 -0.000002915 -0.000002363 -0.000001242 26 6 0.000000210 0.000000835 0.000000406 27 6 -0.000001165 -0.000000899 -0.000000591 28 6 -0.000001447 -0.000000730 -0.000000331 29 6 -0.000000012 0.000001008 0.000000350 30 6 0.000001430 0.000002751 0.000001117 31 6 0.000001326 0.000002705 0.000001221 32 1 0.000006606 -0.000006709 -0.000001826 33 1 0.000006847 0.000000882 0.000001193 34 1 -0.000001335 -0.000001164 -0.000000617 35 1 -0.000000152 0.000004790 0.000001827 36 1 0.000000124 0.000004881 0.000001905 37 1 0.000000152 0.000001569 0.000000639 38 1 -0.000000792 -0.000001710 -0.000000742 39 1 -0.000004452 -0.000005840 -0.000002797 40 1 -0.000003512 -0.000002519 -0.000001401 41 1 -0.000002332 -0.000002258 -0.000001176 42 1 -0.000000205 0.000001051 0.000000405 43 1 0.000002416 0.000004170 0.000001916 44 1 0.000004035 0.000002354 0.000001372 45 1 0.000003167 0.000000114 0.000000441 46 1 -0.000005068 0.000001768 0.000000072 47 1 -0.000005019 0.000005045 0.000001334 48 1 -0.000004256 0.000003513 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002802 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 0.000000050 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -9.09D-13 DEPred=-2.11D-11 R= 4.32D-02 Trust test= 4.32D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.91103726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85097 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00002 -0.00002 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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=-2.506698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103193 6.706985 2 9 0 -1.697886 11.030900 3.033330 3 9 0 2.321177 9.169578 -0.074204 4 8 0 1.177292 8.315271 4.492399 5 7 0 1.079644 11.286679 4.980743 6 7 0 2.365490 11.070303 5.325305 7 7 0 2.158494 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015057 12.028580 10 6 0 2.968296 12.140103 4.843917 11 6 0 0.977176 12.448416 4.315644 12 6 0 0.046930 10.313798 5.240877 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487101 16 6 0 -1.427920 7.895395 5.824340 17 6 0 -2.170535 7.374852 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820743 4.525184 11.313062 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270654 10.078578 22 6 0 0.686334 5.659760 10.934057 23 6 0 1.889811 5.153212 10.432551 24 6 0 2.181399 5.264911 9.070386 25 6 0 1.275729 5.875547 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317742 9.627881 0.693660 29 6 0 0.424144 10.533366 0.153405 30 6 0 -0.604207 11.000372 0.960202 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029007 12.289443 4.959967 33 1 0 0.037367 12.824355 3.947024 34 1 0 0.991751 7.853974 5.328302 35 1 0 -2.085136 8.975123 4.125333 36 1 0 -2.727364 7.232227 8.982032 37 1 0 -1.127644 6.672371 10.482493 38 1 0 0.464429 5.577811 11.987986 39 1 0 3.110729 4.872433 8.683986 40 1 0 1.494947 5.956795 7.169188 41 1 0 1.937653 8.464622 2.381723 42 1 0 0.534644 10.864803 -0.868128 43 1 0 -1.328724 11.713614 0.596349 44 1 0 -0.907540 10.831515 5.209497 45 1 0 0.199184 9.921040 6.243318 46 1 0 -0.412160 6.452167 3.721669 47 1 0 -2.178106 6.518181 3.627615 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401840 5.619253 3.012852 0.000000 6 N 6.202058 4.665375 5.724458 3.113800 1.348681 7 N 7.487704 4.498607 5.767311 4.819142 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568287 13.214528 9.002491 10.430037 10 C 7.364445 5.126579 5.781929 4.237995 2.077032 11 C 6.296992 3.287801 5.641621 4.141760 1.342568 12 C 3.966857 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752963 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474286 4.990796 5.951789 18 C 2.538383 6.275038 8.760631 4.097416 5.467155 19 C 8.171580 11.458460 12.308118 7.974154 9.425895 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631977 10.857560 6.108093 7.267055 22 C 6.059614 9.846580 11.669334 6.984822 8.201150 23 C 6.749029 10.107782 11.256517 6.766957 8.246089 24 C 6.283989 9.205516 9.944319 5.592038 7.362114 25 C 4.971899 7.896519 8.988374 4.458809 6.311296 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929538 30 C 6.833869 2.344126 3.602732 4.781205 4.368304 31 C 5.531246 1.355772 4.055061 3.669369 3.334820 32 H 8.283953 6.171966 6.163856 4.913750 3.115238 33 H 6.208876 2.657521 5.894358 4.682809 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851438 37 H 4.410461 8.649392 11.383069 6.625185 7.512204 38 H 6.753028 10.705029 12.721821 8.011597 9.059311 39 H 7.106788 9.642583 9.787479 5.758534 7.679965 40 H 4.915186 7.283272 7.966891 3.581692 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889337 43 H 7.269944 2.557587 4.499282 5.745264 5.020500 44 H 3.696818 2.323813 6.411252 3.345480 2.051439 45 H 3.624996 3.890333 6.706612 2.569224 2.057736 46 H 4.223775 4.805382 5.409631 2.567399 5.213756 47 H 3.538315 4.576944 6.401321 3.903342 5.931480 48 H 4.648430 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688094 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863074 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289152 9.910045 3.468047 13 C 3.198275 4.419701 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691010 6.889053 3.133090 10.287460 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463581 8.097477 2.300814 7.744381 7.716066 18 C 5.740945 7.617439 1.376349 6.843735 7.045209 19 C 8.882515 11.095708 6.465057 1.159414 9.992927 20 C 6.220586 8.289062 2.455743 5.377781 7.515915 21 C 7.229131 9.254637 3.729608 4.819514 8.482330 22 C 7.971928 10.079876 4.867801 3.501348 9.181068 23 C 7.830849 10.036746 5.070826 2.586423 9.011804 24 C 6.911012 9.155695 4.228669 3.501567 8.108669 25 C 6.047395 8.245409 2.849237 4.820622 7.316361 26 C 3.621224 4.165704 4.409946 11.310338 4.258510 27 C 4.000626 4.543401 5.167418 11.524357 4.469929 28 C 4.962912 4.962430 6.510107 12.848689 5.124473 29 C 5.550286 5.068307 7.178618 13.908599 5.572721 30 C 5.279973 4.722849 6.658383 13.739970 5.398612 31 C 4.366314 4.258633 5.336317 12.503011 4.761811 32 H 2.094531 2.144697 6.883076 10.891969 1.077440 33 H 3.224363 2.147002 6.088904 12.467752 3.140536 34 H 3.497419 5.417425 1.961285 8.143398 4.744709 35 H 5.063377 5.866715 3.314892 10.914406 6.005884 36 H 7.351166 8.954545 3.340556 7.705689 8.582062 37 H 7.624984 9.511946 4.075903 5.620153 8.858124 38 H 8.841539 10.899569 5.825722 3.483165 10.018521 39 H 7.088703 9.347356 4.861796 3.484090 8.221037 40 H 5.505063 7.690733 2.492032 5.631990 6.768378 41 H 3.954402 4.918968 4.919419 10.749335 4.542443 42 H 6.461644 5.754127 8.247093 14.916451 6.338494 43 H 6.035237 5.191584 7.413516 14.629784 6.057071 44 H 3.283772 3.899714 3.763614 10.633710 4.107086 45 H 2.618480 4.195364 2.695688 8.930849 3.814518 46 H 5.622648 7.074759 2.924633 9.531962 6.711150 47 H 6.651934 7.841406 3.442853 10.486373 7.718216 48 H 5.879847 6.795544 4.132810 11.228165 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326015 19 C 10.730340 8.835922 8.881150 8.881423 9.192132 20 C 7.544415 5.242675 5.249809 4.912714 5.438195 21 C 8.531362 6.309998 6.508871 6.131034 6.725130 22 C 9.485453 7.381139 7.567840 7.321310 7.829419 23 C 9.563966 7.548598 7.585016 7.508316 7.869329 24 C 8.698302 6.686729 6.541367 6.558238 6.809069 25 C 7.652509 5.486565 5.287177 5.200073 5.508872 26 C 3.289676 2.527683 1.516853 2.516192 3.004265 27 C 4.022773 3.635859 2.525835 3.555051 3.567980 28 C 4.603278 4.771020 3.793505 4.696191 4.572095 29 C 4.614921 5.106160 4.334264 5.072576 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266208 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635838 7.563610 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704740 2.636487 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584714 5.821973 4.936892 5.688608 37 H 8.707639 6.489542 6.815498 6.306820 7.009122 38 H 10.311787 8.253930 8.534809 8.253649 8.805286 39 H 9.001665 7.130941 6.869967 7.025350 7.144867 40 H 7.109989 4.979821 4.552370 4.566400 4.737601 41 H 4.531356 3.894746 2.722407 3.780366 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037384 43 H 4.437371 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183693 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534339 7.363079 28 C 6.071577 8.466911 7.874890 11.877214 8.739279 29 C 6.522924 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714700 32 H 7.059238 8.501421 7.732765 10.104723 8.038733 33 H 5.474123 7.182606 7.017601 11.440364 8.010746 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876054 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268698 9.801420 6.920523 42 H 7.580117 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684663 8.601619 13.555055 9.808999 44 H 3.044606 4.662545 4.599588 9.535376 5.744001 45 H 2.631776 3.929863 3.455210 7.854306 4.314529 46 H 2.745160 4.782389 4.140480 8.473144 5.014409 47 H 2.699092 4.526499 4.395810 9.382251 5.560885 48 H 3.427878 5.713613 5.374976 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618988 9.369390 8.139043 7.046760 28 C 10.083643 11.000473 10.732936 9.484247 8.412851 29 C 10.820405 11.833987 11.694233 10.505099 9.356410 30 C 10.279634 11.387073 11.407664 10.316501 9.085672 31 C 8.923647 10.050474 10.126484 9.084962 7.825987 32 H 8.966056 9.529738 9.243977 8.345852 7.705026 33 H 8.978188 10.028520 10.214697 9.380346 8.252595 34 H 5.149253 6.027632 5.844141 4.703371 3.517865 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286432 9.087105 8.705375 7.418610 6.423749 42 H 11.894965 12.899886 12.734367 11.525825 10.396851 43 H 10.990512 12.148161 12.253518 11.212316 9.951652 44 H 6.707965 7.877694 8.206618 7.445474 6.197645 45 H 5.310507 6.356009 6.568110 5.796638 4.630872 46 H 6.362731 7.338470 7.212648 6.061756 4.842047 47 H 6.749220 7.894682 8.044765 7.085176 5.784596 48 H 7.780701 8.868335 8.852765 7.736752 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138605 5.137608 5.712814 6.259543 6.255118 33 H 3.393941 4.307560 4.737212 4.448569 3.558038 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154263 10.513620 11.135770 10.472803 38 H 10.034503 10.646448 12.028841 12.830295 12.335241 39 H 8.101020 8.172769 9.469657 10.584645 10.536092 40 H 5.845611 6.097647 7.445854 8.444693 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717548 0.000000 33 H 2.932062 4.152755 0.000000 34 H 4.416203 5.388318 5.246281 0.000000 35 H 2.804265 7.004575 4.399250 3.488746 0.000000 36 H 7.763671 9.348849 8.016666 5.250536 5.199776 37 H 9.098728 9.414926 9.050774 5.696815 6.828832 38 H 10.984095 10.351100 10.832906 7.057647 8.936629 39 H 9.377310 8.350065 9.752816 4.963897 8.038060 40 H 7.067237 7.169696 7.724653 2.690977 5.585012 41 H 3.358322 5.064619 5.006848 3.154354 4.414025 42 H 3.376736 6.943116 5.222338 6.904331 5.947166 43 H 2.129381 6.933831 3.785098 6.532442 4.530476 44 H 2.971969 5.153379 2.541279 3.533719 2.451191 45 H 4.130997 4.682293 3.705185 2.395449 3.255571 46 H 4.353285 7.438490 6.391998 2.552900 3.054031 47 H 4.500953 8.579678 6.691649 3.837274 2.508571 48 H 3.199575 7.595244 5.774958 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844811 10.138262 7.348364 5.422638 42 H 10.993724 12.213774 13.900967 11.566659 9.466212 43 H 9.610343 11.099117 13.062652 11.485659 9.182390 44 H 5.522559 6.719480 8.685138 7.983058 5.777130 45 H 4.826484 5.503174 7.206608 6.318416 4.272174 46 H 5.800007 6.802142 8.358523 6.287360 3.970873 47 H 5.429671 6.936613 8.818339 7.499810 5.133149 48 H 6.718201 8.072402 9.857021 7.990541 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436928 6.187935 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906410 48 H 3.315796 5.104010 4.705297 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498691117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100170056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000024 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2401 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3260. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000127 0.000005703 0.000002231 2 9 0.000002934 0.000004239 0.000002030 3 9 -0.000002766 -0.000002432 -0.000001256 4 8 -0.000001020 -0.000001343 -0.000000655 5 7 0.000004445 -0.000001373 0.000000443 6 7 0.000004485 -0.000003772 -0.000001083 7 7 0.000007634 -0.000003055 -0.000000144 8 7 -0.000001416 0.000001238 0.000000308 9 7 -0.000003580 -0.000007499 -0.000003306 10 6 0.000006249 -0.000004428 -0.000001126 11 6 0.000006621 -0.000001208 0.000000123 12 6 0.000003195 0.000000757 0.000000654 13 6 0.000000203 0.000000889 0.000000359 14 6 -0.000001098 0.000003190 0.000001050 15 6 -0.000004067 0.000003339 0.000000767 16 6 -0.000000995 0.000003243 0.000001092 17 6 -0.000000175 0.000004063 0.000001567 18 6 -0.000001165 0.000001694 0.000000553 19 6 -0.000003275 -0.000005908 -0.000002661 20 6 -0.000001642 -0.000000227 -0.000000306 21 6 -0.000000847 -0.000000032 -0.000000113 22 6 -0.000001442 -0.000001848 -0.000000838 23 6 -0.000002666 -0.000003987 -0.000001841 24 6 -0.000003434 -0.000004224 -0.000002132 25 6 -0.000002949 -0.000002351 -0.000001278 26 6 0.000000056 0.000000894 0.000000315 27 6 -0.000001356 -0.000000834 -0.000000416 28 6 -0.000001321 -0.000000717 -0.000000609 29 6 -0.000000118 0.000001018 0.000000448 30 6 0.000001344 0.000002715 0.000001321 31 6 0.000001559 0.000002561 0.000001152 32 1 0.000006570 -0.000006736 -0.000001761 33 1 0.000006857 0.000000899 0.000001153 34 1 -0.000001332 -0.000001203 -0.000000620 35 1 -0.000000091 0.000004765 0.000001829 36 1 0.000000131 0.000004861 0.000001877 37 1 0.000000169 0.000001580 0.000000622 38 1 -0.000000773 -0.000001703 -0.000000776 39 1 -0.000004438 -0.000005871 -0.000002800 40 1 -0.000003531 -0.000002540 -0.000001403 41 1 -0.000002273 -0.000002299 -0.000001128 42 1 -0.000000179 0.000001047 0.000000377 43 1 0.000002427 0.000004166 0.000001894 44 1 0.000004173 0.000002341 0.000001435 45 1 0.000003118 0.000000035 0.000000382 46 1 -0.000005077 0.000001779 0.000000063 47 1 -0.000005012 0.000005066 0.000001352 48 1 -0.000004253 0.000003508 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007634 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000054 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= -1.27D-11 DEPred=-2.51D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.97927229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 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 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.360754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103223 6.706999 2 9 0 -1.697906 11.030886 3.033305 3 9 0 2.321189 9.169572 -0.074192 4 8 0 1.177294 8.315303 4.492415 5 7 0 1.079628 11.286696 4.980751 6 7 0 2.365459 11.070336 5.325380 7 7 0 2.158510 13.025113 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015013 12.028550 10 6 0 2.968285 12.140122 4.843985 11 6 0 0.977189 12.448409 4.315605 12 6 0 0.046905 10.313822 5.240871 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262540 7.089612 3.487110 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170523 7.374880 8.072314 18 6 0 -0.877207 7.027844 7.795481 19 6 0 2.820744 4.525150 11.313038 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209387 6.270673 10.078580 22 6 0 0.686353 5.659768 10.934053 23 6 0 1.889813 5.153191 10.432535 24 6 0 2.181386 5.264872 9.070365 25 6 0 1.275717 5.875520 8.223207 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995047 28 6 0 1.317746 9.627873 0.693663 29 6 0 0.424140 10.533342 0.153395 30 6 0 -0.604220 11.000346 0.960182 31 6 0 -0.697887 10.542415 2.259047 32 1 0 4.028989 12.289469 4.960082 33 1 0 0.037396 12.824332 3.946928 34 1 0 0.991750 7.854001 5.328315 35 1 0 -2.085140 8.975117 4.125329 36 1 0 -2.727347 7.232262 8.982048 37 1 0 -1.127609 6.672413 10.482503 38 1 0 0.464461 5.577832 11.987985 39 1 0 3.110703 4.872371 8.683956 40 1 0 1.494923 5.956754 7.169170 41 1 0 1.937662 8.464639 2.381742 42 1 0 0.534641 10.864769 -0.868142 43 1 0 -1.328742 11.713576 0.596319 44 1 0 -0.907563 10.831540 5.209469 45 1 0 0.199140 9.921070 6.243318 46 1 0 -0.412136 6.452177 3.721682 47 1 0 -2.178082 6.518170 3.627626 48 1 0 -1.197703 7.387437 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382608 3.401864 5.619264 3.012837 0.000000 6 N 6.202010 4.665415 5.724529 3.113803 1.348681 7 N 7.487689 4.498649 5.767302 4.819109 2.185702 8 N 2.551100 5.225486 7.390682 2.793616 4.523584 9 N 9.328367 12.568309 13.214503 9.002488 10.430058 10 C 7.364408 5.126627 5.781986 4.237982 2.077032 11 C 6.296988 3.287826 5.641580 4.141723 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301197 17 C 1.711866 6.243505 9.474278 4.990787 5.951769 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458481 12.308096 7.974151 9.425914 20 C 3.975438 7.546973 9.488399 4.770951 6.242649 21 C 4.688189 8.631988 10.857542 6.108080 7.267043 22 C 6.059616 9.846594 11.669313 6.984811 8.201146 23 C 6.749029 10.107801 11.256496 6.766953 8.246104 24 C 6.283988 9.205537 9.944302 5.592043 7.362145 25 C 4.971897 7.896538 8.988360 4.458815 6.311323 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929561 30 C 6.833866 2.344125 3.602732 4.781205 4.368330 31 C 5.531242 1.355772 4.055061 3.669369 3.334844 32 H 8.283906 6.172020 6.163948 4.913743 3.115238 33 H 6.208894 2.657523 5.894267 4.682763 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851414 37 H 4.410464 8.649397 11.383050 6.625166 7.512176 38 H 6.753030 10.705042 12.721798 8.011582 9.059299 39 H 7.106786 9.642608 9.787463 5.758547 7.680010 40 H 4.915182 7.283293 7.966882 3.581711 5.776671 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889361 43 H 7.269942 2.557587 4.499282 5.745263 5.020530 44 H 3.696814 2.323805 6.411243 3.345481 2.051440 45 H 3.624951 3.890328 6.706621 2.569228 2.057734 46 H 4.223791 4.805377 5.409617 2.567402 5.213750 47 H 3.538338 4.576942 6.401315 3.903345 5.931481 48 H 4.648443 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807043 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152124 10.863057 0.000000 11 C 2.201369 1.318663 5.760559 11.720543 2.082952 12 C 2.440317 3.587320 3.289170 9.910082 3.468047 13 C 3.198292 4.419692 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691025 6.889048 3.133077 10.287432 6.726710 16 C 4.971807 6.463476 1.301537 8.865643 6.189130 17 C 6.463526 8.097461 2.300814 7.744381 7.716021 18 C 5.740908 7.617431 1.376349 6.843735 7.045177 19 C 8.882500 11.095715 6.465056 1.159414 9.992909 20 C 6.220554 8.289058 2.455743 5.377781 7.515885 21 C 7.229074 9.254619 3.729607 4.819514 8.482277 22 C 7.971879 10.079863 4.867800 3.501349 9.181020 23 C 7.830829 10.036750 5.070825 2.586423 9.011781 24 C 6.911021 9.155713 4.228668 3.501567 8.108672 25 C 6.047400 8.245425 2.849236 4.820622 7.316363 26 C 3.621272 4.165706 4.409947 11.310340 4.258547 27 C 4.000684 4.543390 5.167413 11.524345 4.469970 28 C 4.962983 4.962431 6.510101 12.848675 5.124534 29 C 5.550361 5.068331 7.178615 13.908593 5.572796 30 C 5.280041 4.722887 6.658384 13.739975 5.398685 31 C 4.366369 4.258663 5.336321 12.503020 4.761868 32 H 2.094531 2.144697 6.883055 10.891928 1.077440 33 H 3.224362 2.147002 6.088924 12.467802 3.140536 34 H 3.497412 5.417401 1.961282 8.143397 4.744692 35 H 5.063388 5.866729 3.314893 10.914407 6.005899 36 H 7.351102 8.954527 3.340556 7.705690 8.582009 37 H 7.624905 9.511915 4.075902 5.620154 8.858051 38 H 8.841476 10.899548 5.825721 3.483166 10.018459 39 H 7.088737 9.347388 4.861795 3.484089 8.221062 40 H 5.505099 7.690762 2.492031 5.631990 6.768406 41 H 3.954449 4.918940 4.919411 10.749315 4.542467 42 H 6.461722 5.754155 8.247089 14.916442 6.338576 43 H 6.035304 5.191636 7.413519 14.629794 6.057149 44 H 3.283767 3.899720 3.763648 10.633764 4.107086 45 H 2.618465 4.195366 2.695704 8.930896 3.814510 46 H 5.622656 7.074741 2.924619 9.531928 6.711149 47 H 6.651943 7.841406 3.442835 10.486334 7.718223 48 H 5.879877 6.795544 4.132801 11.228139 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644506 4.772223 3.903889 4.682938 18 C 6.703047 4.263527 4.238386 3.656512 4.326009 19 C 10.730368 8.835957 8.881158 8.881419 9.192106 20 C 7.544430 5.242695 5.249812 4.912711 5.438181 21 C 8.531369 6.310006 6.508868 6.131032 6.725122 22 C 9.485467 7.381154 7.567839 7.321307 7.829406 23 C 9.563991 7.548629 7.585022 7.508312 7.869306 24 C 8.698335 6.686772 6.541380 6.558234 6.809040 25 C 7.652538 5.486605 5.287190 5.200070 5.508845 26 C 3.289653 2.527684 1.516853 2.516191 3.004261 27 C 4.022735 3.635860 2.525835 3.555049 3.567975 28 C 4.603245 4.771023 3.793505 4.696189 4.572088 29 C 4.614904 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118974 6.635846 7.563625 33 H 1.077243 2.824365 3.702389 4.709081 5.898159 34 H 4.704719 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918804 5.584702 5.821965 4.936893 5.688616 37 H 8.707637 6.489534 6.815488 6.306818 7.009121 38 H 10.311796 8.253939 8.534805 8.253647 8.805276 39 H 9.001707 7.130994 6.869985 7.025346 7.144831 40 H 7.110026 4.979873 4.552391 4.566395 4.737566 41 H 4.531309 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037374 43 H 4.437385 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363071 28 C 6.071574 8.466906 7.874883 11.877202 8.739270 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059220 8.501360 7.732719 10.104680 8.038685 33 H 5.474136 7.182635 7.017630 11.440413 8.010782 34 H 2.470335 4.214149 3.203504 7.088257 3.802756 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598734 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801402 6.920509 42 H 7.580114 9.971409 9.579857 13.921142 10.586345 43 H 6.474606 8.684664 8.601622 13.555065 9.809004 44 H 3.044624 4.662559 4.599618 9.535428 5.744041 45 H 2.631764 3.929836 3.455212 7.854352 4.314551 46 H 2.745160 4.782395 4.140473 8.473112 5.014392 47 H 2.699091 4.526507 4.395800 9.382215 5.560865 48 H 3.427878 5.713618 5.374971 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618975 9.369380 8.139038 7.046755 28 C 10.083630 11.000459 10.732925 9.484239 8.412844 29 C 10.820398 11.833980 11.694227 10.505096 9.356408 30 C 10.279635 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126492 9.084972 7.825997 32 H 8.965978 9.529663 9.243932 8.345839 7.705013 33 H 8.978224 10.028561 10.214742 9.380391 8.252636 34 H 5.149240 6.027622 5.844138 4.703377 3.517872 35 H 6.802476 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705358 7.418598 6.423739 42 H 11.894958 12.899878 12.734360 11.525820 10.396847 43 H 10.990516 12.148167 12.253526 11.212325 9.951660 44 H 6.707996 7.877732 8.206667 7.445530 6.197698 45 H 5.310512 6.356027 6.568150 5.796695 4.630924 46 H 6.362720 7.338452 7.212619 6.061720 4.842014 47 H 6.749209 7.894664 8.044733 7.085134 5.784556 48 H 7.780693 8.868322 8.852743 7.736725 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138655 5.137671 5.712903 6.259645 6.255210 33 H 3.393883 4.307482 4.737128 4.448494 3.557983 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234988 8.256589 9.528854 9.938517 9.113532 37 H 8.326252 9.154247 10.513605 11.135762 10.472800 38 H 10.034498 10.646433 12.028825 12.830286 12.335241 39 H 8.101030 8.172767 9.469651 10.584645 10.536101 40 H 5.845622 6.097649 7.445851 8.444693 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237006 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485248 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717617 0.000000 33 H 2.932018 4.152755 0.000000 34 H 4.416203 5.388302 5.246257 0.000000 35 H 2.804265 7.004592 4.399255 3.488744 0.000000 36 H 7.763670 9.348776 8.016700 5.250524 5.199779 37 H 9.098726 9.414826 9.050806 5.696796 6.828835 38 H 10.984097 10.351007 10.832947 7.057633 8.936632 39 H 9.377325 8.350079 9.752863 4.963910 8.038060 40 H 7.067249 7.169717 7.724692 2.690999 5.585010 41 H 3.358322 5.064663 5.006770 3.154350 4.414026 42 H 3.376736 6.943229 5.222263 6.904329 5.947166 43 H 2.129381 6.933929 3.785062 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451194 45 H 4.130997 4.682280 3.705198 2.395461 3.255555 46 H 4.353275 7.438494 6.391962 2.552895 3.054031 47 H 4.500949 8.579689 6.691635 3.837268 2.508573 48 H 3.199567 7.595280 5.774919 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844789 10.138239 7.348355 5.422635 42 H 10.993721 12.213765 13.900958 11.566655 9.466210 43 H 9.610345 11.099118 13.062657 11.485671 9.182400 44 H 5.522569 6.719498 8.685170 7.983121 5.777188 45 H 4.826454 5.503157 7.206617 6.318487 4.272243 46 H 5.800016 6.802140 8.358508 6.287316 3.970829 47 H 5.429682 6.936615 8.818326 7.499759 5.133097 48 H 6.718208 8.072401 9.857011 7.990508 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436913 6.187923 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906400 48 H 3.315800 5.103999 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494342827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095821889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000024 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3091 1659. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000100 0.000005703 0.000002200 2 9 0.000002879 0.000004363 0.000001992 3 9 -0.000002739 -0.000002432 -0.000001298 4 8 -0.000001140 -0.000001326 -0.000000632 5 7 0.000005130 -0.000001074 -0.000000280 6 7 0.000004731 -0.000003727 -0.000000682 7 7 0.000007174 -0.000003143 -0.000000432 8 7 -0.000001516 0.000001300 0.000000304 9 7 -0.000003721 -0.000007427 -0.000003357 10 6 0.000006249 -0.000005031 -0.000001000 11 6 0.000006211 -0.000000671 0.000000708 12 6 0.000003118 0.000000410 0.000000555 13 6 0.000000316 0.000000664 0.000000278 14 6 -0.000001185 0.000003174 0.000001136 15 6 -0.000004047 0.000003453 0.000000871 16 6 -0.000000808 0.000003113 0.000001136 17 6 -0.000000349 0.000004023 0.000001496 18 6 -0.000001023 0.000001744 0.000000509 19 6 -0.000003112 -0.000005937 -0.000002647 20 6 -0.000001618 -0.000000253 -0.000000261 21 6 -0.000000892 -0.000000026 -0.000000132 22 6 -0.000001356 -0.000001899 -0.000000941 23 6 -0.000002706 -0.000003985 -0.000001906 24 6 -0.000003449 -0.000004224 -0.000001993 25 6 -0.000002899 -0.000002368 -0.000001253 26 6 0.000000258 0.000000825 0.000000364 27 6 -0.000001217 -0.000000883 -0.000000534 28 6 -0.000001385 -0.000000798 -0.000000283 29 6 -0.000000040 0.000001046 0.000000316 30 6 0.000001371 0.000002784 0.000001143 31 6 0.000001349 0.000002673 0.000001242 32 1 0.000006659 -0.000006699 -0.000001818 33 1 0.000006901 0.000000871 0.000001213 34 1 -0.000001325 -0.000001171 -0.000000615 35 1 -0.000000143 0.000004775 0.000001830 36 1 0.000000120 0.000004876 0.000001918 37 1 0.000000160 0.000001569 0.000000634 38 1 -0.000000796 -0.000001709 -0.000000725 39 1 -0.000004454 -0.000005839 -0.000002798 40 1 -0.000003516 -0.000002516 -0.000001407 41 1 -0.000002345 -0.000002240 -0.000001192 42 1 -0.000000199 0.000001058 0.000000377 43 1 0.000002423 0.000004167 0.000001912 44 1 0.000004005 0.000002357 0.000001375 45 1 0.000003166 0.000000113 0.000000444 46 1 -0.000005065 0.000001763 0.000000072 47 1 -0.000005020 0.000005045 0.000001335 48 1 -0.000004257 0.000003510 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002803 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 0.000000058 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= 8.19D-12 DEPred=-2.36D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-5.71148982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.769220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706984 2 9 0 -1.697884 11.030901 3.033332 3 9 0 2.321176 9.169579 -0.074206 4 8 0 1.177292 8.315268 4.492397 5 7 0 1.079646 11.286677 4.980742 6 7 0 2.365493 11.070300 5.325298 7 7 0 2.158492 13.025119 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015061 12.028583 10 6 0 2.968297 12.140102 4.843911 11 6 0 0.977174 12.448416 4.315648 12 6 0 0.046933 10.313796 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319282 4.395898 15 6 0 -1.262557 7.089614 3.487101 16 6 0 -1.427920 7.895394 5.824339 17 6 0 -2.170536 7.374850 8.072301 18 6 0 -0.877214 7.027832 7.795477 19 6 0 2.820743 4.525187 11.313064 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209410 6.270653 10.078578 22 6 0 0.686332 5.659760 10.934058 23 6 0 1.889810 5.153214 10.432552 24 6 0 2.181399 5.264914 9.070387 25 6 0 1.275729 5.875549 8.223222 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627882 0.693660 29 6 0 0.424144 10.533369 0.153406 30 6 0 -0.604206 11.000375 0.960204 31 6 0 -0.697873 10.542429 2.259064 32 1 0 4.029008 12.289441 4.959957 33 1 0 0.037364 12.824357 3.947033 34 1 0 0.991751 7.853972 5.328301 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727365 7.232224 8.982031 37 1 0 -1.127646 6.672368 10.482492 38 1 0 0.464427 5.577810 11.987986 39 1 0 3.110731 4.872437 8.683988 40 1 0 1.494949 5.956797 7.169189 41 1 0 1.937652 8.464620 2.381721 42 1 0 0.534644 10.864807 -0.868127 43 1 0 -1.328723 11.713618 0.596353 44 1 0 -0.907538 10.831512 5.209500 45 1 0 0.199188 9.921037 6.243319 46 1 0 -0.412162 6.452166 3.721668 47 1 0 -2.178108 6.518182 3.627613 48 1 0 -1.197718 7.387444 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382635 3.401837 5.619252 3.012854 0.000000 6 N 6.202062 4.665371 5.724452 3.113800 1.348681 7 N 7.487705 4.498603 5.767312 4.819145 2.185702 8 N 2.551100 5.225475 7.390692 2.793617 4.523578 9 N 9.328367 12.568285 13.214531 9.002492 10.430035 10 C 7.364448 5.126574 5.781924 4.237996 2.077032 11 C 6.296991 3.287798 5.641624 4.141763 1.342568 12 C 3.966859 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752961 3.991136 5.463726 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243502 9.474286 4.990797 5.951790 18 C 2.538383 6.275036 8.760632 4.097417 5.467156 19 C 8.171580 11.458458 12.308121 7.974154 9.425893 20 C 3.975438 7.546958 9.488415 4.770956 6.242645 21 C 4.688187 8.631976 10.857562 6.108094 7.267055 22 C 6.059614 9.846578 11.669336 6.984823 8.201150 23 C 6.749029 10.107780 11.256519 6.766957 8.246088 24 C 6.283989 9.205514 9.944321 5.592038 7.362112 25 C 4.971899 7.896517 8.988375 4.458809 6.311294 26 C 5.204129 2.363726 3.615442 2.349642 2.869858 27 C 6.352224 3.613472 2.343372 2.640446 3.661733 28 C 7.503067 4.066513 1.344076 4.021578 4.602974 29 C 7.740953 3.611719 2.347437 4.930927 4.929536 30 C 6.833868 2.344126 3.602732 4.781205 4.368301 31 C 5.531246 1.355772 4.055061 3.669369 3.334818 32 H 8.283957 6.171960 6.163848 4.913751 3.115238 33 H 6.208874 2.657520 5.894366 4.682813 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451375 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132797 10.547821 6.047822 6.851440 37 H 4.410461 8.649391 11.383071 6.625187 7.512206 38 H 6.753028 10.705028 12.721823 8.011598 9.059311 39 H 7.106788 9.642581 9.787481 5.758533 7.679962 40 H 4.915186 7.283270 7.966893 3.581690 5.776625 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889335 43 H 7.269944 2.557587 4.499282 5.745264 5.020497 44 H 3.696817 2.323813 6.411252 3.345480 2.051439 45 H 3.625000 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409632 2.567399 5.213756 47 H 3.538313 4.576944 6.401322 3.903342 5.931480 48 H 4.648429 3.724845 4.678735 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688094 0.000000 9 N 9.807057 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152138 10.863076 0.000000 11 C 2.201369 1.318663 5.760548 11.720510 2.082952 12 C 2.440317 3.587320 3.289151 9.910042 3.468047 13 C 3.198274 4.419701 2.953873 9.960629 4.224013 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691009 6.889053 3.133091 10.287462 6.726700 16 C 4.971826 6.463479 1.301537 8.865644 6.189145 17 C 6.463586 8.097478 2.300814 7.744381 7.716070 18 C 5.740948 7.617439 1.376349 6.843735 7.045211 19 C 8.882516 11.095707 6.465057 1.159414 9.992929 20 C 6.220589 8.289062 2.455744 5.377781 7.515917 21 C 7.229136 9.254638 3.729608 4.819514 8.482334 22 C 7.971932 10.079876 4.867801 3.501348 9.181072 23 C 7.830851 10.036746 5.070826 2.586423 9.011806 24 C 6.911012 9.155694 4.228669 3.501567 8.108670 25 C 6.047395 8.245409 2.849237 4.820622 7.316362 26 C 3.621219 4.165704 4.409946 11.310338 4.258506 27 C 4.000621 4.543402 5.167419 11.524358 4.469925 28 C 4.962905 4.962430 6.510108 12.848691 5.124467 29 C 5.550279 5.068305 7.178619 13.908600 5.572714 30 C 5.279967 4.722845 6.658383 13.739970 5.398605 31 C 4.366309 4.258630 5.336317 12.503010 4.761806 32 H 2.094531 2.144697 6.883078 10.891973 1.077440 33 H 3.224363 2.147002 6.088902 12.467748 3.140536 34 H 3.497419 5.417427 1.961285 8.143398 4.744710 35 H 5.063376 5.866713 3.314892 10.914406 6.005883 36 H 7.351172 8.954546 3.340556 7.705689 8.582067 37 H 7.624990 9.511948 4.075903 5.620153 8.858130 38 H 8.841545 10.899570 5.825722 3.483165 10.018525 39 H 7.088701 9.347355 4.861796 3.484091 8.221036 40 H 5.505061 7.690731 2.492032 5.631990 6.768377 41 H 3.954398 4.918971 4.919420 10.749337 4.542441 42 H 6.461637 5.754124 8.247093 14.916452 6.338487 43 H 6.035231 5.191579 7.413516 14.629783 6.057063 44 H 3.283772 3.899713 3.763611 10.633705 4.107086 45 H 2.618481 4.195364 2.695687 8.930844 3.814519 46 H 5.622647 7.074761 2.924634 9.531965 6.711151 47 H 6.651933 7.841406 3.442854 10.486376 7.718215 48 H 5.879844 6.795544 4.132811 11.228168 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054190 4.644516 4.772229 3.903888 4.682932 18 C 6.703037 4.263518 4.238387 3.656513 4.326015 19 C 10.730337 8.835919 8.881150 8.881423 9.192134 20 C 7.544413 5.242673 5.249809 4.912714 5.438196 21 C 8.531360 6.309997 6.508871 6.131034 6.725131 22 C 9.485452 7.381137 7.567839 7.321310 7.829420 23 C 9.563964 7.548595 7.585015 7.508316 7.869331 24 C 8.698299 6.686726 6.541366 6.558238 6.809072 25 C 7.652507 5.486561 5.287176 5.200074 5.508874 26 C 3.289677 2.527683 1.516852 2.516192 3.004265 27 C 4.022776 3.635859 2.525835 3.555051 3.567980 28 C 4.603281 4.771020 3.793505 4.696191 4.572096 29 C 4.614922 5.106160 4.334264 5.072576 5.081135 30 C 3.982034 4.384010 3.832055 4.406801 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118959 6.635837 7.563608 33 H 1.077243 2.824366 3.702422 4.709090 5.898187 34 H 4.704742 2.636486 1.919518 2.479502 3.009347 35 H 4.634406 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584715 5.821973 4.936892 5.688608 37 H 8.707638 6.489541 6.815498 6.306820 7.009122 38 H 10.311785 8.253928 8.534809 8.253649 8.805287 39 H 9.001662 7.130936 6.869965 7.025351 7.144870 40 H 7.109986 4.979817 4.552369 4.566400 4.737604 41 H 4.531360 3.894746 2.722407 3.780366 3.654291 42 H 5.438306 6.153163 5.413616 6.115861 6.037385 43 H 4.437369 5.042176 4.676268 5.095394 5.453642 44 H 2.639221 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213122 46 H 6.183695 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828120 7.187916 6.530281 10.534340 7.363080 28 C 6.071577 8.466911 7.874890 11.877216 8.739280 29 C 6.522924 8.911650 8.507853 12.898833 9.517897 30 C 5.829170 8.135094 7.910536 12.682273 9.047104 31 C 4.500106 6.782037 6.560215 11.426407 7.714700 32 H 7.059240 8.501426 7.732769 10.104727 8.038737 33 H 5.474122 7.182603 7.017598 11.440360 8.010742 34 H 2.470340 4.214162 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825385 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268699 9.801422 6.920525 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601618 13.555055 9.808998 44 H 3.044604 4.662543 4.599585 9.535371 5.743997 45 H 2.631778 3.929865 3.455209 7.854302 4.314527 46 H 2.745159 4.782388 4.140481 8.473146 5.014411 47 H 2.699092 4.526498 4.395810 9.382254 5.560887 48 H 3.427878 5.713613 5.374976 10.150568 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706657 9.618990 9.369391 8.139044 7.046760 28 C 10.083644 11.000474 10.732938 9.484248 8.412852 29 C 10.820405 11.833987 11.694233 10.505100 9.356410 30 C 10.279634 11.387072 11.407664 10.316501 9.085672 31 C 8.923647 10.050473 10.126483 9.084961 7.825986 32 H 8.966062 9.529744 9.243982 8.345854 7.705028 33 H 8.978183 10.028516 10.214693 9.380343 8.252592 34 H 5.149254 6.027633 5.844141 4.703371 3.517864 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087107 8.705377 7.418611 6.423750 42 H 11.894966 12.899887 12.734367 11.525826 10.396851 43 H 10.990511 12.148160 12.253517 11.212315 9.951651 44 H 6.707961 7.877690 8.206613 7.445468 6.197640 45 H 5.310505 6.356007 6.568106 5.796633 4.630867 46 H 6.362732 7.338471 7.212650 6.061759 4.842050 47 H 6.749221 7.894684 8.044768 7.085180 5.784599 48 H 7.780702 8.868336 8.852767 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138600 5.137603 5.712806 6.259534 6.255109 33 H 3.393946 4.307567 4.737220 4.448576 3.558043 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154264 10.513621 11.135771 10.472803 38 H 10.034504 10.646449 12.028842 12.830295 12.335241 39 H 8.101020 8.172769 9.469658 10.584646 10.536092 40 H 5.845610 6.097648 7.445855 8.444693 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263454 45 H 3.443754 4.433333 5.668846 6.124752 5.451763 46 H 3.360048 3.611736 4.716627 5.485264 5.324356 47 H 3.995953 4.611068 5.522615 5.912999 5.448145 48 H 2.664146 3.038880 3.795292 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717542 0.000000 33 H 2.932065 4.152755 0.000000 34 H 4.416203 5.388320 5.246283 0.000000 35 H 2.804265 7.004574 4.399249 3.488746 0.000000 36 H 7.763671 9.348856 8.016663 5.250537 5.199776 37 H 9.098728 9.414934 9.050770 5.696816 6.828832 38 H 10.984094 10.351107 10.832902 7.057648 8.936629 39 H 9.377309 8.350065 9.752813 4.963896 8.038060 40 H 7.067236 7.169696 7.724650 2.690975 5.585012 41 H 3.358322 5.064615 5.006855 3.154355 4.414025 42 H 3.376736 6.943106 5.222344 6.904331 5.947166 43 H 2.129381 6.933822 3.785101 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533717 2.451190 45 H 4.130997 4.682294 3.705183 2.395448 3.255572 46 H 4.353286 7.438489 6.392001 2.552900 3.054031 47 H 4.500954 8.579677 6.691650 3.837275 2.508571 48 H 3.199576 7.595241 5.774961 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138264 7.348365 5.422639 42 H 10.993724 12.213775 13.900968 11.566660 9.466213 43 H 9.610343 11.099116 13.062651 11.485659 9.182390 44 H 5.522557 6.719477 8.685134 7.983052 5.777125 45 H 4.826487 5.503174 7.206606 6.318410 4.272169 46 H 5.800006 6.802143 8.358524 6.287364 3.970877 47 H 5.429671 6.936613 8.818340 7.499815 5.133153 48 H 6.718201 8.072402 9.857022 7.990544 5.625149 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246482 4.715574 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371506 6.436929 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074747 4.766711 4.906411 48 H 3.315796 5.104011 4.705298 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499258122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100737044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000026 -0.000013 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2554 2442. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000128 0.000005705 0.000002233 2 9 0.000002928 0.000004234 0.000002036 3 9 -0.000002777 -0.000002428 -0.000001245 4 8 -0.000001007 -0.000001359 -0.000000666 5 7 0.000004375 -0.000001504 0.000000503 6 7 0.000004440 -0.000003709 -0.000001102 7 7 0.000007740 -0.000003010 -0.000000143 8 7 -0.000001403 0.000001246 0.000000321 9 7 -0.000003565 -0.000007510 -0.000003295 10 6 0.000006248 -0.000004397 -0.000001150 11 6 0.000006676 -0.000001249 0.000000127 12 6 0.000003203 0.000000779 0.000000662 13 6 0.000000189 0.000000900 0.000000388 14 6 -0.000001086 0.000003195 0.000001043 15 6 -0.000004073 0.000003333 0.000000759 16 6 -0.000001004 0.000003243 0.000001094 17 6 -0.000000160 0.000004068 0.000001572 18 6 -0.000001181 0.000001679 0.000000553 19 6 -0.000003312 -0.000005885 -0.000002690 20 6 -0.000001643 -0.000000226 -0.000000323 21 6 -0.000000840 -0.000000037 -0.000000104 22 6 -0.000001422 -0.000001857 -0.000000839 23 6 -0.000002663 -0.000003990 -0.000001830 24 6 -0.000003442 -0.000004223 -0.000002115 25 6 -0.000002951 -0.000002347 -0.000001280 26 6 0.000000039 0.000000886 0.000000334 27 6 -0.000001347 -0.000000837 -0.000000432 28 6 -0.000001332 -0.000000692 -0.000000645 29 6 -0.000000108 0.000001002 0.000000462 30 6 0.000001356 0.000002705 0.000001321 31 6 0.000001558 0.000002572 0.000001137 32 1 0.000006541 -0.000006735 -0.000001766 33 1 0.000006832 0.000000916 0.000001136 34 1 -0.000001341 -0.000001197 -0.000000629 35 1 -0.000000089 0.000004767 0.000001826 36 1 0.000000134 0.000004862 0.000001871 37 1 0.000000167 0.000001582 0.000000622 38 1 -0.000000772 -0.000001702 -0.000000785 39 1 -0.000004439 -0.000005872 -0.000002802 40 1 -0.000003533 -0.000002541 -0.000001401 41 1 -0.000002263 -0.000002309 -0.000001120 42 1 -0.000000179 0.000001041 0.000000389 43 1 0.000002427 0.000004166 0.000001892 44 1 0.000004173 0.000002348 0.000001439 45 1 0.000003113 0.000000033 0.000000367 46 1 -0.000005074 0.000001778 0.000000065 47 1 -0.000005009 0.000005068 0.000001353 48 1 -0.000004252 0.000003509 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007740 RMS 0.000002805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000064 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= 1.86D-11 DEPred=-2.77D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-6.64525083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48367 0.51633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 -0.00000 0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91163 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91842 0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15096 A41 2.14633 -0.00000 -0.00000 0.00000 -0.00000 2.14632 A42 1.92942 0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 0.00000 2.13467 A68 2.04481 0.00000 -0.00000 0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 -0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 -0.00000 0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 0.00000 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 0.00000 -3.12099 D5 1.24382 0.00000 0.00001 -0.00000 0.00001 1.24383 D6 -0.85099 -0.00000 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0.00000 -0.00000 3.13786 D78 -0.01744 -0.00000 -0.00000 0.00000 -0.00000 -0.01744 D79 -0.00490 -0.00000 -0.00000 0.00000 -0.00000 -0.00490 D80 3.12299 0.00000 -0.00000 0.00000 -0.00000 3.12299 D81 -3.14057 0.00000 0.00000 -0.00000 0.00000 -3.14057 D82 -0.00588 0.00000 0.00000 -0.00000 0.00000 -0.00588 D83 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D84 3.13686 -0.00000 -0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 -0.00000 0.00000 -0.00000 0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 -0.00000 0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 0.00000 -3.13563 D93 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D94 0.00358 -0.00000 -0.00000 0.00000 -0.00000 0.00358 D95 -0.00144 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.307043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103207 6.706992 2 9 0 -1.697896 11.030894 3.033319 3 9 0 2.321182 9.169575 -0.074199 4 8 0 1.177293 8.315286 4.492406 5 7 0 1.079637 11.286687 4.980747 6 7 0 2.365476 11.070318 5.325341 7 7 0 2.158502 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015037 12.028566 10 6 0 2.968291 12.140112 4.843949 11 6 0 0.977182 12.448412 4.315626 12 6 0 0.046919 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262548 7.089613 3.487106 16 6 0 -1.427920 7.895400 5.824342 17 6 0 -2.170529 7.374865 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525168 11.313051 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209399 6.270662 10.078579 22 6 0 0.686343 5.659764 10.934055 23 6 0 1.889812 5.153202 10.432544 24 6 0 2.181393 5.264893 9.070376 25 6 0 1.275724 5.875535 8.223214 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221351 9.171549 1.995042 28 6 0 1.317743 9.627877 0.693661 29 6 0 0.424142 10.533355 0.153400 30 6 0 -0.604213 11.000360 0.960193 31 6 0 -0.697880 10.542422 2.259055 32 1 0 4.028999 12.289455 4.960022 33 1 0 0.037381 12.824344 3.946978 34 1 0 0.991750 7.853987 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727356 7.232243 8.982039 37 1 0 -1.127628 6.672390 10.482498 38 1 0 0.464444 5.577820 11.987985 39 1 0 3.110718 4.872405 8.683972 40 1 0 1.494936 5.956776 7.169179 41 1 0 1.937657 8.464630 2.381731 42 1 0 0.534642 10.864787 -0.868135 43 1 0 -1.328733 11.713597 0.596335 44 1 0 -0.907550 10.831527 5.209484 45 1 0 0.199163 9.921054 6.243318 46 1 0 -0.412148 6.452172 3.721675 47 1 0 -2.178095 6.518176 3.627620 48 1 0 -1.197711 7.387441 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215468 4.784576 0.000000 5 N 5.382621 3.401851 5.619259 3.012845 0.000000 6 N 6.202035 4.665394 5.724492 3.113801 1.348681 7 N 7.487697 4.498627 5.767307 4.819126 2.185702 8 N 2.551100 5.225481 7.390687 2.793616 4.523581 9 N 9.328367 12.568297 13.214517 9.002490 10.430046 10 C 7.364428 5.126602 5.781956 4.237989 2.077032 11 C 6.296990 3.287813 5.641601 4.141742 1.342568 12 C 3.966847 2.903771 5.893347 2.414963 1.442451 13 C 3.993452 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752970 3.991133 5.463722 2.909593 5.033112 16 C 1.731160 4.206426 7.104369 2.955925 4.301200 17 C 1.711866 6.243504 9.474282 4.990792 5.951780 18 C 2.538383 6.275042 8.760626 4.097413 5.467153 19 C 8.171580 11.458470 12.308108 7.974153 9.425904 20 C 3.975438 7.546966 9.488406 4.770953 6.242647 21 C 4.688188 8.631982 10.857551 6.108087 7.267049 22 C 6.059615 9.846587 11.669324 6.984817 8.201148 23 C 6.749029 10.107790 11.256507 6.766955 8.246096 24 C 6.283988 9.205525 9.944311 5.592040 7.362128 25 C 4.971898 7.896528 8.988367 4.458812 6.311308 26 C 5.204126 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021578 4.602982 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368317 31 C 5.531244 1.355772 4.055061 3.669369 3.334832 32 H 8.283931 6.171991 6.163900 4.913746 3.115238 33 H 6.208885 2.657522 5.894315 4.682787 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451369 35 H 2.844897 2.359799 6.090116 3.348669 4.011343 36 H 2.442361 7.132799 10.547817 6.047816 6.851427 37 H 4.410462 8.649395 11.383060 6.625176 7.512191 38 H 6.753029 10.705035 12.721811 8.011590 9.059305 39 H 7.106787 9.642594 9.787471 5.758540 7.679985 40 H 4.915184 7.283281 7.966887 3.581701 5.776647 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889349 43 H 7.269943 2.557587 4.499282 5.745263 5.020514 44 H 3.696816 2.323809 6.411248 3.345481 2.051440 45 H 3.624975 3.890331 6.706616 2.569226 2.057735 46 H 4.223783 4.805380 5.409624 2.567401 5.213753 47 H 3.538326 4.576943 6.401318 3.903343 5.931481 48 H 4.648436 3.724840 4.678732 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688093 0.000000 9 N 9.807049 12.012286 7.606812 0.000000 10 C 1.318932 1.355930 6.152131 10.863065 0.000000 11 C 2.201369 1.318663 5.760554 11.720526 2.082952 12 C 2.440317 3.587320 3.289161 9.910062 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691017 6.889051 3.133084 10.287447 6.726705 16 C 4.971816 6.463478 1.301537 8.865644 6.189137 17 C 6.463555 8.097470 2.300814 7.744381 7.716045 18 C 5.740927 7.617435 1.376349 6.843735 7.045194 19 C 8.882507 11.095710 6.465057 1.159414 9.992918 20 C 6.220570 8.289060 2.455743 5.377781 7.515900 21 C 7.229104 9.254629 3.729607 4.819514 8.482305 22 C 7.971905 10.079870 4.867801 3.501349 9.181045 23 C 7.830839 10.036747 5.070825 2.586423 9.011792 24 C 6.911015 9.155703 4.228669 3.501567 8.108669 25 C 6.047397 8.245416 2.849237 4.820622 7.316361 26 C 3.621247 4.165705 4.409946 11.310339 4.258528 27 C 4.000654 4.543395 5.167416 11.524351 4.469948 28 C 4.962946 4.962431 6.510104 12.848683 5.124502 29 C 5.550322 5.068318 7.178617 13.908597 5.572757 30 C 5.280006 4.722867 6.658383 13.739973 5.398647 31 C 4.366341 4.258647 5.336319 12.503015 4.761838 32 H 2.094531 2.144697 6.883065 10.891948 1.077440 33 H 3.224362 2.147002 6.088913 12.467775 3.140536 34 H 3.497416 5.417414 1.961283 8.143397 4.744700 35 H 5.063382 5.866722 3.314892 10.914407 6.005891 36 H 7.351136 8.954537 3.340556 7.705690 8.582037 37 H 7.624947 9.511932 4.075902 5.620154 8.858090 38 H 8.841510 10.899560 5.825721 3.483165 10.018492 39 H 7.088718 9.347370 4.861796 3.484090 8.221047 40 H 5.505079 7.690745 2.492031 5.631990 6.768390 41 H 3.954425 4.918955 4.919415 10.749326 4.542454 42 H 6.461681 5.754140 8.247091 14.916447 6.338533 43 H 6.035269 5.191609 7.413517 14.629789 6.057108 44 H 3.283770 3.899717 3.763630 10.633735 4.107086 45 H 2.618473 4.195365 2.695696 8.930871 3.814514 46 H 5.622652 7.074751 2.924627 9.531947 6.711150 47 H 6.651938 7.841406 3.442844 10.486355 7.718219 48 H 5.879861 6.795544 4.132806 11.228153 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439269 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644511 4.772226 3.903889 4.682935 18 C 6.703042 4.263523 4.238387 3.656512 4.326012 19 C 10.730353 8.835938 8.881154 8.881421 9.192120 20 C 7.544422 5.242685 5.249811 4.912713 5.438188 21 C 8.531365 6.310002 6.508870 6.131033 6.725126 22 C 9.485460 7.381146 7.567839 7.321309 7.829413 23 C 9.563977 7.548612 7.585019 7.508314 7.869318 24 C 8.698317 6.686749 6.541373 6.558236 6.809056 25 C 7.652522 5.486583 5.287183 5.200072 5.508860 26 C 3.289665 2.527683 1.516853 2.516192 3.004263 27 C 4.022755 3.635859 2.525835 3.555050 3.567978 28 C 4.603262 4.771021 3.793505 4.696190 4.572092 29 C 4.614913 5.106162 4.334264 5.072574 5.081129 30 C 3.982034 4.384012 3.832055 4.406799 4.702408 31 C 3.266208 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702405 4.709086 5.898172 34 H 4.704730 2.636490 1.919518 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584709 5.821969 4.936893 5.688612 37 H 8.707639 6.489539 6.815493 6.306819 7.009122 38 H 10.311791 8.253934 8.534807 8.253648 8.805281 39 H 9.001684 7.130966 6.869975 7.025348 7.144851 40 H 7.110005 4.979845 4.552380 4.566398 4.737585 41 H 4.531333 3.894747 2.722406 3.780365 3.654290 42 H 5.438297 6.153165 5.413616 6.115859 6.037380 43 H 4.437378 5.042178 4.676268 5.095393 5.453637 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846467 4.213118 46 H 6.183681 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818382 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258217 6.734810 27 C 4.828118 7.187912 6.530277 10.534334 7.363076 28 C 6.071575 8.466908 7.874887 11.877209 8.739275 29 C 6.522922 8.911648 8.507851 12.898830 9.517894 30 C 5.829169 8.135093 7.910537 12.682276 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059230 8.501392 7.732743 10.104702 8.038710 33 H 5.474129 7.182620 7.017615 11.440387 8.010763 34 H 2.470337 4.214155 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102636 6.268693 9.801411 6.920517 42 H 7.580115 9.971410 9.579859 13.921146 10.586348 43 H 6.474605 8.684664 8.601620 13.555060 9.809001 44 H 3.044614 4.662552 4.599602 9.535401 5.744020 45 H 2.631770 3.929851 3.455211 7.854327 4.314539 46 H 2.745160 4.782392 4.140477 8.473129 5.014401 47 H 2.699091 4.526502 4.395805 9.382234 5.560875 48 H 3.427878 5.713615 5.374973 10.150554 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885039 6.674440 27 C 8.706650 9.618982 9.369385 8.139041 7.046757 28 C 10.083637 11.000466 10.732931 9.484243 8.412848 29 C 10.820402 11.833984 11.694230 10.505098 9.356409 30 C 10.279635 11.387073 11.407666 10.316504 9.085674 31 C 8.923648 10.050475 10.126488 9.084966 7.825992 32 H 8.966019 9.529702 9.243955 8.345844 7.705019 33 H 8.978205 10.028540 10.214718 9.380367 8.252614 34 H 5.149247 6.027627 5.844140 4.703374 3.517868 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286423 9.087096 8.705367 7.418604 6.423744 42 H 11.894962 12.899882 12.734363 11.525823 10.396849 43 H 10.990514 12.148164 12.253522 11.212320 9.951655 44 H 6.707979 7.877712 8.206641 7.445500 6.197670 45 H 5.310509 6.356017 6.568129 5.796665 4.630896 46 H 6.362726 7.338462 7.212634 6.061739 4.842032 47 H 6.749215 7.894673 8.044750 7.085156 5.784577 48 H 7.780697 8.868329 8.852755 7.736740 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138629 5.137638 5.712857 6.259592 6.255162 33 H 3.393914 4.307523 4.737172 4.448533 3.558012 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234991 8.256593 9.528856 9.938518 9.113532 37 H 8.326258 9.154255 10.513613 11.135766 10.472802 38 H 10.034501 10.646441 12.028834 12.830291 12.335242 39 H 8.101025 8.172767 9.469654 10.584645 10.536096 40 H 5.845616 6.097648 7.445852 8.444693 8.270168 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611730 4.716620 5.485255 5.324349 47 H 3.995952 4.611066 5.522612 5.912994 5.448142 48 H 2.664145 3.038880 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717581 0.000000 33 H 2.932041 4.152755 0.000000 34 H 4.416203 5.388310 5.246269 0.000000 35 H 2.804265 7.004583 4.399252 3.488745 0.000000 36 H 7.763670 9.348815 8.016683 5.250530 5.199777 37 H 9.098727 9.414879 9.050790 5.696806 6.828833 38 H 10.984096 10.351056 10.832926 7.057640 8.936630 39 H 9.377317 8.350070 9.752838 4.963903 8.038060 40 H 7.067242 7.169705 7.724670 2.690987 5.585011 41 H 3.358322 5.064640 5.006811 3.154352 4.414025 42 H 3.376736 6.943170 5.222302 6.904330 5.947166 43 H 2.129381 6.933878 3.785081 6.532442 4.530476 44 H 2.971964 5.153378 2.541286 3.533724 2.451193 45 H 4.130997 4.682287 3.705191 2.395455 3.255563 46 H 4.353280 7.438492 6.391981 2.552898 3.054031 47 H 4.500951 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774940 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942309 2.466010 0.000000 41 H 8.175891 8.844801 10.138252 7.348360 5.422637 42 H 10.993723 12.213770 13.900963 11.566657 9.466211 43 H 9.610344 11.099118 13.062654 11.485665 9.182395 44 H 5.522564 6.719489 8.685153 7.983087 5.777157 45 H 4.826470 5.503166 7.206612 6.318449 4.272206 46 H 5.800011 6.802141 8.358516 6.287340 3.970853 47 H 5.429676 6.936614 8.818333 7.499786 5.133125 48 H 6.718204 8.072401 9.857016 7.990526 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371501 6.436920 6.187929 4.651639 4.331920 47 H 4.720205 6.816435 6.074743 4.766715 4.906405 48 H 3.315798 5.104004 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496647414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098126412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000117 0.000005700 0.000002213 2 9 0.000002888 0.000004310 0.000002025 3 9 -0.000002775 -0.000002422 -0.000001264 4 8 -0.000001076 -0.000001331 -0.000000649 5 7 0.000004823 -0.000001165 0.000000056 6 7 0.000004677 -0.000003772 -0.000000896 7 7 0.000007293 -0.000003076 -0.000000300 8 7 -0.000001448 0.000001272 0.000000311 9 7 -0.000003639 -0.000007467 -0.000003318 10 6 0.000006247 -0.000004817 -0.000001021 11 6 0.000006435 -0.000000875 0.000000402 12 6 0.000003130 0.000000556 0.000000614 13 6 0.000000260 0.000000725 0.000000327 14 6 -0.000001140 0.000003186 0.000001100 15 6 -0.000004058 0.000003400 0.000000822 16 6 -0.000000915 0.000003181 0.000001122 17 6 -0.000000281 0.000004050 0.000001523 18 6 -0.000001086 0.000001716 0.000000522 19 6 -0.000003264 -0.000005878 -0.000002719 20 6 -0.000001630 -0.000000242 -0.000000279 21 6 -0.000000878 -0.000000032 -0.000000110 22 6 -0.000001357 -0.000001894 -0.000000907 23 6 -0.000002646 -0.000004006 -0.000001868 24 6 -0.000003451 -0.000004225 -0.000002003 25 6 -0.000002900 -0.000002369 -0.000001261 26 6 0.000000202 0.000000829 0.000000348 27 6 -0.000001267 -0.000000866 -0.000000506 28 6 -0.000001339 -0.000000776 -0.000000429 29 6 -0.000000071 0.000001028 0.000000384 30 6 0.000001363 0.000002764 0.000001197 31 6 0.000001416 0.000002652 0.000001191 32 1 0.000006623 -0.000006713 -0.000001798 33 1 0.000006897 0.000000880 0.000001200 34 1 -0.000001335 -0.000001183 -0.000000619 35 1 -0.000000120 0.000004777 0.000001826 36 1 0.000000125 0.000004866 0.000001901 37 1 0.000000161 0.000001572 0.000000626 38 1 -0.000000792 -0.000001706 -0.000000753 39 1 -0.000004456 -0.000005845 -0.000002801 40 1 -0.000003526 -0.000002523 -0.000001409 41 1 -0.000002320 -0.000002264 -0.000001162 42 1 -0.000000189 0.000001054 0.000000378 43 1 0.000002428 0.000004166 0.000001908 44 1 0.000004069 0.000002360 0.000001402 45 1 0.000003145 0.000000068 0.000000425 46 1 -0.000005067 0.000001769 0.000000069 47 1 -0.000005016 0.000005056 0.000001344 48 1 -0.000004254 0.000003511 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007467 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000019 Search for a local minimum. Step number 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= -7.09D-11 DEPred=-2.31D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.35613077D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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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=-3.402525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706986 2 9 0 -1.697888 11.030899 3.033329 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177293 8.315274 4.492400 5 7 0 1.079644 11.286680 4.980743 6 7 0 2.365488 11.070306 5.325312 7 7 0 2.158497 13.025117 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015054 12.028578 10 6 0 2.968296 12.140104 4.843923 11 6 0 0.977178 12.448415 4.315639 12 6 0 0.046928 10.313801 5.240877 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262555 7.089614 3.487102 16 6 0 -1.427920 7.895397 5.824340 17 6 0 -2.170534 7.374854 8.072303 18 6 0 -0.877213 7.027834 7.795477 19 6 0 2.820743 4.525182 11.313060 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659759 10.934057 23 6 0 1.889811 5.153211 10.432550 24 6 0 2.181399 5.264910 9.070385 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424142 10.533364 0.153404 30 6 0 -0.604209 11.000370 0.960200 31 6 0 -0.697876 10.542427 2.259061 32 1 0 4.029006 12.289444 4.959978 33 1 0 0.037371 12.824352 3.947014 34 1 0 0.991751 7.853977 5.328303 35 1 0 -2.085136 8.975123 4.125332 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464430 5.577809 11.987985 39 1 0 3.110729 4.872432 8.683984 40 1 0 1.494947 5.956795 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864800 -0.868129 43 1 0 -1.328726 11.713611 0.596347 44 1 0 -0.907541 10.831518 5.209495 45 1 0 0.199181 9.921043 6.243318 46 1 0 -0.412158 6.452168 3.721670 47 1 0 -2.178104 6.518181 3.627616 48 1 0 -1.197716 7.387443 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401842 5.619255 3.012851 0.000000 6 N 6.202054 4.665379 5.724465 3.113800 1.348681 7 N 7.487703 4.498611 5.767310 4.819139 2.185702 8 N 2.551100 5.225477 7.390690 2.793617 4.523579 9 N 9.328367 12.568288 13.214527 9.002491 10.430038 10 C 7.364443 5.126584 5.781935 4.237994 2.077032 11 C 6.296993 3.287803 5.641616 4.141756 1.342568 12 C 3.966856 2.903770 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474285 4.990796 5.951788 18 C 2.538383 6.275038 8.760630 4.097416 5.467156 19 C 8.171580 11.458462 12.308117 7.974154 9.425897 20 C 3.975438 7.546960 9.488412 4.770956 6.242646 21 C 4.688188 8.631978 10.857559 6.108093 7.267055 22 C 6.059614 9.846582 11.669333 6.984822 8.201151 23 C 6.749029 10.107783 11.256516 6.766957 8.246091 24 C 6.283989 9.205517 9.944318 5.592038 7.362115 25 C 4.971899 7.896520 8.988372 4.458809 6.311297 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503066 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833868 2.344126 3.602732 4.781205 4.368306 31 C 5.531246 1.355772 4.055061 3.669369 3.334823 32 H 8.283950 6.171971 6.163866 4.913749 3.115238 33 H 6.208879 2.657521 5.894349 4.682804 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442361 7.132798 10.547819 6.047820 6.851437 37 H 4.410461 8.649393 11.383068 6.625185 7.512205 38 H 6.753028 10.705031 12.721820 8.011597 9.059312 39 H 7.106788 9.642584 9.787477 5.758534 7.679966 40 H 4.915186 7.283272 7.966890 3.581692 5.776629 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269943 2.557587 4.499282 5.745264 5.020502 44 H 3.696818 2.323812 6.411251 3.345480 2.051439 45 H 3.624993 3.890332 6.706613 2.569224 2.057736 46 H 4.223776 4.805382 5.409629 2.567399 5.213755 47 H 3.538317 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724843 4.678733 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688093 0.000000 9 N 9.807054 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863072 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198277 4.419700 2.953873 9.960630 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971823 6.463479 1.301537 8.865644 6.189142 17 C 6.463577 8.097476 2.300814 7.744381 7.716063 18 C 5.740942 7.617439 1.376349 6.843735 7.045206 19 C 8.882513 11.095708 6.465057 1.159414 9.992925 20 C 6.220583 8.289062 2.455743 5.377781 7.515912 21 C 7.229128 9.254638 3.729608 4.819514 8.482327 22 C 7.971926 10.079876 4.867801 3.501348 9.181065 23 C 7.830847 10.036747 5.070826 2.586423 9.011802 24 C 6.911011 9.155695 4.228669 3.501567 8.108667 25 C 6.047394 8.245409 2.849237 4.820622 7.316360 26 C 3.621228 4.165704 4.409946 11.310339 4.258514 27 C 4.000632 4.543400 5.167417 11.524356 4.469933 28 C 4.962919 4.962430 6.510106 12.848688 5.124479 29 C 5.550293 5.068309 7.178618 13.908599 5.572728 30 C 5.279980 4.722852 6.658383 13.739971 5.398619 31 C 4.366319 4.258636 5.336317 12.503012 4.761817 32 H 2.094531 2.144697 6.883074 10.891964 1.077440 33 H 3.224363 2.147002 6.088905 12.467757 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351162 8.954545 3.340556 7.705689 8.582059 37 H 7.624980 9.511947 4.075903 5.620153 8.858121 38 H 8.841536 10.899570 5.825722 3.483165 10.018518 39 H 7.088703 9.347356 4.861796 3.484090 8.221035 40 H 5.505062 7.690732 2.492032 5.631990 6.768377 41 H 3.954407 4.918966 4.919418 10.749334 4.542446 42 H 6.461651 5.754129 8.247092 14.916451 6.338502 43 H 6.035244 5.191589 7.413516 14.629785 6.057078 44 H 3.283771 3.899714 3.763617 10.633715 4.107086 45 H 2.618478 4.195365 2.695689 8.930853 3.814518 46 H 5.622648 7.074757 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879849 6.795544 4.132810 11.228163 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730342 8.835925 8.881151 8.881423 9.192130 20 C 7.544417 5.242678 5.249810 4.912713 5.438193 21 C 8.531365 6.310000 6.508872 6.131034 6.725129 22 C 9.485456 7.381141 7.567840 7.321310 7.829418 23 C 9.563968 7.548601 7.585016 7.508316 7.869327 24 C 8.698304 6.686732 6.541368 6.558238 6.809067 25 C 7.652510 5.486567 5.287177 5.200073 5.508870 26 C 3.289673 2.527683 1.516852 2.516192 3.004264 27 C 4.022769 3.635859 2.525835 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106160 4.334264 5.072575 5.081132 30 C 3.982033 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702416 4.709088 5.898182 34 H 4.704738 2.636487 1.919518 2.479502 3.009346 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584714 5.821972 4.936892 5.688608 37 H 8.707643 6.489544 6.815498 6.306820 7.009121 38 H 10.311791 8.253933 8.534809 8.253649 8.805285 39 H 9.001666 7.130944 6.869968 7.025350 7.144865 40 H 7.109989 4.979823 4.552371 4.566399 4.737599 41 H 4.531350 3.894747 2.722406 3.780365 3.654290 42 H 5.438302 6.153163 5.413616 6.115860 6.037383 43 H 4.437371 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183690 4.175039 2.772093 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877214 8.739279 29 C 6.522923 8.911649 8.507852 12.898832 9.517896 30 C 5.829169 8.135094 7.910536 12.682274 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059237 8.501416 7.732761 10.104718 8.038729 33 H 5.474125 7.182610 7.017604 11.440369 8.010750 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044608 4.662547 4.599591 9.535381 5.744005 45 H 2.631776 3.929861 3.455211 7.854310 4.314531 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526499 4.395808 9.382247 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369389 8.139043 7.046759 28 C 10.083642 11.000472 10.732936 9.484246 8.412850 29 C 10.820405 11.833987 11.694232 10.505099 9.356409 30 C 10.279635 11.387073 11.407665 10.316501 9.085672 31 C 8.923648 10.050474 10.126485 9.084962 7.825987 32 H 8.966051 9.529733 9.243973 8.345848 7.705022 33 H 8.978193 10.028526 10.214702 9.380349 8.252598 34 H 5.149253 6.027632 5.844141 4.703371 3.517865 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087104 8.705374 7.418609 6.423748 42 H 11.894965 12.899886 12.734366 11.525825 10.396850 43 H 10.990512 12.148162 12.253519 11.212316 9.951652 44 H 6.707969 7.877699 8.206622 7.445478 6.197649 45 H 5.310509 6.356012 6.568113 5.796642 4.630875 46 H 6.362730 7.338468 7.212645 6.061754 4.842045 47 H 6.749218 7.894680 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138610 5.137615 5.712823 6.259554 6.255127 33 H 3.393935 4.307552 4.737203 4.448561 3.558032 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256595 9.528858 9.938519 9.113532 37 H 8.326262 9.154262 10.513620 11.135771 10.472804 38 H 10.034504 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172768 9.469656 10.584645 10.536092 40 H 5.845611 6.097646 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717555 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388316 5.246278 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348844 8.016671 5.250535 5.199777 37 H 9.098729 9.414920 9.050781 5.696815 6.828833 38 H 10.984096 10.351094 10.832913 7.057646 8.936629 39 H 9.377311 8.350062 9.752818 4.963897 8.038060 40 H 7.067237 7.169694 7.724654 2.690977 5.585012 41 H 3.358322 5.064624 5.006840 3.154354 4.414025 42 H 3.376736 6.943127 5.222330 6.904331 5.947166 43 H 2.129381 6.933841 3.785093 6.532442 4.530475 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705186 2.395450 3.255570 46 H 4.353283 7.438490 6.391994 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837273 2.508572 48 H 3.199574 7.595248 5.774954 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138261 7.348363 5.422637 42 H 10.993723 12.213775 13.900967 11.566658 9.466211 43 H 9.610343 11.099118 13.062653 11.485660 9.182390 44 H 5.522561 6.719484 8.685142 7.983062 5.777133 45 H 4.826483 5.503175 7.206611 6.318420 4.272178 46 H 5.800008 6.802142 8.358521 6.287357 3.970871 47 H 5.429672 6.936612 8.818336 7.499807 5.133145 48 H 6.718202 8.072401 9.857020 7.990539 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371504 6.436926 6.187934 4.651637 4.331920 47 H 4.720205 6.816438 6.074745 4.766712 4.906409 48 H 3.315796 5.104008 4.705296 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498360334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099839279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3379 1021. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000005703 0.000002220 2 9 0.000002919 0.000004272 0.000002010 3 9 -0.000002749 -0.000002433 -0.000001275 4 8 -0.000001060 -0.000001331 -0.000000630 5 7 0.000004630 -0.000001321 0.000000224 6 7 0.000004499 -0.000003709 -0.000000928 7 7 0.000007496 -0.000003056 -0.000000280 8 7 -0.000001437 0.000001255 0.000000272 9 7 -0.000003571 -0.000007517 -0.000003275 10 6 0.000006274 -0.000004627 -0.000001062 11 6 0.000006542 -0.000001104 0.000000318 12 6 0.000003230 0.000000667 0.000000635 13 6 0.000000217 0.000000822 0.000000302 14 6 -0.000001117 0.000003202 0.000001087 15 6 -0.000004073 0.000003376 0.000000794 16 6 -0.000000967 0.000003205 0.000001100 17 6 -0.000000252 0.000004068 0.000001550 18 6 -0.000001135 0.000001709 0.000000548 19 6 -0.000003453 -0.000005761 -0.000002869 20 6 -0.000001634 -0.000000232 -0.000000300 21 6 -0.000000849 -0.000000043 -0.000000052 22 6 -0.000001274 -0.000001921 -0.000000917 23 6 -0.000002604 -0.000004041 -0.000001788 24 6 -0.000003465 -0.000004249 -0.000001930 25 6 -0.000002883 -0.000002382 -0.000001278 26 6 0.000000103 0.000000883 0.000000324 27 6 -0.000001336 -0.000000839 -0.000000422 28 6 -0.000001328 -0.000000745 -0.000000521 29 6 -0.000000107 0.000001038 0.000000401 30 6 0.000001330 0.000002733 0.000001300 31 6 0.000001524 0.000002573 0.000001172 32 1 0.000006591 -0.000006715 -0.000001771 33 1 0.000006864 0.000000896 0.000001149 34 1 -0.000001327 -0.000001198 -0.000000622 35 1 -0.000000099 0.000004757 0.000001833 36 1 0.000000131 0.000004866 0.000001895 37 1 0.000000158 0.000001594 0.000000623 38 1 -0.000000789 -0.000001687 -0.000000788 39 1 -0.000004472 -0.000005856 -0.000002814 40 1 -0.000003538 -0.000002533 -0.000001419 41 1 -0.000002285 -0.000002281 -0.000001148 42 1 -0.000000183 0.000001047 0.000000373 43 1 0.000002427 0.000004161 0.000001893 44 1 0.000004109 0.000002352 0.000001421 45 1 0.000003130 0.000000064 0.000000383 46 1 -0.000005069 0.000001770 0.000000066 47 1 -0.000005010 0.000005061 0.000001347 48 1 -0.000004254 0.000003506 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000043 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= 2.36D-11 DEPred=-3.40D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.86190790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.159116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103226 6.707000 2 9 0 -1.697907 11.030884 3.033304 3 9 0 2.321191 9.169573 -0.074190 4 8 0 1.177295 8.315304 4.492416 5 7 0 1.079627 11.286697 4.980751 6 7 0 2.365457 11.070338 5.325383 7 7 0 2.158507 13.025114 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015009 12.028548 10 6 0 2.968282 12.140124 4.843989 11 6 0 0.977187 12.448409 4.315605 12 6 0 0.046904 10.313822 5.240870 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262538 7.089611 3.487111 16 6 0 -1.427919 7.895405 5.824344 17 6 0 -2.170521 7.374883 8.072316 18 6 0 -0.877207 7.027845 7.795481 19 6 0 2.820743 4.525147 11.313036 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209384 6.270677 10.078581 22 6 0 0.686356 5.659771 10.934053 23 6 0 1.889813 5.153189 10.432534 24 6 0 2.181383 5.264866 9.070363 25 6 0 1.275715 5.875515 8.223205 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221354 9.171552 1.995047 28 6 0 1.317747 9.627873 0.693664 29 6 0 0.424141 10.533342 0.153395 30 6 0 -0.604219 11.000345 0.960181 31 6 0 -0.697887 10.542414 2.259046 32 1 0 4.028986 12.289472 4.960088 33 1 0 0.037394 12.824331 3.946925 34 1 0 0.991750 7.854002 5.328316 35 1 0 -2.085141 8.975116 4.125328 36 1 0 -2.727345 7.232267 8.982050 37 1 0 -1.127604 6.672421 10.482505 38 1 0 0.464466 5.577839 11.987986 39 1 0 3.110698 4.872361 8.683953 40 1 0 1.494919 5.956746 7.169168 41 1 0 1.937663 8.464640 2.381743 42 1 0 0.534642 10.864768 -0.868142 43 1 0 -1.328743 11.713574 0.596317 44 1 0 -0.907565 10.831540 5.209467 45 1 0 0.199138 9.921071 6.243317 46 1 0 -0.412134 6.452177 3.721683 47 1 0 -2.178081 6.518168 3.627626 48 1 0 -1.197702 7.387436 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647018 4.215468 4.784576 0.000000 5 N 5.382604 3.401865 5.619264 3.012837 0.000000 6 N 6.202006 4.665416 5.724531 3.113804 1.348681 7 N 7.487685 4.498650 5.767302 4.819109 2.185702 8 N 2.551100 5.225487 7.390682 2.793616 4.523584 9 N 9.328367 12.568309 13.214501 9.002487 10.430059 10 C 7.364404 5.126629 5.781989 4.237982 2.077032 11 C 6.296985 3.287827 5.641579 4.141722 1.342568 12 C 3.966832 2.903773 5.893349 2.414962 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752980 3.991130 5.463719 2.909596 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301197 17 C 1.711866 6.243505 9.474278 4.990786 5.951766 18 C 2.538383 6.275046 8.760621 4.097409 5.467149 19 C 8.171579 11.458481 12.308094 7.974150 9.425915 20 C 3.975438 7.546973 9.488398 4.770950 6.242648 21 C 4.688189 8.631987 10.857540 6.108078 7.267040 22 C 6.059616 9.846594 11.669311 6.984809 8.201144 23 C 6.749029 10.107801 11.256495 6.766953 8.246105 24 C 6.283987 9.205539 9.944301 5.592044 7.362149 25 C 4.971897 7.896540 8.988360 4.458816 6.311327 26 C 5.204122 2.363726 3.615442 2.349641 2.869871 27 C 6.352219 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602990 29 C 7.740950 3.611719 2.347437 4.930927 4.929562 30 C 6.833865 2.344125 3.602732 4.781205 4.368331 31 C 5.531241 1.355772 4.055061 3.669369 3.334845 32 H 8.283902 6.172022 6.163951 4.913744 3.115238 33 H 6.208891 2.657523 5.894265 4.682762 2.125879 34 H 4.138686 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359798 6.090117 3.348670 4.011347 36 H 2.442361 7.132799 10.547813 6.047809 6.851410 37 H 4.410464 8.649396 11.383047 6.625163 7.512170 38 H 6.753031 10.705041 12.721795 8.011580 9.059295 39 H 7.106786 9.642610 9.787463 5.758549 7.680017 40 H 4.915182 7.283295 7.966883 3.581715 5.776678 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889362 43 H 7.269941 2.557587 4.499282 5.745263 5.020531 44 H 3.696810 2.323805 6.411243 3.345481 2.051440 45 H 3.624947 3.890328 6.706621 2.569228 2.057734 46 H 4.223793 4.805377 5.409618 2.567403 5.213750 47 H 3.538341 4.576941 6.401316 3.903345 5.931481 48 H 4.648444 3.724836 4.678731 3.271878 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688094 0.000000 9 N 9.807044 12.012292 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863057 0.000000 11 C 2.201369 1.318663 5.760560 11.720544 2.082952 12 C 2.440317 3.587320 3.289171 9.910083 3.468046 13 C 3.198292 4.419692 2.953878 9.960637 4.224022 14 C 4.643568 5.818266 2.463257 10.008171 5.715093 15 C 5.691026 6.889049 3.133076 10.287430 6.726711 16 C 4.971806 6.463476 1.301537 8.865642 6.189129 17 C 6.463522 8.097458 2.300814 7.744381 7.716017 18 C 5.740906 7.617430 1.376349 6.843734 7.045175 19 C 8.882500 11.095715 6.465055 1.159414 9.992909 20 C 6.220553 8.289058 2.455743 5.377780 7.515883 21 C 7.229069 9.254616 3.729607 4.819514 8.482271 22 C 7.971875 10.079860 4.867800 3.501348 9.181016 23 C 7.830829 10.036750 5.070824 2.586422 9.011781 24 C 6.911024 9.155717 4.228668 3.501566 8.108676 25 C 6.047404 8.245429 2.849236 4.820621 7.316367 26 C 3.621273 4.165707 4.409947 11.310340 4.258549 27 C 4.000686 4.543390 5.167413 11.524344 4.469972 28 C 4.962985 4.962432 6.510101 12.848674 5.124536 29 C 5.550363 5.068332 7.178615 13.908592 5.572798 30 C 5.280043 4.722888 6.658384 13.739975 5.398688 31 C 4.366371 4.258664 5.336321 12.503020 4.761870 32 H 2.094531 2.144697 6.883055 10.891927 1.077440 33 H 3.224362 2.147002 6.088925 12.467804 3.140536 34 H 3.497413 5.417401 1.961281 8.143396 4.744692 35 H 5.063388 5.866730 3.314893 10.914407 6.005900 36 H 7.351097 8.954523 3.340556 7.705690 8.582003 37 H 7.624897 9.511908 4.075901 5.620154 8.858043 38 H 8.841470 10.899543 5.825720 3.483165 10.018452 39 H 7.088744 9.347395 4.861795 3.484089 8.221070 40 H 5.505107 7.690769 2.492031 5.631990 6.768414 41 H 3.954451 4.918940 4.919410 10.749313 4.542468 42 H 6.461725 5.754156 8.247089 14.916441 6.338578 43 H 6.035306 5.191637 7.413519 14.629794 6.057151 44 H 3.283767 3.899720 3.763649 10.633766 4.107086 45 H 2.618464 4.195365 2.695705 8.930898 3.814509 46 H 5.622657 7.074741 2.924617 9.531925 6.711150 47 H 6.651944 7.841407 3.442833 10.486331 7.718224 48 H 5.879878 6.795545 4.132800 11.228136 6.761092 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696043 2.528894 1.560214 0.000000 15 C 5.866812 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644504 4.772222 3.903889 4.682939 18 C 6.703046 4.263527 4.238386 3.656511 4.326008 19 C 10.730370 8.835958 8.881157 8.881418 9.192104 20 C 7.544431 5.242695 5.249812 4.912711 5.438180 21 C 8.531367 6.310004 6.508867 6.131031 6.725122 22 C 9.485465 7.381153 7.567838 7.321307 7.829405 23 C 9.563992 7.548630 7.585022 7.508312 7.869304 24 C 8.698339 6.686776 6.541381 6.558234 6.809037 25 C 7.652542 5.486608 5.287191 5.200069 5.508843 26 C 3.289653 2.527684 1.516853 2.516191 3.004262 27 C 4.022734 3.635860 2.525835 3.555049 3.567976 28 C 4.603244 4.771023 3.793505 4.696189 4.572089 29 C 4.614904 5.106164 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118975 6.635846 7.563627 33 H 1.077243 2.824365 3.702388 4.709081 5.898158 34 H 4.704719 2.636494 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918801 5.584699 5.821964 4.936893 5.688617 37 H 8.707631 6.489530 6.815485 6.306818 7.009122 38 H 10.311792 8.253937 8.534803 8.253646 8.805276 39 H 9.001713 7.131000 6.869987 7.025345 7.144828 40 H 7.110032 4.979879 4.552394 4.566395 4.737562 41 H 4.531308 3.894747 2.722406 3.780365 3.654290 42 H 5.438289 6.153167 5.413616 6.115858 6.037375 43 H 4.437386 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709132 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828116 7.187908 6.530273 10.534327 7.363071 28 C 6.071574 8.466905 7.874883 11.877200 8.739270 29 C 6.522921 8.911646 8.507849 12.898826 9.517892 30 C 5.829169 8.135092 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059219 8.501355 7.732716 10.104680 8.038683 33 H 5.474135 7.182633 7.017630 11.440414 8.010783 34 H 2.470334 4.214148 3.203504 7.088256 3.802755 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851476 5.050248 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801400 6.920509 42 H 7.580114 9.971409 9.579857 13.921141 10.586345 43 H 6.474606 8.684664 8.601622 13.555065 9.809004 44 H 3.044623 4.662557 4.599617 9.535430 5.744042 45 H 2.631763 3.929833 3.455211 7.854353 4.314551 46 H 2.745160 4.782396 4.140473 8.473109 5.014391 47 H 2.699091 4.526508 4.395800 9.382212 5.560864 48 H 3.427878 5.713619 5.374970 10.150539 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999572 7.885043 6.674445 27 C 8.706641 9.618974 9.369379 8.139038 7.046756 28 C 10.083629 11.000457 10.732924 9.484239 8.412845 29 C 10.820397 11.833978 11.694227 10.505097 9.356408 30 C 10.279634 11.387073 11.407668 10.316508 9.085678 31 C 8.923648 10.050477 10.126492 9.084974 7.825998 32 H 8.965972 9.529658 9.243931 8.345843 7.705017 33 H 8.978222 10.028560 10.214744 9.380395 8.252639 34 H 5.149238 6.027620 5.844138 4.703378 3.517873 35 H 6.802476 8.064208 8.377841 7.511494 6.139664 36 H 2.909839 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286411 9.087083 8.705356 7.418597 6.423739 42 H 11.894956 12.899877 12.734359 11.525820 10.396847 43 H 10.990515 12.148166 12.253526 11.212327 9.951661 44 H 6.707994 7.877732 8.206669 7.445533 6.197702 45 H 5.310510 6.356025 6.568152 5.796700 4.630929 46 H 6.362719 7.338451 7.212617 6.061717 4.842011 47 H 6.749210 7.894664 8.044731 7.085130 5.784553 48 H 7.780693 8.868321 8.852741 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138657 5.137673 5.712906 6.259649 6.255214 33 H 3.393882 4.307480 4.737126 4.448492 3.557982 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256588 9.528853 9.938517 9.113531 37 H 8.326250 9.154245 10.513603 11.135760 10.472798 38 H 10.034496 10.646430 12.028823 12.830284 12.335240 39 H 8.101032 8.172767 9.469651 10.584646 10.536102 40 H 5.845624 6.097650 7.445852 8.444695 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176225 5.237006 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716614 5.485249 5.324343 47 H 3.995951 4.611065 5.522610 5.912991 5.448139 48 H 2.664144 3.038880 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717619 0.000000 33 H 2.932016 4.152755 0.000000 34 H 4.416203 5.388302 5.246257 0.000000 35 H 2.804265 7.004593 4.399254 3.488743 0.000000 36 H 7.763669 9.348771 8.016698 5.250523 5.199779 37 H 9.098724 9.414817 9.050802 5.696793 6.828835 38 H 10.984095 10.350999 10.832945 7.057631 8.936631 39 H 9.377327 8.350088 9.752869 4.963912 8.038060 40 H 7.067252 7.169725 7.724697 2.691002 5.585011 41 H 3.358322 5.064665 5.006768 3.154350 4.414026 42 H 3.376736 6.943233 5.222262 6.904329 5.947166 43 H 2.129381 6.933932 3.785061 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533731 2.451194 45 H 4.130997 4.682280 3.705199 2.395462 3.255555 46 H 4.353276 7.438496 6.391961 2.552895 3.054031 47 H 4.500949 8.579690 6.691635 3.837267 2.508573 48 H 3.199567 7.595282 5.774918 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844787 10.138236 7.348356 5.422637 42 H 10.993721 12.213764 13.900956 11.566656 9.466211 43 H 9.610344 11.099117 13.062656 11.485673 9.182402 44 H 5.522567 6.719495 8.685169 7.983126 5.777194 45 H 4.826450 5.503152 7.206614 6.318493 4.272250 46 H 5.800017 6.802140 8.358508 6.287311 3.970825 47 H 5.429685 6.936617 8.818327 7.499754 5.133092 48 H 6.718209 8.072401 9.857011 7.990505 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371498 6.436913 6.187923 4.651642 4.331919 47 H 4.720205 6.816431 6.074739 4.766719 4.906399 48 H 3.315800 5.103999 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494698054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096177112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000020 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2004 991. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000074 0.000005707 0.000002212 2 9 0.000002878 0.000004357 0.000001998 3 9 -0.000002743 -0.000002433 -0.000001285 4 8 -0.000001118 -0.000001363 -0.000000669 5 7 0.000004988 -0.000001310 -0.000000208 6 7 0.000004750 -0.000003641 -0.000000684 7 7 0.000007408 -0.000003170 -0.000000381 8 7 -0.000001517 0.000001307 0.000000351 9 7 -0.000003712 -0.000007436 -0.000003351 10 6 0.000006194 -0.000004905 -0.000001097 11 6 0.000006266 -0.000000632 0.000000712 12 6 0.000003064 0.000000412 0.000000551 13 6 0.000000312 0.000000712 0.000000361 14 6 -0.000001170 0.000003154 0.000001108 15 6 -0.000004044 0.000003438 0.000000866 16 6 -0.000000773 0.000003106 0.000001151 17 6 -0.000000296 0.000004011 0.000001492 18 6 -0.000001052 0.000001734 0.000000509 19 6 -0.000003064 -0.000005967 -0.000002601 20 6 -0.000001624 -0.000000246 -0.000000299 21 6 -0.000000893 -0.000000024 -0.000000142 22 6 -0.000001408 -0.000001875 -0.000000918 23 6 -0.000002714 -0.000003984 -0.000001876 24 6 -0.000003448 -0.000004208 -0.000002072 25 6 -0.000002930 -0.000002350 -0.000001266 26 6 0.000000207 0.000000834 0.000000407 27 6 -0.000001163 -0.000000899 -0.000000593 28 6 -0.000001453 -0.000000724 -0.000000334 29 6 -0.000000011 0.000001006 0.000000352 30 6 0.000001431 0.000002749 0.000001119 31 6 0.000001326 0.000002707 0.000001217 32 1 0.000006604 -0.000006711 -0.000001825 33 1 0.000006842 0.000000886 0.000001190 34 1 -0.000001338 -0.000001164 -0.000000615 35 1 -0.000000150 0.000004791 0.000001826 36 1 0.000000127 0.000004881 0.000001903 37 1 0.000000159 0.000001564 0.000000633 38 1 -0.000000797 -0.000001711 -0.000000730 39 1 -0.000004440 -0.000005844 -0.000002804 40 1 -0.000003515 -0.000002519 -0.000001392 41 1 -0.000002330 -0.000002259 -0.000001175 42 1 -0.000000205 0.000001051 0.000000406 43 1 0.000002416 0.000004170 0.000001916 44 1 0.000004038 0.000002355 0.000001372 45 1 0.000003167 0.000000116 0.000000439 46 1 -0.000005067 0.000001768 0.000000073 47 1 -0.000005020 0.000005044 0.000001334 48 1 -0.000004256 0.000003513 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007436 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000050 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 5.96D-11 DEPred=-2.16D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.09342198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 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3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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=-2.583447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103194 6.706985 2 9 0 -1.697886 11.030900 3.033330 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177292 8.315271 4.492399 5 7 0 1.079644 11.286679 4.980743 6 7 0 2.365490 11.070303 5.325306 7 7 0 2.158494 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015057 12.028580 10 6 0 2.968296 12.140103 4.843917 11 6 0 0.977176 12.448416 4.315644 12 6 0 0.046930 10.313798 5.240877 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374852 8.072303 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820744 4.525184 11.313061 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659760 10.934057 23 6 0 1.889811 5.153212 10.432551 24 6 0 2.181399 5.264911 9.070386 25 6 0 1.275729 5.875547 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317742 9.627881 0.693660 29 6 0 0.424144 10.533366 0.153405 30 6 0 -0.604207 11.000372 0.960202 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029007 12.289443 4.959968 33 1 0 0.037367 12.824355 3.947023 34 1 0 0.991751 7.853975 5.328302 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727364 7.232227 8.982032 37 1 0 -1.127644 6.672370 10.482493 38 1 0 0.464429 5.577810 11.987986 39 1 0 3.110730 4.872434 8.683986 40 1 0 1.494948 5.956795 7.169188 41 1 0 1.937653 8.464622 2.381723 42 1 0 0.534644 10.864803 -0.868128 43 1 0 -1.328724 11.713614 0.596349 44 1 0 -0.907540 10.831515 5.209497 45 1 0 0.199184 9.921040 6.243318 46 1 0 -0.412160 6.452167 3.721669 47 1 0 -2.178106 6.518181 3.627615 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401840 5.619253 3.012852 0.000000 6 N 6.202057 4.665376 5.724459 3.113800 1.348681 7 N 7.487704 4.498608 5.767311 4.819142 2.185702 8 N 2.551100 5.225477 7.390691 2.793616 4.523579 9 N 9.328367 12.568287 13.214528 9.002491 10.430037 10 C 7.364445 5.126580 5.781929 4.237995 2.077032 11 C 6.296992 3.287801 5.641620 4.141760 1.342568 12 C 3.966857 2.903771 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752963 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243503 9.474286 4.990796 5.951789 18 C 2.538383 6.275038 8.760631 4.097416 5.467156 19 C 8.171579 11.458460 12.308118 7.974154 9.425895 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631978 10.857560 6.108093 7.267055 22 C 6.059614 9.846581 11.669334 6.984822 8.201150 23 C 6.749029 10.107782 11.256516 6.766957 8.246089 24 C 6.283989 9.205516 9.944319 5.592038 7.362114 25 C 4.971899 7.896519 8.988373 4.458809 6.311296 26 C 5.204129 2.363726 3.615442 2.349642 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929539 30 C 6.833869 2.344126 3.602732 4.781205 4.368304 31 C 5.531246 1.355772 4.055061 3.669369 3.334821 32 H 8.283953 6.171966 6.163857 4.913750 3.115238 33 H 6.208876 2.657521 5.894357 4.682809 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851438 37 H 4.410461 8.649393 11.383069 6.625185 7.512205 38 H 6.753028 10.705030 12.721821 8.011597 9.059311 39 H 7.106788 9.642583 9.787478 5.758534 7.679964 40 H 4.915186 7.283272 7.966891 3.581691 5.776627 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889338 43 H 7.269944 2.557587 4.499282 5.745264 5.020500 44 H 3.696818 2.323813 6.411251 3.345480 2.051439 45 H 3.624996 3.890333 6.706612 2.569224 2.057736 46 H 4.223775 4.805382 5.409631 2.567399 5.213755 47 H 3.538315 4.576944 6.401321 3.903342 5.931480 48 H 4.648430 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863073 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289152 9.910046 3.468047 13 C 3.198275 4.419700 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889053 3.133090 10.287459 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463580 8.097477 2.300814 7.744381 7.716066 18 C 5.740944 7.617439 1.376349 6.843735 7.045208 19 C 8.882514 11.095707 6.465057 1.159414 9.992927 20 C 6.220586 8.289062 2.455743 5.377781 7.515914 21 C 7.229131 9.254637 3.729608 4.819514 8.482330 22 C 7.971928 10.079876 4.867801 3.501348 9.181068 23 C 7.830848 10.036746 5.070826 2.586422 9.011803 24 C 6.911012 9.155695 4.228669 3.501567 8.108668 25 C 6.047394 8.245409 2.849237 4.820622 7.316361 26 C 3.621224 4.165704 4.409946 11.310338 4.258510 27 C 4.000627 4.543400 5.167418 11.524356 4.469929 28 C 4.962913 4.962430 6.510107 12.848689 5.124473 29 C 5.550287 5.068307 7.178618 13.908599 5.572721 30 C 5.279974 4.722849 6.658383 13.739970 5.398613 31 C 4.366315 4.258633 5.336317 12.503011 4.761812 32 H 2.094531 2.144697 6.883075 10.891968 1.077440 33 H 3.224363 2.147002 6.088904 12.467752 3.140536 34 H 3.497419 5.417425 1.961284 8.143398 4.744708 35 H 5.063377 5.866715 3.314892 10.914406 6.005884 36 H 7.351166 8.954546 3.340556 7.705689 8.582062 37 H 7.624984 9.511947 4.075903 5.620153 8.858124 38 H 8.841539 10.899570 5.825722 3.483165 10.018521 39 H 7.088702 9.347356 4.861796 3.484090 8.221036 40 H 5.505062 7.690732 2.492032 5.631990 6.768378 41 H 3.954403 4.918968 4.919419 10.749334 4.542443 42 H 6.461645 5.754127 8.247092 14.916451 6.338495 43 H 6.035238 5.191584 7.413516 14.629784 6.057071 44 H 3.283772 3.899714 3.763614 10.633711 4.107086 45 H 2.618480 4.195364 2.695688 8.930849 3.814518 46 H 5.622648 7.074759 2.924633 9.531962 6.711150 47 H 6.651934 7.841406 3.442852 10.486372 7.718216 48 H 5.879847 6.795544 4.132810 11.228165 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326015 19 C 10.730340 8.835922 8.881150 8.881423 9.192131 20 C 7.544415 5.242676 5.249809 4.912714 5.438194 21 C 8.531362 6.309998 6.508871 6.131034 6.725130 22 C 9.485454 7.381139 7.567840 7.321310 7.829419 23 C 9.563966 7.548598 7.585016 7.508316 7.869329 24 C 8.698302 6.686730 6.541367 6.558238 6.809069 25 C 7.652509 5.486565 5.287177 5.200073 5.508872 26 C 3.289675 2.527683 1.516853 2.516192 3.004265 27 C 4.022773 3.635859 2.525835 3.555051 3.567980 28 C 4.603278 4.771020 3.793505 4.696191 4.572095 29 C 4.614920 5.106160 4.334264 5.072576 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266208 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635838 7.563610 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704740 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584714 5.821973 4.936892 5.688608 37 H 8.707640 6.489542 6.815498 6.306820 7.009122 38 H 10.311788 8.253930 8.534809 8.253649 8.805286 39 H 9.001664 7.130941 6.869966 7.025350 7.144867 40 H 7.109988 4.979821 4.552370 4.566400 4.737601 41 H 4.531355 3.894746 2.722406 3.780366 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037384 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183693 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071577 8.466911 7.874890 11.877214 8.739279 29 C 6.522924 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714701 32 H 7.059238 8.501420 7.732765 10.104722 8.038732 33 H 5.474123 7.182607 7.017601 11.440364 8.010746 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102640 6.268698 9.801419 6.920523 42 H 7.580117 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684663 8.601619 13.555055 9.808999 44 H 3.044606 4.662546 4.599588 9.535377 5.744002 45 H 2.631776 3.929863 3.455210 7.854306 4.314529 46 H 2.745160 4.782389 4.140480 8.473143 5.014409 47 H 2.699092 4.526499 4.395809 9.382250 5.560885 48 H 3.427878 5.713613 5.374976 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618988 9.369389 8.139043 7.046759 28 C 10.083643 11.000473 10.732936 9.484247 8.412851 29 C 10.820405 11.833987 11.694232 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923648 10.050474 10.126484 9.084961 7.825987 32 H 8.966056 9.529738 9.243977 8.345851 7.705025 33 H 8.978188 10.028521 10.214698 9.380346 8.252595 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087105 8.705375 7.418609 6.423749 42 H 11.894965 12.899886 12.734366 11.525825 10.396850 43 H 10.990512 12.148161 12.253518 11.212316 9.951651 44 H 6.707965 7.877695 8.206619 7.445474 6.197646 45 H 5.310507 6.356009 6.568110 5.796639 4.630872 46 H 6.362731 7.338470 7.212647 6.061756 4.842047 47 H 6.749220 7.894682 8.044765 7.085176 5.784596 48 H 7.780701 8.868335 8.852765 7.736752 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138605 5.137609 5.712815 6.259544 6.255119 33 H 3.393941 4.307559 4.737212 4.448568 3.558038 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113533 37 H 8.326262 9.154263 10.513620 11.135771 10.472804 38 H 10.034503 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172768 9.469656 10.584645 10.536091 40 H 5.845611 6.097647 7.445853 8.444692 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717549 0.000000 33 H 2.932061 4.152755 0.000000 34 H 4.416203 5.388318 5.246280 0.000000 35 H 2.804265 7.004575 4.399250 3.488745 0.000000 36 H 7.763671 9.348849 8.016667 5.250536 5.199776 37 H 9.098729 9.414926 9.050775 5.696815 6.828832 38 H 10.984095 10.351099 10.832907 7.057646 8.936629 39 H 9.377310 8.350063 9.752816 4.963896 8.038060 40 H 7.067236 7.169695 7.724653 2.690977 5.585012 41 H 3.358322 5.064619 5.006847 3.154354 4.414025 42 H 3.376736 6.943117 5.222337 6.904331 5.947167 43 H 2.129381 6.933832 3.785098 6.532442 4.530476 44 H 2.971969 5.153379 2.541279 3.533719 2.451191 45 H 4.130997 4.682293 3.705185 2.395449 3.255571 46 H 4.353284 7.438490 6.391997 2.552900 3.054031 47 H 4.500953 8.579678 6.691649 3.837274 2.508571 48 H 3.199575 7.595245 5.774958 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844811 10.138262 7.348363 5.422638 42 H 10.993724 12.213775 13.900967 11.566658 9.466212 43 H 9.610344 11.099118 13.062652 11.485659 9.182390 44 H 5.522559 6.719481 8.685138 7.983058 5.777130 45 H 4.826484 5.503174 7.206608 6.318416 4.272174 46 H 5.800007 6.802142 8.358522 6.287360 3.970873 47 H 5.429671 6.936613 8.818338 7.499810 5.133149 48 H 6.718201 8.072402 9.857021 7.990541 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436927 6.187935 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906410 48 H 3.315796 5.104010 4.705297 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498702570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100181510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000023 -0.000014 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005704 0.000002229 2 9 0.000002928 0.000004241 0.000002036 3 9 -0.000002773 -0.000002429 -0.000001251 4 8 -0.000001017 -0.000001342 -0.000000656 5 7 0.000004440 -0.000001360 0.000000449 6 7 0.000004518 -0.000003782 -0.000001088 7 7 0.000007613 -0.000003063 -0.000000130 8 7 -0.000001412 0.000001232 0.000000310 9 7 -0.000003568 -0.000007507 -0.000003295 10 6 0.000006244 -0.000004434 -0.000001123 11 6 0.000006628 -0.000001184 0.000000096 12 6 0.000003182 0.000000748 0.000000655 13 6 0.000000212 0.000000882 0.000000367 14 6 -0.000001100 0.000003189 0.000001049 15 6 -0.000004066 0.000003339 0.000000768 16 6 -0.000001002 0.000003247 0.000001090 17 6 -0.000000180 0.000004065 0.000001566 18 6 -0.000001167 0.000001699 0.000000548 19 6 -0.000003359 -0.000005853 -0.000002738 20 6 -0.000001645 -0.000000224 -0.000000310 21 6 -0.000000838 -0.000000042 -0.000000089 22 6 -0.000001368 -0.000001879 -0.000000868 23 6 -0.000002650 -0.000003996 -0.000001831 24 6 -0.000003454 -0.000004230 -0.000002050 25 6 -0.000002924 -0.000002366 -0.000001269 26 6 0.000000061 0.000000892 0.000000319 27 6 -0.000001346 -0.000000837 -0.000000429 28 6 -0.000001321 -0.000000717 -0.000000611 29 6 -0.000000115 0.000001015 0.000000452 30 6 0.000001350 0.000002716 0.000001309 31 6 0.000001550 0.000002570 0.000001147 32 1 0.000006570 -0.000006737 -0.000001761 33 1 0.000006859 0.000000895 0.000001156 34 1 -0.000001332 -0.000001203 -0.000000620 35 1 -0.000000095 0.000004768 0.000001828 36 1 0.000000130 0.000004860 0.000001880 37 1 0.000000162 0.000001585 0.000000623 38 1 -0.000000779 -0.000001698 -0.000000784 39 1 -0.000004446 -0.000005866 -0.000002804 40 1 -0.000003532 -0.000002538 -0.000001410 41 1 -0.000002276 -0.000002298 -0.000001126 42 1 -0.000000180 0.000001047 0.000000379 43 1 0.000002427 0.000004166 0.000001895 44 1 0.000004168 0.000002342 0.000001434 45 1 0.000003119 0.000000033 0.000000386 46 1 -0.000005078 0.000001779 0.000000064 47 1 -0.000005012 0.000005067 0.000001353 48 1 -0.000004253 0.000003510 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007613 RMS 0.000002804 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 0.000000052 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.27D-11 DEPred=-2.58D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.82363785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 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 0.000034 0.000004 NO Predicted change in Energy=-2.252268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103223 6.706999 2 9 0 -1.697906 11.030886 3.033306 3 9 0 2.321189 9.169572 -0.074192 4 8 0 1.177294 8.315302 4.492415 5 7 0 1.079628 11.286696 4.980750 6 7 0 2.365459 11.070335 5.325378 7 7 0 2.158508 13.025114 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577079 4.015013 12.028550 10 6 0 2.968284 12.140122 4.843983 11 6 0 0.977188 12.448409 4.315606 12 6 0 0.046906 10.313821 5.240871 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262540 7.089612 3.487110 16 6 0 -1.427919 7.895404 5.824344 17 6 0 -2.170523 7.374880 8.072314 18 6 0 -0.877207 7.027844 7.795481 19 6 0 2.820743 4.525150 11.313038 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209387 6.270673 10.078580 22 6 0 0.686353 5.659768 10.934053 23 6 0 1.889813 5.153191 10.432535 24 6 0 2.181385 5.264872 9.070365 25 6 0 1.275717 5.875519 8.223207 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995047 28 6 0 1.317746 9.627873 0.693663 29 6 0 0.424140 10.533343 0.153395 30 6 0 -0.604219 11.000347 0.960183 31 6 0 -0.697886 10.542416 2.259047 32 1 0 4.028989 12.289469 4.960079 33 1 0 0.037394 12.824333 3.946930 34 1 0 0.991750 7.854000 5.328315 35 1 0 -2.085140 8.975117 4.125329 36 1 0 -2.727347 7.232262 8.982048 37 1 0 -1.127609 6.672413 10.482504 38 1 0 0.464461 5.577832 11.987985 39 1 0 3.110703 4.872371 8.683957 40 1 0 1.494923 5.956753 7.169170 41 1 0 1.937662 8.464639 2.381742 42 1 0 0.534641 10.864770 -0.868141 43 1 0 -1.328742 11.713577 0.596319 44 1 0 -0.907562 10.831539 5.209469 45 1 0 0.199141 9.921070 6.243318 46 1 0 -0.412136 6.452177 3.721682 47 1 0 -2.178083 6.518170 3.627626 48 1 0 -1.197703 7.387437 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382608 3.401864 5.619264 3.012837 0.000000 6 N 6.202011 4.665414 5.724527 3.113803 1.348681 7 N 7.487689 4.498648 5.767302 4.819110 2.185702 8 N 2.551100 5.225486 7.390682 2.793616 4.523584 9 N 9.328367 12.568308 13.214503 9.002488 10.430058 10 C 7.364408 5.126626 5.781985 4.237982 2.077032 11 C 6.296987 3.287825 5.641581 4.141724 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301197 17 C 1.711866 6.243505 9.474279 4.990787 5.951769 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458480 12.308096 7.974151 9.425914 20 C 3.975438 7.546973 9.488399 4.770951 6.242649 21 C 4.688189 8.631988 10.857542 6.108080 7.267043 22 C 6.059616 9.846594 11.669313 6.984811 8.201146 23 C 6.749029 10.107800 11.256497 6.766953 8.246104 24 C 6.283988 9.205537 9.944302 5.592044 7.362145 25 C 4.971898 7.896538 8.988360 4.458815 6.311323 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929560 30 C 6.833866 2.344125 3.602732 4.781205 4.368330 31 C 5.531242 1.355772 4.055061 3.669369 3.334843 32 H 8.283907 6.172018 6.163945 4.913743 3.115238 33 H 6.208892 2.657523 5.894270 4.682764 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132799 10.547813 6.047810 6.851414 37 H 4.410464 8.649397 11.383050 6.625166 7.512176 38 H 6.753030 10.705041 12.721798 8.011582 9.059299 39 H 7.106786 9.642608 9.787463 5.758547 7.680010 40 H 4.915182 7.283293 7.966882 3.581712 5.776672 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889360 43 H 7.269941 2.557587 4.499282 5.745263 5.020529 44 H 3.696813 2.323805 6.411244 3.345481 2.051440 45 H 3.624952 3.890328 6.706621 2.569228 2.057734 46 H 4.223791 4.805377 5.409618 2.567402 5.213750 47 H 3.538338 4.576942 6.401315 3.903345 5.931481 48 H 4.648443 3.724836 4.678731 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688094 0.000000 9 N 9.807044 12.012291 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863058 0.000000 11 C 2.201369 1.318663 5.760559 11.720542 2.082952 12 C 2.440317 3.587320 3.289170 9.910081 3.468047 13 C 3.198291 4.419693 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691025 6.889049 3.133078 10.287432 6.726710 16 C 4.971807 6.463477 1.301537 8.865643 6.189130 17 C 6.463527 8.097461 2.300814 7.744381 7.716022 18 C 5.740909 7.617431 1.376349 6.843734 7.045178 19 C 8.882501 11.095715 6.465055 1.159414 9.992910 20 C 6.220555 8.289058 2.455743 5.377781 7.515886 21 C 7.229075 9.254620 3.729607 4.819514 8.482278 22 C 7.971880 10.079863 4.867800 3.501348 9.181021 23 C 7.830830 10.036750 5.070825 2.586422 9.011782 24 C 6.911022 9.155714 4.228668 3.501566 8.108673 25 C 6.047401 8.245426 2.849236 4.820621 7.316364 26 C 3.621270 4.165706 4.409947 11.310340 4.258546 27 C 4.000683 4.543390 5.167413 11.524345 4.469969 28 C 4.962981 4.962431 6.510102 12.848675 5.124532 29 C 5.550359 5.068330 7.178615 13.908593 5.572794 30 C 5.280039 4.722886 6.658384 13.739975 5.398683 31 C 4.366368 4.258662 5.336321 12.503020 4.761866 32 H 2.094531 2.144697 6.883056 10.891929 1.077440 33 H 3.224362 2.147002 6.088924 12.467801 3.140536 34 H 3.497413 5.417402 1.961282 8.143396 4.744693 35 H 5.063387 5.866729 3.314893 10.914407 6.005899 36 H 7.351103 8.954527 3.340556 7.705690 8.582009 37 H 7.624906 9.511915 4.075902 5.620154 8.858052 38 H 8.841477 10.899549 5.825720 3.483166 10.018460 39 H 7.088738 9.347389 4.861795 3.484089 8.221064 40 H 5.505100 7.690763 2.492031 5.631990 6.768407 41 H 3.954448 4.918941 4.919411 10.749315 4.542466 42 H 6.461720 5.754154 8.247089 14.916442 6.338573 43 H 6.035302 5.191634 7.413519 14.629794 6.057147 44 H 3.283768 3.899720 3.763647 10.633763 4.107086 45 H 2.618465 4.195366 2.695704 8.930895 3.814510 46 H 5.622656 7.074742 2.924619 9.531928 6.711149 47 H 6.651943 7.841406 3.442835 10.486334 7.718223 48 H 5.879876 6.795544 4.132801 11.228139 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644506 4.772223 3.903889 4.682938 18 C 6.703047 4.263527 4.238386 3.656512 4.326009 19 C 10.730368 8.835956 8.881157 8.881418 9.192106 20 C 7.544430 5.242695 5.249812 4.912711 5.438181 21 C 8.531369 6.310005 6.508868 6.131032 6.725122 22 C 9.485466 7.381154 7.567839 7.321307 7.829406 23 C 9.563991 7.548629 7.585022 7.508312 7.869306 24 C 8.698335 6.686772 6.541380 6.558234 6.809040 25 C 7.652538 5.486605 5.287189 5.200070 5.508845 26 C 3.289654 2.527684 1.516853 2.516191 3.004262 27 C 4.022736 3.635860 2.525835 3.555049 3.567976 28 C 4.603246 4.771023 3.793505 4.696189 4.572088 29 C 4.614904 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118973 6.635846 7.563625 33 H 1.077243 2.824365 3.702390 4.709082 5.898159 34 H 4.704719 2.636493 1.919519 2.479499 3.009343 35 H 4.634416 2.753576 2.157479 1.089607 2.153863 36 H 7.918804 5.584702 5.821965 4.936893 5.688616 37 H 8.707636 6.489534 6.815488 6.306818 7.009122 38 H 10.311795 8.253938 8.534805 8.253647 8.805276 39 H 9.001707 7.130994 6.869985 7.025346 7.144832 40 H 7.110026 4.979873 4.552391 4.566395 4.737566 41 H 4.531310 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153166 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846462 4.213115 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363071 28 C 6.071574 8.466906 7.874883 11.877202 8.739271 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059221 8.501361 7.732720 10.104682 8.038686 33 H 5.474135 7.182634 7.017629 11.440412 8.010781 34 H 2.470335 4.214149 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102632 6.268687 9.801401 6.920510 42 H 7.580114 9.971409 9.579857 13.921142 10.586345 43 H 6.474606 8.684664 8.601622 13.555065 9.809004 44 H 3.044623 4.662558 4.599617 9.535427 5.744040 45 H 2.631764 3.929837 3.455212 7.854351 4.314550 46 H 2.745160 4.782395 4.140473 8.473112 5.014392 47 H 2.699091 4.526507 4.395800 9.382215 5.560865 48 H 3.427878 5.713618 5.374971 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618975 9.369380 8.139038 7.046756 28 C 10.083630 11.000459 10.732925 9.484239 8.412845 29 C 10.820398 11.833980 11.694227 10.505097 9.356408 30 C 10.279634 11.387074 11.407668 10.316507 9.085678 31 C 8.923649 10.050477 10.126492 9.084972 7.825997 32 H 8.965980 9.529665 9.243934 8.345841 7.705015 33 H 8.978223 10.028560 10.214742 9.380391 8.252635 34 H 5.149240 6.027621 5.844138 4.703377 3.517872 35 H 6.802476 8.064208 8.377842 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705358 7.418598 6.423739 42 H 11.894958 12.899878 12.734360 11.525820 10.396847 43 H 10.990516 12.148167 12.253526 11.212325 9.951660 44 H 6.707995 7.877731 8.206666 7.445529 6.197698 45 H 5.310511 6.356026 6.568149 5.796695 4.630924 46 H 6.362720 7.338452 7.212619 6.061720 4.842014 47 H 6.749209 7.894664 8.044733 7.085134 5.784557 48 H 7.780693 8.868322 8.852743 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138654 5.137669 5.712901 6.259642 6.255208 33 H 3.393885 4.307484 4.737130 4.448496 3.557985 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256589 9.528854 9.938517 9.113532 37 H 8.326252 9.154247 10.513605 11.135762 10.472800 38 H 10.034497 10.646433 12.028825 12.830286 12.335241 39 H 8.101030 8.172767 9.469651 10.584645 10.536101 40 H 5.845622 6.097649 7.445851 8.444693 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485249 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717615 0.000000 33 H 2.932019 4.152755 0.000000 34 H 4.416203 5.388302 5.246258 0.000000 35 H 2.804265 7.004592 4.399254 3.488744 0.000000 36 H 7.763669 9.348778 8.016699 5.250524 5.199779 37 H 9.098726 9.414828 9.050805 5.696796 6.828835 38 H 10.984096 10.351009 10.832946 7.057633 8.936631 39 H 9.377325 8.350081 9.752863 4.963910 8.038060 40 H 7.067249 7.169718 7.724692 2.690999 5.585010 41 H 3.358322 5.064662 5.006772 3.154350 4.414026 42 H 3.376736 6.943226 5.222265 6.904329 5.947166 43 H 2.129381 6.933926 3.785063 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451194 45 H 4.130997 4.682281 3.705198 2.395461 3.255556 46 H 4.353276 7.438494 6.391963 2.552895 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199567 7.595279 5.774920 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844790 10.138239 7.348355 5.422636 42 H 10.993721 12.213765 13.900958 11.566655 9.466210 43 H 9.610345 11.099118 13.062656 11.485671 9.182400 44 H 5.522568 6.719497 8.685169 7.983120 5.777188 45 H 4.826454 5.503156 7.206616 6.318487 4.272243 46 H 5.800016 6.802140 8.358508 6.287316 3.970830 47 H 5.429683 6.936615 8.818326 7.499759 5.133098 48 H 6.718208 8.072401 9.857011 7.990508 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371498 6.436913 6.187923 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705285 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494690771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096169824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000023 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 456. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000110 0.000005699 0.000002200 2 9 0.000002887 0.000004357 0.000001987 3 9 -0.000002732 -0.000002435 -0.000001304 4 8 -0.000001142 -0.000001325 -0.000000630 5 7 0.000005122 -0.000001079 -0.000000273 6 7 0.000004694 -0.000003722 -0.000000689 7 7 0.000007190 -0.000003131 -0.000000441 8 7 -0.000001514 0.000001308 0.000000288 9 7 -0.000003719 -0.000007428 -0.000003356 10 6 0.000006259 -0.000005020 -0.000001000 11 6 0.000006214 -0.000000709 0.000000724 12 6 0.000003134 0.000000426 0.000000556 13 6 0.000000304 0.000000674 0.000000266 14 6 -0.000001182 0.000003177 0.000001139 15 6 -0.000004049 0.000003452 0.000000868 16 6 -0.000000813 0.000003114 0.000001134 17 6 -0.000000353 0.000004026 0.000001498 18 6 -0.000001027 0.000001738 0.000000520 19 6 -0.000003095 -0.000005949 -0.000002631 20 6 -0.000001618 -0.000000254 -0.000000260 21 6 -0.000000898 -0.000000023 -0.000000132 22 6 -0.000001385 -0.000001887 -0.000000931 23 6 -0.000002698 -0.000003991 -0.000001896 24 6 -0.000003442 -0.000004221 -0.000002025 25 6 -0.000002903 -0.000002363 -0.000001261 26 6 0.000000252 0.000000830 0.000000354 27 6 -0.000001236 -0.000000876 -0.000000514 28 6 -0.000001379 -0.000000802 -0.000000284 29 6 -0.000000045 0.000001052 0.000000312 30 6 0.000001359 0.000002784 0.000001162 31 6 0.000001365 0.000002657 0.000001248 32 1 0.000006661 -0.000006698 -0.000001817 33 1 0.000006902 0.000000874 0.000001212 34 1 -0.000001323 -0.000001173 -0.000000614 35 1 -0.000000137 0.000004770 0.000001832 36 1 0.000000121 0.000004876 0.000001918 37 1 0.000000163 0.000001567 0.000000632 38 1 -0.000000796 -0.000001709 -0.000000725 39 1 -0.000004453 -0.000005840 -0.000002799 40 1 -0.000003517 -0.000002516 -0.000001405 41 1 -0.000002342 -0.000002241 -0.000001194 42 1 -0.000000197 0.000001059 0.000000373 43 1 0.000002424 0.000004167 0.000001909 44 1 0.000004013 0.000002355 0.000001378 45 1 0.000003164 0.000000113 0.000000439 46 1 -0.000005066 0.000001763 0.000000071 47 1 -0.000005020 0.000005044 0.000001335 48 1 -0.000004257 0.000003509 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000055 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -4.91D-11 DEPred=-2.25D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.34056187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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=-2.581699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706984 2 9 0 -1.697884 11.030901 3.033332 3 9 0 2.321176 9.169578 -0.074205 4 8 0 1.177292 8.315269 4.492397 5 7 0 1.079646 11.286677 4.980742 6 7 0 2.365492 11.070301 5.325300 7 7 0 2.158493 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015061 12.028582 10 6 0 2.968297 12.140102 4.843912 11 6 0 0.977175 12.448416 4.315647 12 6 0 0.046932 10.313797 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319282 4.395899 15 6 0 -1.262557 7.089614 3.487101 16 6 0 -1.427921 7.895395 5.824339 17 6 0 -2.170536 7.374850 8.072301 18 6 0 -0.877214 7.027832 7.795477 19 6 0 2.820743 4.525187 11.313063 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209410 6.270652 10.078578 22 6 0 0.686332 5.659760 10.934058 23 6 0 1.889811 5.153214 10.432552 24 6 0 2.181400 5.264914 9.070387 25 6 0 1.275730 5.875549 8.223222 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627882 0.693660 29 6 0 0.424144 10.533368 0.153406 30 6 0 -0.604207 11.000374 0.960203 31 6 0 -0.697874 10.542429 2.259063 32 1 0 4.029008 12.289441 4.959959 33 1 0 0.037365 12.824356 3.947030 34 1 0 0.991751 7.853973 5.328301 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727365 7.232224 8.982031 37 1 0 -1.127646 6.672368 10.482492 38 1 0 0.464427 5.577809 11.987986 39 1 0 3.110731 4.872438 8.683988 40 1 0 1.494949 5.956798 7.169189 41 1 0 1.937652 8.464620 2.381721 42 1 0 0.534644 10.864806 -0.868127 43 1 0 -1.328723 11.713617 0.596352 44 1 0 -0.907538 10.831513 5.209499 45 1 0 0.199187 9.921037 6.243319 46 1 0 -0.412161 6.452166 3.721668 47 1 0 -2.178107 6.518182 3.627614 48 1 0 -1.197718 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382634 3.401838 5.619253 3.012853 0.000000 6 N 6.202061 4.665372 5.724453 3.113800 1.348681 7 N 7.487705 4.498604 5.767312 4.819144 2.185702 8 N 2.551100 5.225476 7.390692 2.793617 4.523578 9 N 9.328367 12.568285 13.214530 9.002491 10.430035 10 C 7.364448 5.126576 5.781925 4.237996 2.077032 11 C 6.296992 3.287799 5.641623 4.141762 1.342568 12 C 3.966859 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752962 3.991135 5.463725 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243502 9.474286 4.990797 5.951790 18 C 2.538383 6.275037 8.760632 4.097417 5.467156 19 C 8.171579 11.458458 12.308120 7.974154 9.425893 20 C 3.975438 7.546958 9.488414 4.770956 6.242645 21 C 4.688188 8.631976 10.857561 6.108094 7.267055 22 C 6.059614 9.846579 11.669335 6.984823 8.201150 23 C 6.749029 10.107780 11.256518 6.766957 8.246088 24 C 6.283989 9.205514 9.944320 5.592038 7.362112 25 C 4.971899 7.896518 8.988375 4.458808 6.311294 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661733 28 C 7.503067 4.066513 1.344076 4.021578 4.602974 29 C 7.740953 3.611719 2.347437 4.930927 4.929537 30 C 6.833868 2.344126 3.602732 4.781205 4.368302 31 C 5.531246 1.355772 4.055061 3.669369 3.334819 32 H 8.283957 6.171962 6.163850 4.913750 3.115238 33 H 6.208875 2.657520 5.894364 4.682812 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132797 10.547821 6.047821 6.851440 37 H 4.410461 8.649391 11.383070 6.625187 7.512206 38 H 6.753028 10.705028 12.721823 8.011598 9.059312 39 H 7.106788 9.642581 9.787480 5.758533 7.679961 40 H 4.915186 7.283270 7.966892 3.581690 5.776624 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889336 43 H 7.269944 2.557587 4.499282 5.745264 5.020498 44 H 3.696818 2.323813 6.411252 3.345480 2.051439 45 H 3.624999 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409632 2.567399 5.213756 47 H 3.538314 4.576944 6.401321 3.903342 5.931480 48 H 4.648429 3.724844 4.678735 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850263 6.688093 0.000000 9 N 9.807056 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152138 10.863074 0.000000 11 C 2.201369 1.318663 5.760548 11.720510 2.082952 12 C 2.440317 3.587320 3.289151 9.910042 3.468047 13 C 3.198274 4.419701 2.953873 9.960629 4.224013 14 C 4.643560 5.818264 2.463259 10.008176 5.715086 15 C 5.691009 6.889053 3.133091 10.287461 6.726700 16 C 4.971826 6.463479 1.301537 8.865644 6.189144 17 C 6.463585 8.097478 2.300814 7.744381 7.716069 18 C 5.740947 7.617439 1.376349 6.843735 7.045211 19 C 8.882515 11.095707 6.465057 1.159414 9.992928 20 C 6.220588 8.289062 2.455744 5.377781 7.515916 21 C 7.229135 9.254638 3.729608 4.819514 8.482334 22 C 7.971932 10.079876 4.867801 3.501348 9.181071 23 C 7.830850 10.036746 5.070826 2.586422 9.011805 24 C 6.911012 9.155694 4.228669 3.501567 8.108668 25 C 6.047394 8.245408 2.849237 4.820622 7.316361 26 C 3.621221 4.165704 4.409946 11.310338 4.258507 27 C 4.000622 4.543401 5.167418 11.524357 4.469926 28 C 4.962907 4.962430 6.510107 12.848690 5.124469 29 C 5.550281 5.068305 7.178618 13.908600 5.572716 30 C 5.279969 4.722846 6.658383 13.739970 5.398607 31 C 4.366311 4.258631 5.336317 12.503010 4.761808 32 H 2.094531 2.144697 6.883077 10.891971 1.077440 33 H 3.224363 2.147002 6.088902 12.467748 3.140536 34 H 3.497419 5.417427 1.961285 8.143398 4.744710 35 H 5.063376 5.866713 3.314892 10.914406 6.005883 36 H 7.351171 8.954547 3.340556 7.705689 8.582066 37 H 7.624989 9.511949 4.075903 5.620153 8.858129 38 H 8.841544 10.899571 5.825722 3.483165 10.018525 39 H 7.088700 9.347354 4.861796 3.484090 8.221034 40 H 5.505060 7.690730 2.492032 5.631990 6.768376 41 H 3.954399 4.918970 4.919419 10.749336 4.542442 42 H 6.461638 5.754125 8.247093 14.916451 6.338489 43 H 6.035233 5.191580 7.413516 14.629783 6.057065 44 H 3.283772 3.899713 3.763611 10.633706 4.107086 45 H 2.618481 4.195364 2.695687 8.930845 3.814519 46 H 5.622647 7.074761 2.924634 9.531964 6.711151 47 H 6.651934 7.841406 3.442854 10.486375 7.718215 48 H 5.879845 6.795544 4.132811 11.228167 6.761065 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703037 4.263518 4.238387 3.656513 4.326015 19 C 10.730337 8.835919 8.881149 8.881423 9.192133 20 C 7.544414 5.242674 5.249809 4.912714 5.438196 21 C 8.531361 6.309997 6.508872 6.131034 6.725131 22 C 9.485452 7.381137 7.567840 7.321310 7.829420 23 C 9.563964 7.548596 7.585015 7.508316 7.869330 24 C 8.698299 6.686726 6.541366 6.558238 6.809072 25 C 7.652506 5.486562 5.287176 5.200074 5.508874 26 C 3.289677 2.527683 1.516853 2.516192 3.004265 27 C 4.022776 3.635859 2.525835 3.555051 3.567980 28 C 4.603280 4.771020 3.793505 4.696191 4.572096 29 C 4.614921 5.106160 4.334264 5.072576 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702422 4.709090 5.898186 34 H 4.704741 2.636486 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584715 5.821973 4.936892 5.688608 37 H 8.707640 6.489542 6.815498 6.306820 7.009122 38 H 10.311786 8.253929 8.534809 8.253649 8.805287 39 H 9.001661 7.130937 6.869965 7.025350 7.144869 40 H 7.109986 4.979817 4.552369 4.566400 4.737603 41 H 4.531358 3.894746 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037385 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213121 46 H 6.183694 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828120 7.187916 6.530281 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877215 8.739280 29 C 6.522924 8.911650 8.507853 12.898833 9.517896 30 C 5.829170 8.135094 7.910536 12.682273 9.047104 31 C 4.500106 6.782037 6.560215 11.426407 7.714700 32 H 7.059240 8.501425 7.732768 10.104725 8.038736 33 H 5.474122 7.182604 7.017598 11.440360 8.010743 34 H 2.470340 4.214161 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268699 9.801421 6.920524 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601618 13.555054 9.808998 44 H 3.044605 4.662544 4.599586 9.535372 5.743999 45 H 2.631777 3.929865 3.455210 7.854303 4.314527 46 H 2.745160 4.782388 4.140481 8.473146 5.014411 47 H 2.699092 4.526498 4.395810 9.382253 5.560886 48 H 3.427878 5.713613 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999570 7.885035 6.674437 27 C 8.706657 9.618989 9.369390 8.139044 7.046760 28 C 10.083644 11.000474 10.732937 9.484248 8.412852 29 C 10.820405 11.833987 11.694233 10.505099 9.356410 30 C 10.279634 11.387073 11.407664 10.316501 9.085671 31 C 8.923647 10.050473 10.126483 9.084961 7.825986 32 H 8.966061 9.529743 9.243980 8.345852 7.705026 33 H 8.978185 10.028517 10.214694 9.380343 8.252592 34 H 5.149254 6.027632 5.844141 4.703370 3.517864 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286433 9.087106 8.705377 7.418611 6.423750 42 H 11.894966 12.899887 12.734367 11.525826 10.396851 43 H 10.990511 12.148160 12.253517 11.212315 9.951651 44 H 6.707962 7.877691 8.206614 7.445469 6.197641 45 H 5.310506 6.356007 6.568107 5.796634 4.630868 46 H 6.362732 7.338471 7.212650 6.061759 4.842050 47 H 6.749221 7.894683 8.044767 7.085179 5.784599 48 H 7.780702 8.868336 8.852766 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138601 5.137604 5.712808 6.259536 6.255112 33 H 3.393945 4.307565 4.737218 4.448574 3.558041 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154264 10.513621 11.135771 10.472803 38 H 10.034504 10.646449 12.028842 12.830295 12.335241 39 H 8.101019 8.172769 9.469657 10.584645 10.536091 40 H 5.845610 6.097647 7.445854 8.444693 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176235 5.237017 4.263454 45 H 3.443755 4.433333 5.668846 6.124752 5.451763 46 H 3.360048 3.611735 4.716627 5.485263 5.324356 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717543 0.000000 33 H 2.932064 4.152755 0.000000 34 H 4.416203 5.388319 5.246282 0.000000 35 H 2.804265 7.004574 4.399249 3.488746 0.000000 36 H 7.763671 9.348854 8.016664 5.250537 5.199776 37 H 9.098728 9.414933 9.050772 5.696816 6.828832 38 H 10.984094 10.351106 10.832903 7.057648 8.936629 39 H 9.377309 8.350063 9.752813 4.963896 8.038060 40 H 7.067235 7.169694 7.724650 2.690975 5.585012 41 H 3.358322 5.064616 5.006853 3.154355 4.414025 42 H 3.376736 6.943109 5.222343 6.904331 5.947166 43 H 2.129381 6.933825 3.785100 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255572 46 H 4.353285 7.438489 6.392000 2.552901 3.054031 47 H 4.500954 8.579677 6.691650 3.837275 2.508571 48 H 3.199576 7.595242 5.774960 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138264 7.348364 5.422638 42 H 10.993724 12.213775 13.900968 11.566659 9.466212 43 H 9.610343 11.099117 13.062651 11.485658 9.182390 44 H 5.522558 6.719478 8.685135 7.983053 5.777125 45 H 4.826487 5.503175 7.206607 6.318411 4.272169 46 H 5.800006 6.802143 8.358523 6.287363 3.970876 47 H 5.429671 6.936613 8.818339 7.499814 5.133152 48 H 6.718201 8.072402 9.857022 7.990544 5.625149 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715574 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371506 6.436929 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074747 4.766711 4.906411 48 H 3.315796 5.104010 4.705298 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499281909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100760833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000025 -0.000013 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005706 0.000002231 2 9 0.000002921 0.000004240 0.000002039 3 9 -0.000002782 -0.000002426 -0.000001241 4 8 -0.000001008 -0.000001359 -0.000000665 5 7 0.000004395 -0.000001491 0.000000491 6 7 0.000004468 -0.000003714 -0.000001097 7 7 0.000007717 -0.000003013 -0.000000140 8 7 -0.000001400 0.000001241 0.000000327 9 7 -0.000003559 -0.000007514 -0.000003288 10 6 0.000006245 -0.000004422 -0.000001143 11 6 0.000006665 -0.000001221 0.000000119 12 6 0.000003191 0.000000765 0.000000661 13 6 0.000000201 0.000000890 0.000000395 14 6 -0.000001090 0.000003193 0.000001046 15 6 -0.000004071 0.000003335 0.000000762 16 6 -0.000001006 0.000003243 0.000001097 17 6 -0.000000163 0.000004068 0.000001567 18 6 -0.000001179 0.000001683 0.000000549 19 6 -0.000003364 -0.000005849 -0.000002741 20 6 -0.000001644 -0.000000224 -0.000000327 21 6 -0.000000837 -0.000000042 -0.000000089 22 6 -0.000001373 -0.000001877 -0.000000857 23 6 -0.000002651 -0.000003998 -0.000001822 24 6 -0.000003453 -0.000004227 -0.000002062 25 6 -0.000002934 -0.000002357 -0.000001275 26 6 0.000000048 0.000000881 0.000000340 27 6 -0.000001333 -0.000000841 -0.000000448 28 6 -0.000001336 -0.000000692 -0.000000640 29 6 -0.000000104 0.000000999 0.000000463 30 6 0.000001362 0.000002707 0.000001305 31 6 0.000001545 0.000002584 0.000001136 32 1 0.000006542 -0.000006734 -0.000001768 33 1 0.000006833 0.000000914 0.000001138 34 1 -0.000001342 -0.000001194 -0.000000631 35 1 -0.000000093 0.000004770 0.000001825 36 1 0.000000133 0.000004861 0.000001874 37 1 0.000000161 0.000001585 0.000000622 38 1 -0.000000776 -0.000001699 -0.000000789 39 1 -0.000004445 -0.000005868 -0.000002805 40 1 -0.000003535 -0.000002539 -0.000001405 41 1 -0.000002265 -0.000002307 -0.000001121 42 1 -0.000000181 0.000001041 0.000000392 43 1 0.000002426 0.000004166 0.000001894 44 1 0.000004165 0.000002349 0.000001437 45 1 0.000003115 0.000000033 0.000000371 46 1 -0.000005074 0.000001778 0.000000065 47 1 -0.000005009 0.000005069 0.000001353 48 1 -0.000004252 0.000003509 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007717 RMS 0.000002804 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 0.000000060 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.41D-11 DEPred=-2.58D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.00162057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Quartic linear search produced a step of -0.86350. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83393 0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64354 0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85427 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91842 0.00000 -0.00000 0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 -0.00000 0.00000 2.15096 A41 2.14633 -0.00000 -0.00000 0.00000 -0.00000 2.14632 A42 1.92942 0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 -0.00000 0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 -0.00000 0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 -0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 -0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 -0.00000 0.00000 2.07460 A74 2.14022 -0.00000 -0.00000 0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 0.00000 2.06262 A76 2.09995 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3.07606 D10 -0.00818 -0.00000 -0.00000 0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07200 -0.00000 -0.00000 0.00000 -0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34734 -0.00000 -0.00003 -0.00001 -0.00004 -1.34738 D15 2.79725 -0.00000 -0.00003 -0.00001 -0.00004 2.79721 D16 0.75028 -0.00000 -0.00004 -0.00001 -0.00004 0.75024 D17 1.70803 -0.00000 -0.00003 -0.00000 -0.00004 1.70799 D18 -0.43056 -0.00000 -0.00004 -0.00001 -0.00004 -0.43060 D19 -2.47753 -0.00000 -0.00004 -0.00001 -0.00004 -2.47757 D20 -0.00287 -0.00000 -0.00000 0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 -0.00000 0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 -0.00000 0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 -0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 -0.00000 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-3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000031 0.000004 NO Predicted change in Energy=-2.560867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706995 2 9 0 -1.697904 11.030892 3.033311 3 9 0 2.321180 9.169573 -0.074198 4 8 0 1.177293 8.315297 4.492409 5 7 0 1.079634 11.286689 4.980753 6 7 0 2.365465 11.070324 5.325378 7 7 0 2.158516 13.025105 4.211850 8 7 0 -0.480523 7.326302 6.511774 9 7 0 3.577082 4.015031 12.028559 10 6 0 2.968291 12.140110 4.843985 11 6 0 0.977195 12.448405 4.315613 12 6 0 0.046909 10.313816 5.240872 13 6 0 0.063475 9.133613 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262542 7.089612 3.487107 16 6 0 -1.427920 7.895401 5.824341 17 6 0 -2.170525 7.374874 8.072311 18 6 0 -0.877209 7.027841 7.795478 19 6 0 2.820746 4.525164 11.313044 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209393 6.270668 10.078578 22 6 0 0.686349 5.659767 10.934053 23 6 0 1.889814 5.153200 10.432539 24 6 0 2.181391 5.264886 9.070370 25 6 0 1.275722 5.875529 8.223210 26 6 0 0.192780 9.629641 2.811918 27 6 0 1.221348 9.171551 1.995042 28 6 0 1.317740 9.627875 0.693660 29 6 0 0.424136 10.533349 0.153395 30 6 0 -0.604220 11.000354 0.960186 31 6 0 -0.697887 10.542420 2.259049 32 1 0 4.028997 12.289454 4.960078 33 1 0 0.037401 12.824332 3.946940 34 1 0 0.991749 7.853995 5.328309 35 1 0 -2.085141 8.975117 4.125328 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127619 6.672400 10.482499 38 1 0 0.464453 5.577827 11.987984 39 1 0 3.110713 4.872394 8.683964 40 1 0 1.494932 5.956768 7.169174 41 1 0 1.937655 8.464635 2.381734 42 1 0 0.534636 10.864778 -0.868141 43 1 0 -1.328742 11.713587 0.596325 44 1 0 -0.907558 10.831536 5.209473 45 1 0 0.199145 9.921061 6.243317 46 1 0 -0.412138 6.452176 3.721677 47 1 0 -2.178085 6.518169 3.627623 48 1 0 -1.197707 7.387438 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647021 4.215469 4.784576 0.000000 5 N 5.382610 3.401864 5.619266 3.012836 0.000000 6 N 6.202013 4.665415 5.724530 3.113802 1.348681 7 N 7.487691 4.498647 5.767304 4.819108 2.185702 8 N 2.551100 5.225486 7.390684 2.793617 4.523580 9 N 9.328367 12.568304 13.214512 9.002490 10.430044 10 C 7.364411 5.126625 5.781987 4.237980 2.077032 11 C 6.296990 3.287825 5.641584 4.141723 1.342568 12 C 3.966838 2.903773 5.893349 2.414962 1.442451 13 C 3.993448 2.856062 4.868962 1.405054 2.493536 14 C 2.844650 3.066406 5.789330 2.437355 3.822664 15 C 3.752976 3.991135 5.463717 2.909594 5.033113 16 C 1.731159 4.206429 7.104367 2.955924 4.301197 17 C 1.711866 6.243505 9.474279 4.990789 5.951769 18 C 2.538383 6.275045 8.760623 4.097412 5.467147 19 C 8.171579 11.458476 12.308103 7.974153 9.425901 20 C 3.975438 7.546971 9.488403 4.770953 6.242642 21 C 4.688188 8.631987 10.857547 6.108084 7.267041 22 C 6.059615 9.846592 11.669319 6.984815 8.201140 23 C 6.749029 10.107797 11.256503 6.766956 8.246093 24 C 6.283988 9.205533 9.944307 5.592043 7.362129 25 C 4.971898 7.896535 8.988364 4.458815 6.311309 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352219 3.613472 2.343372 2.640446 3.661743 28 C 7.503063 4.066513 1.344076 4.021577 4.602991 29 C 7.740950 3.611719 2.347437 4.930927 4.929562 30 C 6.833866 2.344125 3.602732 4.781205 4.368331 31 C 5.531242 1.355772 4.055061 3.669369 3.334844 32 H 8.283910 6.172018 6.163947 4.913741 3.115238 33 H 6.208894 2.657523 5.894274 4.682764 2.125879 34 H 4.138689 4.753307 5.717099 0.972602 3.451363 35 H 2.844896 2.359802 6.090115 3.348670 4.011349 36 H 2.442361 7.132799 10.547814 6.047813 6.851414 37 H 4.410463 8.649398 11.383055 6.625172 7.512179 38 H 6.753029 10.705040 12.721805 8.011587 9.059296 39 H 7.106787 9.642603 9.787468 5.758545 7.679989 40 H 4.915184 7.283289 7.966884 3.581707 5.776652 41 H 6.501267 4.497501 2.583724 2.248422 3.931296 42 H 8.764897 4.498128 2.587625 5.970624 5.889362 43 H 7.269942 2.557587 4.499282 5.745264 5.020530 44 H 3.696816 2.323806 6.411244 3.345481 2.051440 45 H 3.624955 3.890329 6.706621 2.569227 2.057734 46 H 4.223790 4.805380 5.409616 2.567400 5.213748 47 H 3.538335 4.576947 6.401313 3.903343 5.931481 48 H 4.648440 3.724841 4.678729 3.271877 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850245 6.688089 0.000000 9 N 9.807028 12.012273 7.606812 0.000000 10 C 1.318932 1.355930 6.152121 10.863040 0.000000 11 C 2.201369 1.318663 5.760555 11.720526 2.082952 12 C 2.440317 3.587320 3.289167 9.910071 3.468046 13 C 3.198291 4.419692 2.953878 9.960636 4.224020 14 C 4.643567 5.818266 2.463258 10.008173 5.715092 15 C 5.691024 6.889048 3.133079 10.287439 6.726709 16 C 4.971807 6.463476 1.301537 8.865643 6.189130 17 C 6.463528 8.097461 2.300814 7.744381 7.716022 18 C 5.740905 7.617428 1.376349 6.843734 7.045174 19 C 8.882485 11.095698 6.465056 1.159414 9.992893 20 C 6.220548 8.289051 2.455743 5.377781 7.515879 21 C 7.229074 9.254617 3.729607 4.819514 8.482276 22 C 7.971875 10.079857 4.867801 3.501348 9.181016 23 C 7.830817 10.036736 5.070825 2.586422 9.011768 24 C 6.911002 9.155695 4.228668 3.501567 8.108653 25 C 6.047384 8.245409 2.849237 4.820622 7.316346 26 C 3.621272 4.165706 4.409947 11.310341 4.258546 27 C 4.000685 4.543391 5.167414 11.524350 4.469970 28 C 4.962983 4.962433 6.510103 12.848680 5.124534 29 C 5.550361 5.068331 7.178617 13.908596 5.572795 30 C 5.280041 4.722886 6.658385 13.739975 5.398684 31 C 4.366369 4.258661 5.336321 12.503019 4.761866 32 H 2.094531 2.144697 6.883052 10.891911 1.077440 33 H 3.224362 2.147002 6.088920 12.467785 3.140536 34 H 3.497410 5.417399 1.961283 8.143398 4.744690 35 H 5.063389 5.866730 3.314893 10.914407 6.005900 36 H 7.351104 8.954527 3.340556 7.705690 8.582010 37 H 7.624911 9.511919 4.075903 5.620153 8.858058 38 H 8.841476 10.899545 5.825721 3.483165 10.018458 39 H 7.088712 9.347363 4.861795 3.484090 8.221036 40 H 5.505076 7.690742 2.492031 5.631990 6.768384 41 H 3.954451 4.918943 4.919412 10.749322 4.542468 42 H 6.461723 5.754155 8.247090 14.916446 6.338575 43 H 6.035304 5.191634 7.413520 14.629793 6.057147 44 H 3.283768 3.899719 3.763644 10.633751 4.107086 45 H 2.618465 4.195365 2.695699 8.930883 3.814510 46 H 5.622653 7.074740 2.924622 9.531938 6.711146 47 H 6.651942 7.841406 3.442836 10.486342 7.718222 48 H 5.879876 6.795545 4.132802 11.228147 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054192 4.644506 4.772224 3.903888 4.682937 18 C 6.703043 4.263524 4.238387 3.656512 4.326010 19 C 10.730353 8.835946 8.881156 8.881420 9.192113 20 C 7.544423 5.242689 5.249812 4.912712 5.438184 21 C 8.531365 6.310004 6.508870 6.131032 6.725124 22 C 9.485460 7.381150 7.567840 7.321308 7.829409 23 C 9.563978 7.548620 7.585021 7.508313 7.869312 24 C 8.698318 6.686760 6.541377 6.558235 6.809048 25 C 7.652524 5.486593 5.287187 5.200071 5.508852 26 C 3.289655 2.527684 1.516853 2.516191 3.004262 27 C 4.022739 3.635861 2.525835 3.555048 3.567974 28 C 4.603249 4.771023 3.793505 4.696188 4.572088 29 C 4.614907 5.106164 4.334264 5.072573 5.081127 30 C 3.982037 4.384014 3.832055 4.406800 4.702406 31 C 3.266210 3.081922 2.546904 3.134063 3.707944 32 H 3.123155 4.454101 5.118972 6.635845 7.563623 33 H 1.077243 2.824365 3.702390 4.709083 5.898162 34 H 4.704718 2.636492 1.919519 2.479499 3.009341 35 H 4.634419 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584702 5.821966 4.936893 5.688615 37 H 8.707638 6.489537 6.815491 6.306819 7.009121 38 H 10.311791 8.253936 8.534807 8.253647 8.805278 39 H 9.001685 7.130979 6.869981 7.025347 7.144841 40 H 7.110008 4.979858 4.552386 4.566397 4.737575 41 H 4.531313 3.894748 2.722406 3.780363 3.654286 42 H 5.438293 6.153167 5.413616 6.115859 6.037377 43 H 4.437386 5.042181 4.676268 5.095394 5.453637 44 H 2.639231 1.086291 2.183263 2.663874 4.134557 45 H 3.272441 1.087349 2.157229 2.846461 4.213114 46 H 6.183669 4.175038 2.772091 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258218 6.734811 27 C 4.828117 7.187910 6.530275 10.534332 7.363074 28 C 6.071574 8.466906 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507851 12.898829 9.517894 30 C 5.829170 8.135093 7.910538 12.682278 9.047107 31 C 4.500107 6.782036 6.560218 11.426416 7.714705 32 H 7.059220 8.501362 7.732717 10.104665 8.038679 33 H 5.474135 7.182632 7.017625 11.440397 8.010774 34 H 2.470336 4.214152 3.203507 7.088258 3.802758 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718480 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667716 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847955 7.102633 6.268690 9.801408 6.920513 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474607 8.684664 8.601622 13.555064 9.809004 44 H 3.044623 4.662557 4.599613 9.535417 5.744034 45 H 2.631763 3.929837 3.455208 7.854339 4.314543 46 H 2.745161 4.782396 4.140476 8.473121 5.014397 47 H 2.699090 4.526505 4.395800 9.382222 5.560868 48 H 3.427878 5.713617 5.374972 10.150548 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015534 9.053871 8.999573 7.885041 6.674443 27 C 8.706647 9.618980 9.369383 8.139041 7.046757 28 C 10.083634 11.000464 10.732929 9.484242 8.412847 29 C 10.820401 11.833983 11.694230 10.505098 9.356409 30 C 10.279636 11.387075 11.407668 10.316507 9.085677 31 C 8.923650 10.050478 10.126491 9.084971 7.825996 32 H 8.965979 9.529660 9.243920 8.345819 7.704997 33 H 8.978218 10.028553 10.214729 9.380375 8.252622 34 H 5.149245 6.027626 5.844140 4.703377 3.517871 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909836 4.235139 5.267316 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286418 9.087091 8.705364 7.418602 6.423742 42 H 11.894961 12.899881 12.734363 11.525823 10.396849 43 H 10.990516 12.148166 12.253525 11.212324 9.951659 44 H 6.707991 7.877725 8.206657 7.445517 6.197687 45 H 5.310509 6.356021 6.568138 5.796679 4.630909 46 H 6.362723 7.338457 7.212627 6.061730 4.842024 47 H 6.749209 7.894666 8.044739 7.085143 5.784564 48 H 7.780695 8.868326 8.852750 7.736733 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817439 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138653 5.137670 5.712901 6.259643 6.255208 33 H 3.393887 4.307487 4.737134 4.448500 3.557988 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709681 3.938220 4.876683 4.949829 4.038916 36 H 7.234989 8.256590 9.528854 9.938517 9.113531 37 H 8.326256 9.154252 10.513610 11.135765 10.472802 38 H 10.034500 10.646438 12.028830 12.830289 12.335243 39 H 8.101029 8.172768 9.469653 10.584646 10.536099 40 H 5.845620 6.097649 7.445852 8.444694 8.270172 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611724 4.716613 5.485250 5.324346 47 H 3.995952 4.611063 5.522609 5.912993 5.448142 48 H 2.664145 3.038878 3.795287 4.214909 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717614 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416204 5.388299 5.246257 0.000000 35 H 2.804266 7.004593 4.399257 3.488744 0.000000 36 H 7.763669 9.348779 8.016697 5.250527 5.199777 37 H 9.098728 9.414835 9.050805 5.696803 6.828834 38 H 10.984097 10.351008 10.832940 7.057638 8.936631 39 H 9.377322 8.350051 9.752844 4.963907 8.038060 40 H 7.067247 7.169693 7.724676 2.690994 5.585011 41 H 3.358322 5.064663 5.006775 3.154350 4.414024 42 H 3.376736 6.943226 5.222269 6.904329 5.947166 43 H 2.129381 6.933926 3.785065 6.532442 4.530477 44 H 2.971961 5.153377 2.541293 3.533730 2.451197 45 H 4.130998 4.682281 3.705197 2.395459 3.255557 46 H 4.353278 7.438490 6.391964 2.552893 3.054031 47 H 4.500953 8.579687 6.691639 3.837266 2.508573 48 H 3.199571 7.595278 5.774924 3.652588 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942308 2.466010 0.000000 41 H 8.175887 8.844796 10.138246 7.348359 5.422637 42 H 10.993721 12.213769 13.900961 11.566657 9.466212 43 H 9.610344 11.099119 13.062657 11.485669 9.182398 44 H 5.522568 6.719498 8.685165 7.983106 5.777175 45 H 4.826455 5.503160 7.206613 6.318468 4.272223 46 H 5.800017 6.802141 8.358513 6.287328 3.970842 47 H 5.429681 6.936612 8.818327 7.499770 5.133109 48 H 6.718207 8.072401 9.857014 7.990518 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371494 6.436914 6.187927 4.651643 4.331916 47 H 4.720200 6.816433 6.074745 4.766721 4.906399 48 H 3.315796 5.104001 4.705290 4.427659 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494920183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096399253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000012 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000024 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3170 2639. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000092 0.000005663 0.000002199 2 9 0.000002930 0.000004273 0.000002002 3 9 -0.000002730 -0.000002435 -0.000001290 4 8 -0.000001122 -0.000001436 -0.000000661 5 7 0.000004701 -0.000001447 0.000000116 6 7 0.000004507 -0.000003693 -0.000001035 7 7 0.000007607 -0.000003058 -0.000000258 8 7 -0.000001472 0.000001327 0.000000338 9 7 -0.000003695 -0.000007440 -0.000003380 10 6 0.000006272 -0.000004628 -0.000001147 11 6 0.000006453 -0.000000939 0.000000581 12 6 0.000003120 0.000000586 0.000000615 13 6 0.000000326 0.000000816 0.000000370 14 6 -0.000001196 0.000003166 0.000001053 15 6 -0.000004085 0.000003403 0.000000815 16 6 -0.000000838 0.000003172 0.000001099 17 6 -0.000000240 0.000004072 0.000001561 18 6 -0.000001104 0.000001680 0.000000526 19 6 -0.000002997 -0.000006052 -0.000002455 20 6 -0.000001628 -0.000000242 -0.000000295 21 6 -0.000000884 -0.000000019 -0.000000169 22 6 -0.000001495 -0.000001808 -0.000000847 23 6 -0.000002760 -0.000003944 -0.000001930 24 6 -0.000003440 -0.000004220 -0.000002194 25 6 -0.000002976 -0.000002316 -0.000001275 26 6 0.000000120 0.000000885 0.000000357 27 6 -0.000001274 -0.000000854 -0.000000477 28 6 -0.000001385 -0.000000732 -0.000000436 29 6 -0.000000086 0.000001034 0.000000378 30 6 0.000001393 0.000002717 0.000001245 31 6 0.000001464 0.000002615 0.000001225 32 1 0.000006572 -0.000006702 -0.000001795 33 1 0.000006835 0.000000898 0.000001164 34 1 -0.000001297 -0.000001141 -0.000000609 35 1 -0.000000109 0.000004801 0.000001838 36 1 0.000000139 0.000004869 0.000001886 37 1 0.000000185 0.000001582 0.000000632 38 1 -0.000000766 -0.000001704 -0.000000728 39 1 -0.000004425 -0.000005890 -0.000002800 40 1 -0.000003528 -0.000002549 -0.000001395 41 1 -0.000002286 -0.000002280 -0.000001149 42 1 -0.000000190 0.000001051 0.000000391 43 1 0.000002418 0.000004168 0.000001906 44 1 0.000004073 0.000002299 0.000001369 45 1 0.000003147 0.000000137 0.000000427 46 1 -0.000005079 0.000001766 0.000000070 47 1 -0.000005019 0.000005049 0.000001328 48 1 -0.000004246 0.000003501 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007607 RMS 0.000002803 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 0.000000040 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.64D-12 DEPred=-2.56D-11 R= 1.42D-01 Trust test= 1.42D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.03008389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 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 0.000173 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.841206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103212 6.706990 2 9 0 -1.697893 11.030888 3.033322 3 9 0 2.321194 9.169588 -0.074195 4 8 0 1.177297 8.315280 4.492405 5 7 0 1.079630 11.286687 4.980745 6 7 0 2.365475 11.070320 5.325315 7 7 0 2.158474 13.025132 4.211851 8 7 0 -0.480522 7.326295 6.511773 9 7 0 3.577072 4.015030 12.028568 10 6 0 2.968278 12.140123 4.843929 11 6 0 0.977159 12.448421 4.315642 12 6 0 0.046920 10.313801 5.240876 13 6 0 0.063483 9.133602 4.239531 14 6 0 -1.258143 8.319277 4.395896 15 6 0 -1.262541 7.089606 3.487103 16 6 0 -1.427918 7.895394 5.824338 17 6 0 -2.170526 7.374873 8.072308 18 6 0 -0.877210 7.027838 7.795478 19 6 0 2.820738 4.525163 11.313052 20 6 0 0.069093 6.385299 8.712482 21 6 0 -0.209386 6.270692 10.078584 22 6 0 0.686354 5.659791 10.934061 23 6 0 1.889808 5.153198 10.432544 24 6 0 2.181375 5.264859 9.070371 25 6 0 1.275708 5.875503 8.223209 26 6 0 0.192789 9.629637 2.811921 27 6 0 1.221358 9.171552 1.995044 28 6 0 1.317753 9.627886 0.693665 29 6 0 0.424150 10.533365 0.153406 30 6 0 -0.604207 11.000365 0.960198 31 6 0 -0.697876 10.542422 2.259058 32 1 0 4.028986 12.289470 4.959987 33 1 0 0.037350 12.824353 3.947014 34 1 0 0.991754 7.853979 5.328306 35 1 0 -2.085135 8.975112 4.125325 36 1 0 -2.727351 7.232256 8.982041 37 1 0 -1.127602 6.672445 10.482505 38 1 0 0.464466 5.577872 11.987995 39 1 0 3.110688 4.872346 8.683964 40 1 0 1.494910 5.956722 7.169170 41 1 0 1.937665 8.464633 2.381732 42 1 0 0.534653 10.864801 -0.868128 43 1 0 -1.328727 11.713602 0.596342 44 1 0 -0.907553 10.831513 5.209491 45 1 0 0.199172 9.921045 6.243318 46 1 0 -0.412143 6.452164 3.721677 47 1 0 -2.178089 6.518169 3.627613 48 1 0 -1.197698 7.387433 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382610 3.401841 5.619253 3.012851 0.000000 6 N 6.202035 4.665378 5.724460 3.113800 1.348681 7 N 7.487680 4.498611 5.767311 4.819142 2.185702 8 N 2.551100 5.225478 7.390691 2.793618 4.523585 9 N 9.328367 12.568293 13.214521 9.002491 10.430054 10 C 7.364421 5.126583 5.781932 4.237996 2.077032 11 C 6.296969 3.287803 5.641617 4.141758 1.342568 12 C 3.966836 2.903770 5.893346 2.414964 1.442451 13 C 3.993448 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822663 15 C 3.752976 3.991135 5.463728 2.909591 5.033112 16 C 1.731160 4.206422 7.104372 2.955925 4.301199 17 C 1.711866 6.243494 9.474284 4.990790 5.951770 18 C 2.538383 6.275035 8.760629 4.097413 5.467150 19 C 8.171579 11.458466 12.308112 7.974153 9.425910 20 C 3.975438 7.546960 9.488410 4.770953 6.242648 21 C 4.688188 8.631966 10.857548 6.108079 7.267030 22 C 6.059615 9.846573 11.669322 6.984810 8.201133 23 C 6.749029 10.107786 11.256511 6.766956 8.246101 24 C 6.283987 9.205530 9.944322 5.592050 7.362153 25 C 4.971897 7.896533 8.988379 4.458822 6.311334 26 C 5.204122 2.363726 3.615442 2.349641 2.869860 27 C 6.352221 3.613472 2.343372 2.640446 3.661733 28 C 7.503065 4.066513 1.344076 4.021578 4.602975 29 C 7.740949 3.611719 2.347437 4.930927 4.929539 30 C 6.833862 2.344126 3.602732 4.781205 4.368305 31 C 5.531238 1.355772 4.055061 3.669369 3.334822 32 H 8.283930 6.171970 6.163862 4.913752 3.115238 33 H 6.208854 2.657521 5.894351 4.682806 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451377 35 H 2.844896 2.359797 6.090117 3.348669 4.011341 36 H 2.442362 7.132788 10.547819 6.047814 6.851415 37 H 4.410462 8.649370 11.383050 6.625162 7.512154 38 H 6.753030 10.705016 12.721804 8.011580 9.059280 39 H 7.106786 9.642606 9.787489 5.758556 7.680026 40 H 4.915182 7.283296 7.966906 3.581724 5.776694 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970624 5.889338 43 H 7.269936 2.557587 4.499282 5.745263 5.020501 44 H 3.696795 2.323812 6.411251 3.345480 2.051439 45 H 3.624971 3.890332 6.706611 2.569223 2.057736 46 H 4.223787 4.805383 5.409636 2.567400 5.213756 47 H 3.538337 4.576943 6.401324 3.903343 5.931480 48 H 4.648442 3.724845 4.678736 3.271868 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850268 6.688100 0.000000 9 N 9.807074 12.012304 7.606812 0.000000 10 C 1.318932 1.355930 6.152143 10.863094 0.000000 11 C 2.201369 1.318663 5.760555 11.720532 2.082952 12 C 2.440317 3.587320 3.289159 9.910059 3.468047 13 C 3.198276 4.419701 2.953875 9.960632 4.224015 14 C 4.643562 5.818266 2.463258 10.008173 5.715088 15 C 5.691012 6.889055 3.133082 10.287444 6.726703 16 C 4.971821 6.463477 1.301537 8.865643 6.189141 17 C 6.463560 8.097457 2.300814 7.744380 7.716045 18 C 5.740938 7.617433 1.376349 6.843734 7.045202 19 C 8.882531 11.095726 6.465056 1.159414 9.992945 20 C 6.220586 8.289064 2.455743 5.377781 7.515915 21 C 7.229101 9.254609 3.729605 4.819514 8.482298 22 C 7.971907 10.079856 4.867799 3.501348 9.181045 23 C 7.830861 10.036760 5.070825 2.586423 9.011816 24 C 6.911057 9.155740 4.228669 3.501567 8.108717 25 C 6.047438 8.245452 2.849238 4.820622 7.316406 26 C 3.621226 4.165706 4.409947 11.310339 4.258513 27 C 4.000629 4.543401 5.167418 11.524354 4.469932 28 C 4.962915 4.962431 6.510107 12.848685 5.124477 29 C 5.550289 5.068309 7.178618 13.908598 5.572726 30 C 5.279977 4.722852 6.658383 13.739972 5.398617 31 C 4.366317 4.258636 5.336318 12.503014 4.761816 32 H 2.094531 2.144696 6.883081 10.891989 1.077440 33 H 3.224362 2.147002 6.088909 12.467772 3.140536 34 H 3.497423 5.417428 1.961285 8.143397 4.744713 35 H 5.063378 5.866716 3.314892 10.914406 6.005886 36 H 7.351140 8.954520 3.340556 7.705688 8.582035 37 H 7.624926 9.511889 4.075899 5.620154 8.858063 38 H 8.841501 10.899531 5.825719 3.483165 10.018478 39 H 7.088776 9.347429 4.861798 3.484090 8.221115 40 H 5.505141 7.690805 2.492034 5.631991 6.768457 41 H 3.954404 4.918967 4.919418 10.749329 4.542445 42 H 6.461647 5.754129 8.247092 14.916449 6.338499 43 H 6.035240 5.191588 7.413517 14.629787 6.057076 44 H 3.283771 3.899714 3.763621 10.633725 4.107086 45 H 2.618479 4.195364 2.695696 8.930865 3.814518 46 H 5.622649 7.074762 2.924623 9.531942 6.711153 47 H 6.651935 7.841408 3.442845 10.486355 7.718218 48 H 5.879848 6.795546 4.132803 11.228149 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560215 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054173 4.644500 4.772222 3.903889 4.682940 18 C 6.703034 4.263515 4.238384 3.656512 4.326013 19 C 10.730357 8.835934 8.881153 8.881420 9.192118 20 C 7.544418 5.242678 5.249809 4.912712 5.438188 21 C 8.531338 6.309980 6.508859 6.131030 6.725130 22 C 9.485438 7.381127 7.567830 7.321306 7.829415 23 C 9.563979 7.548608 7.585017 7.508313 7.869316 24 C 8.698342 6.686759 6.541380 6.558237 6.809049 25 C 7.652547 5.486595 5.287191 5.200073 5.508853 26 C 3.289674 2.527683 1.516852 2.516192 3.004266 27 C 4.022770 3.635858 2.525834 3.555052 3.567982 28 C 4.603275 4.771019 3.793505 4.696191 4.572098 29 C 4.614918 5.106160 4.334264 5.072576 5.081136 30 C 3.982033 4.384010 3.832054 4.406800 4.702413 31 C 3.266208 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118963 6.635840 7.563613 33 H 1.077243 2.824365 3.702417 4.709088 5.898183 34 H 4.704742 2.636490 1.919519 2.479501 3.009342 35 H 4.634408 2.753579 2.157480 1.089607 2.153863 36 H 7.918779 5.584695 5.821965 4.936893 5.688618 37 H 8.707590 6.489503 6.815475 6.306814 7.009129 38 H 10.311756 8.253908 8.534793 8.253645 8.805286 39 H 9.001728 7.130986 6.869989 7.025350 7.144840 40 H 7.110053 4.979873 4.552399 4.566401 4.737571 41 H 4.531351 3.894746 2.722406 3.780367 3.654294 42 H 5.438302 6.153163 5.413615 6.115861 6.037387 43 H 4.437371 5.042176 4.676267 5.095394 5.453643 44 H 2.639223 1.086291 2.183262 2.663865 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213120 46 H 6.183693 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818389 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015034 2.496364 3.708428 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722769 10.258216 6.734809 27 C 4.828119 7.187912 6.530278 10.534336 7.363077 28 C 6.071577 8.466908 7.874887 11.877211 8.739276 29 C 6.522923 8.911646 8.507851 12.898831 9.517894 30 C 5.829168 8.135088 7.910534 12.682275 9.047103 31 C 4.500104 6.782031 6.560213 11.426411 7.714700 32 H 7.059236 8.501398 7.732758 10.104740 8.038732 33 H 5.474120 7.182590 7.017598 11.440382 8.010750 34 H 2.470339 4.214155 3.203509 7.088257 3.802759 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718482 2.721969 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667539 3.396652 39 H 6.157534 5.876052 4.619403 2.667717 3.397226 40 H 3.756321 4.032646 2.677033 4.580277 2.144399 41 H 4.847960 7.102638 6.268695 9.801415 6.920520 42 H 7.580116 9.971408 9.579859 13.921147 10.586348 43 H 6.474604 8.684657 8.601616 13.555058 9.808998 44 H 3.044603 4.662530 4.599586 9.535390 5.744005 45 H 2.631773 3.929843 3.455205 7.854321 4.314532 46 H 2.745159 4.782395 4.140476 8.473124 5.014399 47 H 2.699094 4.526513 4.395810 9.382235 5.560879 48 H 3.427879 5.713620 5.374974 10.150550 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015525 9.053863 8.999571 7.885046 6.674449 27 C 8.706643 9.618977 9.369387 8.139050 7.046768 28 C 10.083631 11.000461 10.732933 9.484253 8.412858 29 C 10.820393 11.833976 11.694231 10.505107 9.356418 30 C 10.279623 11.387063 11.407665 10.316511 9.085682 31 C 8.923636 10.050465 10.126485 9.084973 7.825999 32 H 8.966021 9.529711 9.243990 8.345902 7.705072 33 H 8.978168 10.028508 10.214711 9.380383 8.252630 34 H 5.149240 6.027621 5.844140 4.703381 3.517878 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909838 4.235139 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286419 9.087092 8.705370 7.418615 6.423756 42 H 11.894954 12.899876 12.734364 11.525832 10.396858 43 H 10.990501 12.148152 12.253519 11.212327 9.951662 44 H 6.707950 7.877686 8.206629 7.445502 6.197674 45 H 5.310486 6.355997 6.568122 5.796674 4.630908 46 H 6.362728 7.338463 7.212630 6.061729 4.842021 47 H 6.749227 7.894684 8.044751 7.085149 5.784569 48 H 7.780700 8.868330 8.852751 7.736732 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137614 5.712821 6.259550 6.255124 33 H 3.393937 4.307554 4.737205 4.448563 3.558033 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938221 4.876684 4.949829 4.038914 36 H 7.234987 8.256592 9.528856 9.938516 9.113526 37 H 8.326240 9.154242 10.513600 11.135750 10.472782 38 H 10.034488 10.646431 12.028824 12.830279 12.335226 39 H 8.101039 8.172784 9.469671 10.584661 10.536110 40 H 5.845635 6.097668 7.445871 8.444711 8.270185 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443754 4.433333 5.668846 6.124752 5.451762 46 H 3.360050 3.611739 4.716631 5.485266 5.324358 47 H 3.995954 4.611069 5.522617 5.912999 5.448145 48 H 2.664147 3.038881 3.795294 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717553 0.000000 33 H 2.932058 4.152755 0.000000 34 H 4.416203 5.388322 5.246282 0.000000 35 H 2.804264 7.004577 4.399249 3.488746 0.000000 36 H 7.763664 9.348820 8.016647 5.250530 5.199777 37 H 9.098707 9.414860 9.050731 5.696794 6.828827 38 H 10.984080 10.351051 10.832880 7.057631 8.936626 39 H 9.377331 8.350150 9.752872 4.963916 8.038063 40 H 7.067259 7.169780 7.724709 2.691010 5.585015 41 H 3.358322 5.064623 5.006842 3.154353 4.414026 42 H 3.376736 6.943124 5.222331 6.904330 5.947166 43 H 2.129381 6.933838 3.785094 6.532442 4.530475 44 H 2.971968 5.153378 2.541280 3.533722 2.451191 45 H 4.130996 4.682292 3.705185 2.395453 3.255571 46 H 4.353287 7.438493 6.391996 2.552894 3.054031 47 H 4.500953 8.579680 6.691647 3.837271 2.508571 48 H 3.199577 7.595248 5.774956 3.652584 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175892 8.844791 10.138245 7.348377 5.422658 42 H 10.993720 12.213755 13.900951 11.566673 9.466229 43 H 9.610337 11.099096 13.062637 11.485679 9.182411 44 H 5.522541 6.719445 8.685119 7.983100 5.777176 45 H 4.826461 5.503130 7.206584 6.318468 4.272236 46 H 5.800015 6.802147 8.358520 6.287325 3.970834 47 H 5.429688 6.936633 8.818347 7.499772 5.133105 48 H 6.718210 8.072406 9.857019 7.990516 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715572 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371510 6.436932 6.187938 4.651636 4.331919 47 H 4.720208 6.816440 6.074746 4.766711 4.906409 48 H 3.315797 5.104012 4.705299 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500730431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102209335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000031 0.000000 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000100 0.000005704 0.000002240 2 9 0.000002906 0.000004279 0.000002013 3 9 -0.000002781 -0.000002430 -0.000001248 4 8 -0.000001014 -0.000001376 -0.000000646 5 7 0.000004744 -0.000001220 0.000000104 6 7 0.000004566 -0.000003738 -0.000000773 7 7 0.000007494 -0.000003118 -0.000000349 8 7 -0.000001445 0.000001257 0.000000265 9 7 -0.000003585 -0.000007507 -0.000003275 10 6 0.000006214 -0.000004670 -0.000001064 11 6 0.000006335 -0.000001048 0.000000370 12 6 0.000003271 0.000000694 0.000000649 13 6 0.000000071 0.000000786 0.000000324 14 6 -0.000001052 0.000003206 0.000001039 15 6 -0.000004070 0.000003347 0.000000775 16 6 -0.000000908 0.000003229 0.000001145 17 6 -0.000000220 0.000004033 0.000001527 18 6 -0.000001123 0.000001723 0.000000570 19 6 -0.000003347 -0.000005818 -0.000002803 20 6 -0.000001627 -0.000000235 -0.000000322 21 6 -0.000000838 -0.000000053 -0.000000095 22 6 -0.000001364 -0.000001924 -0.000000881 23 6 -0.000002642 -0.000004010 -0.000001855 24 6 -0.000003420 -0.000004222 -0.000001982 25 6 -0.000002942 -0.000002350 -0.000001242 26 6 0.000000199 0.000000808 0.000000320 27 6 -0.000001325 -0.000000845 -0.000000456 28 6 -0.000001336 -0.000000725 -0.000000557 29 6 -0.000000066 0.000000994 0.000000434 30 6 0.000001307 0.000002764 0.000001268 31 6 0.000001464 0.000002635 0.000001152 32 1 0.000006610 -0.000006755 -0.000001770 33 1 0.000006888 0.000000930 0.000001158 34 1 -0.000001364 -0.000001191 -0.000000604 35 1 -0.000000080 0.000004761 0.000001831 36 1 0.000000109 0.000004876 0.000001888 37 1 0.000000147 0.000001549 0.000000625 38 1 -0.000000785 -0.000001715 -0.000000788 39 1 -0.000004461 -0.000005835 -0.000002790 40 1 -0.000003516 -0.000002516 -0.000001413 41 1 -0.000002305 -0.000002283 -0.000001155 42 1 -0.000000187 0.000001049 0.000000372 43 1 0.000002435 0.000004166 0.000001887 44 1 0.000004155 0.000002358 0.000001432 45 1 0.000003123 0.000000060 0.000000390 46 1 -0.000005065 0.000001778 0.000000071 47 1 -0.000005016 0.000005078 0.000001361 48 1 -0.000004257 0.000003523 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007507 RMS 0.000002803 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 0.000000044 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= 9.09D-13 DEPred=-1.84D-11 R=-4.94D-02 Trust test=-4.94D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.41668257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.172388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103213 6.706997 2 9 0 -1.697902 11.030892 3.033309 3 9 0 2.321182 9.169566 -0.074195 4 8 0 1.177292 8.315298 4.492413 5 7 0 1.079635 11.286692 4.980749 6 7 0 2.365467 11.070327 5.325372 7 7 0 2.158518 13.025107 4.211840 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015026 12.028556 10 6 0 2.968293 12.140112 4.843975 11 6 0 0.977195 12.448407 4.315608 12 6 0 0.046911 10.313820 5.240871 13 6 0 0.063475 9.133615 4.239534 14 6 0 -1.258148 8.319289 4.395903 15 6 0 -1.262548 7.089617 3.487110 16 6 0 -1.427920 7.895405 5.824345 17 6 0 -2.170528 7.374870 8.072312 18 6 0 -0.877210 7.027842 7.795481 19 6 0 2.820747 4.525160 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209399 6.270654 10.078578 22 6 0 0.686343 5.659752 10.934051 23 6 0 1.889814 5.153197 10.432538 24 6 0 2.181397 5.264898 9.070372 25 6 0 1.275727 5.875542 8.223213 26 6 0 0.192781 9.629640 2.811920 27 6 0 1.221349 9.171549 1.995045 28 6 0 1.317742 9.627870 0.693661 29 6 0 0.424138 10.533343 0.153395 30 6 0 -0.604219 11.000350 0.960184 31 6 0 -0.697886 10.542418 2.259049 32 1 0 4.028999 12.289455 4.960066 33 1 0 0.037402 12.824335 3.946937 34 1 0 0.991748 7.853999 5.328314 35 1 0 -2.085141 8.975123 4.125333 36 1 0 -2.727354 7.232247 8.982043 37 1 0 -1.127630 6.672375 10.482498 38 1 0 0.464443 5.577801 11.987981 39 1 0 3.110723 4.872414 8.683967 40 1 0 1.494941 5.956790 7.169179 41 1 0 1.937656 8.464633 2.381738 42 1 0 0.534639 10.864770 -0.868141 43 1 0 -1.328740 11.713583 0.596322 44 1 0 -0.907556 10.831541 5.209472 45 1 0 0.199147 9.921068 6.243318 46 1 0 -0.412144 6.452179 3.721678 47 1 0 -2.178091 6.518176 3.627628 48 1 0 -1.197714 7.387443 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382619 3.401863 5.619264 3.012838 0.000000 6 N 6.202022 4.665412 5.724524 3.113803 1.348681 7 N 7.487701 4.498645 5.767300 4.819111 2.185702 8 N 2.551100 5.225486 7.390682 2.793615 4.523581 9 N 9.328368 12.568306 13.214506 9.002488 10.430050 10 C 7.364420 5.126623 5.781980 4.237981 2.077032 11 C 6.296999 3.287824 5.641584 4.141726 1.342568 12 C 3.966846 2.903773 5.893349 2.414963 1.442450 13 C 3.993451 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752971 3.991130 5.463717 2.909595 5.033113 16 C 1.731159 4.206429 7.104367 2.955923 4.301199 17 C 1.711866 6.243510 9.474279 4.990789 5.951779 18 C 2.538383 6.275048 8.760622 4.097411 5.467153 19 C 8.171580 11.458478 12.308097 7.974151 9.425907 20 C 3.975438 7.546973 9.488400 4.770952 6.242649 21 C 4.688189 8.631994 10.857547 6.108087 7.267056 22 C 6.059616 9.846598 11.669318 6.984817 8.201155 23 C 6.749030 10.107799 11.256498 6.766954 8.246099 24 C 6.283988 9.205530 9.944299 5.592037 7.362126 25 C 4.971898 7.896531 8.988356 4.458808 6.311305 26 C 5.204126 2.363726 3.615442 2.349641 2.869870 27 C 6.352221 3.613472 2.343372 2.640445 3.661741 28 C 7.503065 4.066513 1.344076 4.021577 4.602989 29 C 7.740953 3.611719 2.347437 4.930927 4.929560 30 C 6.833869 2.344125 3.602732 4.781205 4.368329 31 C 5.531246 1.355772 4.055061 3.669369 3.334843 32 H 8.283919 6.172015 6.163938 4.913742 3.115238 33 H 6.208903 2.657524 5.894276 4.682767 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359800 6.090117 3.348669 4.011346 36 H 2.442361 7.132805 10.547814 6.047813 6.851426 37 H 4.410464 8.649410 11.383059 6.625178 7.512202 38 H 6.753030 10.705049 12.721806 8.011591 9.059315 39 H 7.106787 9.642596 9.787456 5.758536 7.679981 40 H 4.915184 7.283280 7.966873 3.581695 5.776639 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889360 43 H 7.269946 2.557587 4.499282 5.745263 5.020528 44 H 3.696825 2.323806 6.411244 3.345481 2.051440 45 H 3.624965 3.890329 6.706620 2.569228 2.057734 46 H 4.223786 4.805376 5.409614 2.567402 5.213750 47 H 3.538327 4.576942 6.401314 3.903344 5.931481 48 H 4.648436 3.724834 4.678731 3.271879 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850247 6.688090 0.000000 9 N 9.807037 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152122 10.863050 0.000000 11 C 2.201369 1.318663 5.760556 11.720533 2.082952 12 C 2.440316 3.587320 3.289167 9.910075 3.468046 13 C 3.198290 4.419692 2.953877 9.960636 4.224019 14 C 4.643566 5.818265 2.463258 10.008173 5.715091 15 C 5.691024 6.889047 3.133082 10.287440 6.726708 16 C 4.971809 6.463478 1.301537 8.865643 6.189132 17 C 6.463539 8.097472 2.300814 7.744382 7.716034 18 C 5.740913 7.617435 1.376349 6.843735 7.045182 19 C 8.882494 11.095707 6.465056 1.159414 9.992903 20 C 6.220556 8.289059 2.455743 5.377781 7.515887 21 C 7.229092 9.254635 3.729608 4.819514 8.482295 22 C 7.971893 10.079875 4.867801 3.501349 9.181035 23 C 7.830825 10.036745 5.070825 2.586423 9.011778 24 C 6.911000 9.155692 4.228668 3.501567 8.108650 25 C 6.047381 8.245405 2.849236 4.820622 7.316343 26 C 3.621268 4.165705 4.409946 11.310339 4.258543 27 C 4.000680 4.543389 5.167413 11.524346 4.469965 28 C 4.962978 4.962429 6.510101 12.848676 5.124527 29 C 5.550356 5.068327 7.178615 13.908593 5.572789 30 C 5.280037 4.722883 6.658384 13.739974 5.398679 31 C 4.366366 4.258659 5.336320 12.503019 4.761863 32 H 2.094531 2.144697 6.883053 10.891921 1.077440 33 H 3.224362 2.147002 6.088921 12.467792 3.140536 34 H 3.497411 5.417400 1.961281 8.143396 4.744690 35 H 5.063387 5.866728 3.314893 10.914407 6.005897 36 H 7.351117 8.954541 3.340556 7.705691 8.582025 37 H 7.624936 9.511946 4.075904 5.620154 8.858085 38 H 8.841499 10.899569 5.825722 3.483165 10.018484 39 H 7.088702 9.347353 4.861794 3.484090 8.221025 40 H 5.505061 7.690727 2.492029 5.631990 6.768368 41 H 3.954446 4.918941 4.919410 10.749317 4.542463 42 H 6.461717 5.754151 8.247089 14.916443 6.338568 43 H 6.035300 5.191631 7.413519 14.629793 6.057142 44 H 3.283768 3.899719 3.763644 10.633756 4.107086 45 H 2.618466 4.195366 2.695700 8.930888 3.814510 46 H 5.622655 7.074740 2.924625 9.531939 6.711147 47 H 6.651942 7.841405 3.442839 10.486343 7.718221 48 H 5.879875 6.795542 4.132805 11.228148 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892109 2.503807 1.499649 2.477763 17 C 7.054202 4.644515 4.772226 3.903889 4.682934 18 C 6.703049 4.263529 4.238388 3.656512 4.326010 19 C 10.730360 8.835950 8.881156 8.881420 9.192114 20 C 7.544429 5.242694 5.249813 4.912712 5.438184 21 C 8.531381 6.310015 6.508874 6.131034 6.725122 22 C 9.485475 7.381160 7.567844 7.321309 7.829408 23 C 9.563985 7.548624 7.585021 7.508314 7.869313 24 C 8.698316 6.686758 6.541374 6.558234 6.809050 25 C 7.652520 5.486590 5.287182 5.200070 5.508855 26 C 3.289655 2.527684 1.516853 2.516191 3.004261 27 C 4.022739 3.635860 2.525835 3.555049 3.567975 28 C 4.603248 4.771023 3.793505 4.696188 4.572087 29 C 4.614906 5.106164 4.334264 5.072573 5.081124 30 C 3.982036 4.384014 3.832055 4.406799 4.702402 31 C 3.266209 3.081922 2.546903 3.134062 3.707940 32 H 3.123155 4.454100 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702392 4.709083 5.898161 34 H 4.704719 2.636491 1.919519 2.479500 3.009346 35 H 4.634416 2.753576 2.157479 1.089607 2.153863 36 H 7.918815 5.584712 5.821969 4.936893 5.688611 37 H 8.707661 6.489554 6.815500 6.306821 7.009118 38 H 10.311811 8.253950 8.534813 8.253649 8.805276 39 H 9.001676 7.130971 6.869974 7.025345 7.144845 40 H 7.109994 4.979847 4.552377 4.566395 4.737581 41 H 4.531313 3.894747 2.722406 3.780364 3.654288 42 H 5.438292 6.153167 5.413616 6.115858 6.037373 43 H 4.437385 5.042181 4.676268 5.095392 5.453632 44 H 2.639231 1.086291 2.183263 2.663873 4.134556 45 H 3.272441 1.087349 2.157230 2.846462 4.213116 46 H 6.183670 4.175039 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015033 2.496365 3.708427 1.398899 22 C 5.964676 4.392368 3.763907 2.446755 2.417186 23 C 6.305752 5.195467 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192006 5.722772 10.258217 6.734811 27 C 4.828116 7.187910 6.530275 10.534329 7.363072 28 C 6.071574 8.466907 7.874884 11.877202 8.739272 29 C 6.522922 8.911649 8.507851 12.898827 9.517893 30 C 5.829170 8.135096 7.910539 12.682277 9.047108 31 C 4.500107 6.782040 6.560220 11.426416 7.714706 32 H 7.059222 8.501373 7.732725 10.104675 8.038688 33 H 5.474137 7.182642 7.017631 11.440403 8.010780 34 H 2.470334 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756318 4.032649 2.677033 4.580277 2.144399 41 H 4.847955 7.102633 6.268688 9.801403 6.920511 42 H 7.580114 9.971411 9.579858 13.921142 10.586346 43 H 6.474607 8.684668 8.601624 13.555064 9.809005 44 H 3.044625 4.662566 4.599618 9.535421 5.744038 45 H 2.631766 3.929848 3.455215 7.854344 4.314549 46 H 2.745161 4.782393 4.140476 8.473122 5.014398 47 H 2.699090 4.526499 4.395799 9.382223 5.560867 48 H 3.427878 5.713614 5.374972 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999572 7.885036 6.674438 27 C 8.706649 9.618981 9.369380 8.139034 7.046751 28 C 10.083636 11.000464 10.732926 9.484235 8.412840 29 C 10.820404 11.833985 11.694228 10.505092 9.356403 30 C 10.279640 11.387079 11.407668 10.316502 9.085672 31 C 8.923655 10.050482 10.126491 9.084966 7.825991 32 H 8.966000 9.529681 9.243930 8.345817 7.704993 33 H 8.978233 10.028566 10.214735 9.380373 8.252619 34 H 5.149246 6.027626 5.844138 4.703372 3.517865 35 H 6.802477 8.064209 8.377842 7.511493 6.139663 36 H 2.909836 4.235139 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286419 9.087090 8.705359 7.418594 6.423735 42 H 11.894964 12.899883 12.734360 11.525816 10.396842 43 H 10.990522 12.148171 12.253526 11.212320 9.951654 44 H 6.708003 7.877736 8.206661 7.445515 6.197684 45 H 5.310523 6.356033 6.568144 5.796678 4.630906 46 H 6.362722 7.338456 7.212628 6.061734 4.842028 47 H 6.749205 7.894663 8.044739 7.085147 5.784569 48 H 7.780694 8.868325 8.852751 7.736736 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137663 5.712894 6.259635 6.255202 33 H 3.393889 4.307489 4.737136 4.448502 3.557990 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234992 8.256591 9.528855 9.938519 9.113535 37 H 8.326264 9.154257 10.513615 11.135772 10.472811 38 H 10.034505 10.646441 12.028833 12.830294 12.335249 39 H 8.101020 8.172758 9.469643 10.584636 10.536091 40 H 5.845610 6.097638 7.445841 8.444683 8.270162 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360038 3.611722 4.716610 5.485245 5.324341 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038880 3.795286 4.214906 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717610 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388300 5.246258 0.000000 35 H 2.804266 7.004590 4.399255 3.488743 0.000000 36 H 7.763674 9.348794 8.016708 5.250526 5.199778 37 H 9.098737 9.414864 9.050827 5.696806 6.828837 38 H 10.984104 10.351036 10.832959 7.057640 8.936633 39 H 9.377314 8.350040 9.752836 4.963900 8.038058 40 H 7.067238 7.169677 7.724664 2.690982 5.585009 41 H 3.358322 5.064657 5.006777 3.154351 4.414026 42 H 3.376736 6.943218 5.222271 6.904329 5.947167 43 H 2.129381 6.933920 3.785067 6.532442 4.530477 44 H 2.971961 5.153377 2.541293 3.533729 2.451194 45 H 4.130998 4.682281 3.705197 2.395459 3.255556 46 H 4.353274 7.438491 6.391964 2.552899 3.054031 47 H 4.500949 8.579687 6.691637 3.837269 2.508573 48 H 3.199566 7.595275 5.774922 3.652593 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175887 8.844799 10.138247 7.348348 5.422625 42 H 10.993724 12.213776 13.900966 11.566647 9.466201 43 H 9.610349 11.099130 13.062664 11.485661 9.182389 44 H 5.522578 6.719515 8.685179 7.983099 5.777165 45 H 4.826467 5.503180 7.206629 6.318461 4.272213 46 H 5.800012 6.802138 8.358510 6.287333 3.970849 47 H 5.429673 6.936605 8.818322 7.499777 5.133119 48 H 6.718203 8.072399 9.857012 7.990522 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478327 7.181642 6.118505 1.767085 0.000000 46 H 3.371495 6.436910 6.187921 4.651642 4.331920 47 H 4.720203 6.816431 6.074740 4.766719 4.906401 48 H 3.315800 5.103998 4.705283 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493747215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095226280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000035 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1642 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000095 0.000005722 0.000002175 2 9 0.000002886 0.000004345 0.000002015 3 9 -0.000002740 -0.000002429 -0.000001300 4 8 -0.000001161 -0.000001284 -0.000000628 5 7 0.000004873 -0.000001131 0.000000055 6 7 0.000004660 -0.000003798 -0.000001006 7 7 0.000007209 -0.000003003 -0.000000251 8 7 -0.000001510 0.000001261 0.000000394 9 7 -0.000003706 -0.000007422 -0.000003378 10 6 0.000006294 -0.000004893 -0.000000976 11 6 0.000006476 -0.000000884 0.000000411 12 6 0.000003090 0.000000478 0.000000593 13 6 0.000000469 0.000000748 0.000000294 14 6 -0.000001204 0.000003186 0.000001149 15 6 -0.000004050 0.000003429 0.000000872 16 6 -0.000000925 0.000003104 0.000001117 17 6 -0.000000256 0.000004020 0.000001510 18 6 -0.000001044 0.000001721 0.000000470 19 6 -0.000003079 -0.000006009 -0.000002545 20 6 -0.000001645 -0.000000225 -0.000000247 21 6 -0.000000870 -0.000000024 -0.000000152 22 6 -0.000001421 -0.000001830 -0.000000912 23 6 -0.000002741 -0.000003953 -0.000001897 24 6 -0.000003471 -0.000004220 -0.000002131 25 6 -0.000002888 -0.000002385 -0.000001273 26 6 0.000000152 0.000000906 0.000000351 27 6 -0.000001259 -0.000000869 -0.000000480 28 6 -0.000001366 -0.000000789 -0.000000359 29 6 -0.000000077 0.000001070 0.000000329 30 6 0.000001390 0.000002745 0.000001201 31 6 0.000001451 0.000002595 0.000001223 32 1 0.000006637 -0.000006675 -0.000001814 33 1 0.000006909 0.000000838 0.000001205 34 1 -0.000001294 -0.000001186 -0.000000634 35 1 -0.000000159 0.000004778 0.000001829 36 1 0.000000135 0.000004873 0.000001921 37 1 0.000000167 0.000001602 0.000000636 38 1 -0.000000784 -0.000001702 -0.000000723 39 1 -0.000004433 -0.000005867 -0.000002805 40 1 -0.000003527 -0.000002537 -0.000001388 41 1 -0.000002322 -0.000002252 -0.000001175 42 1 -0.000000192 0.000001051 0.000000383 43 1 0.000002418 0.000004166 0.000001913 44 1 0.000004003 0.000002329 0.000001374 45 1 0.000003154 0.000000089 0.000000427 46 1 -0.000005078 0.000001767 0.000000067 47 1 -0.000005015 0.000005042 0.000001331 48 1 -0.000004253 0.000003503 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000045 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.36D-11 DEPred=-2.17D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.88891357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85098 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 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3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 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-0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000027 0.000004 NO Predicted change in Energy=-1.724647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103207 6.706988 2 9 0 -1.697891 11.030892 3.033325 3 9 0 2.321187 9.169586 -0.074199 4 8 0 1.177295 8.315277 4.492402 5 7 0 1.079635 11.286683 4.980746 6 7 0 2.365479 11.070314 5.325317 7 7 0 2.158482 13.025126 4.211852 8 7 0 -0.480523 7.326296 6.511773 9 7 0 3.577075 4.015040 12.028572 10 6 0 2.968284 12.140116 4.843931 11 6 0 0.977166 12.448418 4.315642 12 6 0 0.046923 10.313800 5.240876 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258144 8.319278 4.395896 15 6 0 -1.262545 7.089608 3.487102 16 6 0 -1.427919 7.895394 5.824338 17 6 0 -2.170529 7.374867 8.072306 18 6 0 -0.877211 7.027836 7.795477 19 6 0 2.820740 4.525171 11.313055 20 6 0 0.069092 6.385299 8.712482 21 6 0 -0.209392 6.270682 10.078582 22 6 0 0.686349 5.659784 10.934060 23 6 0 1.889809 5.153204 10.432546 24 6 0 2.181382 5.264875 9.070375 25 6 0 1.275714 5.875515 8.223212 26 6 0 0.192788 9.629637 2.811921 27 6 0 1.221355 9.171551 1.995041 28 6 0 1.317748 9.627885 0.693662 29 6 0 0.424147 10.533366 0.153405 30 6 0 -0.604208 11.000368 0.960199 31 6 0 -0.697876 10.542424 2.259059 32 1 0 4.028993 12.289461 4.959989 33 1 0 0.037358 12.824351 3.947014 34 1 0 0.991753 7.853977 5.328304 35 1 0 -2.085135 8.975115 4.125327 36 1 0 -2.727355 7.232248 8.982038 37 1 0 -1.127614 6.672425 10.482501 38 1 0 0.464456 5.577857 11.987993 39 1 0 3.110700 4.872372 8.683971 40 1 0 1.494921 5.956742 7.169175 41 1 0 1.937660 8.464630 2.381728 42 1 0 0.534648 10.864803 -0.868128 43 1 0 -1.328727 11.713606 0.596345 44 1 0 -0.907549 10.831513 5.209493 45 1 0 0.199174 9.921042 6.243318 46 1 0 -0.412148 6.452164 3.721674 47 1 0 -2.178094 6.518172 3.627612 48 1 0 -1.197704 7.387436 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647024 4.215468 4.784577 0.000000 5 N 5.382616 3.401842 5.619254 3.012851 0.000000 6 N 6.202040 4.665379 5.724465 3.113801 1.348681 7 N 7.487686 4.498612 5.767313 4.819140 2.185702 8 N 2.551100 5.225478 7.390691 2.793618 4.523582 9 N 9.328367 12.568291 13.214525 9.002491 10.430046 10 C 7.364427 5.126584 5.781936 4.237995 2.077032 11 C 6.296975 3.287803 5.641617 4.141756 1.342568 12 C 3.966842 2.903770 5.893346 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789334 2.437354 3.822663 15 C 3.752972 3.991136 5.463727 2.909591 5.033113 16 C 1.731160 4.206423 7.104372 2.955926 4.301199 17 C 1.711866 6.243496 9.474285 4.990792 5.951774 18 C 2.538383 6.275035 8.760630 4.097414 5.467150 19 C 8.171579 11.458463 12.308115 7.974154 9.425903 20 C 3.975438 7.546959 9.488411 4.770954 6.242645 21 C 4.688188 8.631968 10.857552 6.108082 7.267034 22 C 6.059615 9.846574 11.669326 6.984814 8.201135 23 C 6.749029 10.107784 11.256514 6.766956 8.246095 24 C 6.283988 9.205526 9.944323 5.592046 7.362139 25 C 4.971898 7.896529 8.988378 4.458819 6.311321 26 C 5.204124 2.363726 3.615442 2.349642 2.869861 27 C 6.352222 3.613472 2.343372 2.640446 3.661734 28 C 7.503065 4.066513 1.344076 4.021578 4.602976 29 C 7.740950 3.611719 2.347437 4.930928 4.929540 30 C 6.833863 2.344125 3.602732 4.781205 4.368306 31 C 5.531240 1.355772 4.055061 3.669369 3.334823 32 H 8.283935 6.171971 6.163868 4.913751 3.115238 33 H 6.208861 2.657520 5.894348 4.682804 2.125880 34 H 4.138695 4.753305 5.717102 0.972602 3.451375 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442362 7.132790 10.547819 6.047816 6.851420 37 H 4.410462 8.649375 11.383056 6.625168 7.512166 38 H 6.753029 10.705018 12.721809 8.011584 9.059285 39 H 7.106787 9.642600 9.787488 5.758550 7.680006 40 H 4.915184 7.283289 7.966903 3.581715 5.776673 41 H 6.501271 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889339 43 H 7.269938 2.557587 4.499282 5.745264 5.020502 44 H 3.696801 2.323812 6.411251 3.345480 2.051439 45 H 3.624977 3.890332 6.706612 2.569223 2.057735 46 H 4.223784 4.805383 5.409635 2.567400 5.213756 47 H 3.538331 4.576944 6.401322 3.903342 5.931480 48 H 4.648439 3.724845 4.678735 3.271869 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850265 6.688097 0.000000 9 N 9.807063 12.012293 7.606812 0.000000 10 C 1.318932 1.355930 6.152139 10.863082 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289157 9.910054 3.468047 13 C 3.198277 4.419701 2.953875 9.960631 4.224015 14 C 4.643562 5.818265 2.463258 10.008174 5.715088 15 C 5.691012 6.889054 3.133084 10.287449 6.726703 16 C 4.971821 6.463477 1.301537 8.865643 6.189141 17 C 6.463563 8.097461 2.300814 7.744380 7.716048 18 C 5.740937 7.617433 1.376349 6.843735 7.045201 19 C 8.882521 11.095716 6.465056 1.159414 9.992934 20 C 6.220582 8.289060 2.455743 5.377781 7.515911 21 C 7.229105 9.254613 3.729606 4.819514 8.482302 22 C 7.971907 10.079857 4.867800 3.501348 9.181045 23 C 7.830852 10.036752 5.070825 2.586423 9.011807 24 C 6.911040 9.155724 4.228669 3.501567 8.108698 25 C 6.047422 8.245437 2.849238 4.820622 7.316389 26 C 3.621228 4.165706 4.409947 11.310339 4.258515 27 C 4.000632 4.543402 5.167418 11.524355 4.469934 28 C 4.962918 4.962432 6.510107 12.848687 5.124481 29 C 5.550293 5.068311 7.178618 13.908599 5.572729 30 C 5.279980 4.722854 6.658383 13.739971 5.398620 31 C 4.366319 4.258637 5.336318 12.503013 4.761818 32 H 2.094531 2.144697 6.883078 10.891976 1.077440 33 H 3.224362 2.147002 6.088907 12.467764 3.140536 34 H 3.497421 5.417426 1.961286 8.143398 4.744710 35 H 5.063379 5.866717 3.314892 10.914406 6.005886 36 H 7.351144 8.954525 3.340556 7.705688 8.582039 37 H 7.624938 9.511902 4.075900 5.620154 8.858075 38 H 8.841506 10.899537 5.825720 3.483165 10.018484 39 H 7.088751 9.347405 4.861797 3.484090 8.221088 40 H 5.505116 7.690782 2.492034 5.631990 6.768432 41 H 3.954407 4.918968 4.919419 10.749332 4.542447 42 H 6.461651 5.754131 8.247092 14.916450 6.338503 43 H 6.035243 5.191590 7.413516 14.629786 6.057079 44 H 3.283771 3.899714 3.763619 10.633720 4.107086 45 H 2.618478 4.195364 2.695693 8.930858 3.814517 46 H 5.622649 7.074761 2.924626 9.531948 6.711153 47 H 6.651935 7.841408 3.442847 10.486361 7.718218 48 H 5.879849 6.795546 4.132805 11.228154 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054178 4.644503 4.772224 3.903888 4.682938 18 C 6.703034 4.263515 4.238384 3.656512 4.326014 19 C 10.730349 8.835929 8.881152 8.881421 9.192122 20 C 7.544415 5.242676 5.249809 4.912712 5.438190 21 C 8.531343 6.309983 6.508862 6.131031 6.725131 22 C 9.485440 7.381129 7.567832 7.321307 7.829417 23 C 9.563973 7.548603 7.585016 7.508314 7.869320 24 C 8.698328 6.686750 6.541376 6.558237 6.809055 25 C 7.652534 5.486586 5.287187 5.200073 5.508859 26 C 3.289673 2.527683 1.516852 2.516192 3.004266 27 C 4.022769 3.635859 2.525835 3.555051 3.567981 28 C 4.603275 4.771020 3.793505 4.696191 4.572097 29 C 4.614919 5.106160 4.334264 5.072576 5.081135 30 C 3.982034 4.384010 3.832055 4.406800 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118963 6.635840 7.563613 33 H 1.077243 2.824365 3.702416 4.709088 5.898182 34 H 4.704740 2.636489 1.919518 2.479501 3.009344 35 H 4.634408 2.753579 2.157480 1.089607 2.153862 36 H 7.918785 5.584700 5.821967 4.936893 5.688615 37 H 8.707602 6.489513 6.815481 6.306815 7.009127 38 H 10.311762 8.253912 8.534797 8.253646 8.805287 39 H 9.001707 7.130973 6.869983 7.025350 7.144849 40 H 7.110033 4.979858 4.552391 4.566401 4.737580 41 H 4.531351 3.894746 2.722407 3.780366 3.654293 42 H 5.438303 6.153163 5.413616 6.115861 6.037386 43 H 4.437372 5.042177 4.676267 5.095394 5.453643 44 H 2.639223 1.086291 2.183262 2.663865 4.134551 45 H 3.272435 1.087350 2.157230 2.846470 4.213120 46 H 6.183692 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818388 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828120 7.187913 6.530279 10.534337 7.363078 28 C 6.071577 8.466909 7.874888 11.877213 8.739278 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135089 7.910534 12.682274 9.047103 31 C 4.500105 6.782032 6.560214 11.426409 7.714699 32 H 7.059236 8.501401 7.732756 10.104728 8.038727 33 H 5.474121 7.182595 7.017598 11.440375 8.010748 34 H 2.470340 4.214157 3.203510 7.088258 3.802760 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721970 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847960 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971409 9.579859 13.921149 10.586349 43 H 6.474604 8.684658 8.601617 13.555057 9.808998 44 H 3.044604 4.662534 4.599586 9.535385 5.744004 45 H 2.631773 3.929847 3.455205 7.854315 4.314530 46 H 2.745159 4.782393 4.140478 8.473131 5.014403 47 H 2.699093 4.526509 4.395810 9.382240 5.560881 48 H 3.427879 5.713618 5.374974 10.150555 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885044 6.674446 27 C 8.706647 9.618980 9.369388 8.139049 7.046766 28 C 10.083634 11.000465 10.732935 9.484252 8.412857 29 C 10.820396 11.833979 11.694232 10.505105 9.356416 30 C 10.279626 11.387066 11.407664 10.316509 9.085680 31 C 8.923638 10.050466 10.126485 9.084970 7.825996 32 H 8.966024 9.529712 9.243979 8.345882 7.705054 33 H 8.978173 10.028510 10.214705 9.380371 8.252619 34 H 5.149244 6.027624 5.844140 4.703378 3.517874 35 H 6.802471 8.064204 8.377840 7.511495 6.139665 36 H 2.909837 4.235138 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286423 9.087097 8.705373 7.418615 6.423755 42 H 11.894957 12.899879 12.734365 11.525831 10.396857 43 H 10.990503 12.148154 12.253518 11.212324 9.951659 44 H 6.707953 7.877687 8.206625 7.445493 6.197665 45 H 5.310490 6.355998 6.568117 5.796662 4.630896 46 H 6.362729 7.338465 7.212636 6.061738 4.842030 47 H 6.749225 7.894684 8.044756 7.085157 5.784577 48 H 7.780700 8.868332 8.852756 7.736739 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137617 5.712825 6.259555 6.255128 33 H 3.393935 4.307551 4.737203 4.448561 3.558032 34 H 3.181744 3.591567 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256593 9.528857 9.938517 9.113528 37 H 8.326246 9.154248 10.513605 11.135755 10.472787 38 H 10.034492 10.646436 12.028829 12.830283 12.335230 39 H 8.101034 8.172781 9.469668 10.584657 10.536106 40 H 5.845629 6.097663 7.445867 8.444707 8.270180 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360049 3.611738 4.716629 5.485265 5.324357 47 H 3.995954 4.611069 5.522616 5.912999 5.448145 48 H 2.664147 3.038881 3.795293 4.214918 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717556 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388320 5.246280 0.000000 35 H 2.804264 7.004578 4.399249 3.488746 0.000000 36 H 7.763665 9.348824 8.016653 5.250532 5.199777 37 H 9.098712 9.414872 9.050743 5.696800 6.828828 38 H 10.984083 10.351057 10.832887 7.057636 8.936627 39 H 9.377325 8.350120 9.752854 4.963911 8.038062 40 H 7.067253 7.169752 7.724692 2.691001 5.585015 41 H 3.358322 5.064626 5.006840 3.154354 4.414025 42 H 3.376736 6.943129 5.222329 6.904331 5.947166 43 H 2.129381 6.933842 3.785093 6.532442 4.530475 44 H 2.971968 5.153378 2.541280 3.533721 2.451191 45 H 4.130997 4.682291 3.705186 2.395452 3.255570 46 H 4.353286 7.438493 6.391995 2.552896 3.054031 47 H 4.500953 8.579681 6.691647 3.837272 2.508571 48 H 3.199577 7.595250 5.774955 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175893 8.844797 10.138250 7.348375 5.422653 42 H 10.993721 12.213760 13.900956 11.566670 9.466225 43 H 9.610338 11.099101 13.062640 11.485674 9.182405 44 H 5.522545 6.719454 8.685123 7.983088 5.777162 45 H 4.826466 5.503140 7.206588 6.318452 4.272218 46 H 5.800013 6.802146 8.358521 6.287336 3.970846 47 H 5.429684 6.936627 8.818346 7.499784 5.133118 48 H 6.718208 8.072405 9.857020 7.990524 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371509 6.436931 6.187937 4.651636 4.331919 47 H 4.720207 6.816440 6.074746 4.766711 4.906408 48 H 3.315796 5.104011 4.705299 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500218547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101697470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000032 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3257. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3257. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2004 991. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000139 0.000005678 0.000002265 2 9 0.000002902 0.000004263 0.000002030 3 9 -0.000002784 -0.000002428 -0.000001235 4 8 -0.000000984 -0.000001387 -0.000000696 5 7 0.000004569 -0.000001475 0.000000179 6 7 0.000004556 -0.000003629 -0.000000812 7 7 0.000007693 -0.000003160 -0.000000290 8 7 -0.000001393 0.000001285 0.000000245 9 7 -0.000003596 -0.000007504 -0.000003294 10 6 0.000006209 -0.000004528 -0.000001175 11 6 0.000006486 -0.000001003 0.000000395 12 6 0.000003209 0.000000693 0.000000630 13 6 0.000000074 0.000000792 0.000000399 14 6 -0.000001077 0.000003186 0.000001028 15 6 -0.000004072 0.000003362 0.000000768 16 6 -0.000000901 0.000003262 0.000001106 17 6 -0.000000268 0.000004072 0.000001567 18 6 -0.000001164 0.000001709 0.000000573 19 6 -0.000003303 -0.000005846 -0.000002744 20 6 -0.000001615 -0.000000261 -0.000000323 21 6 -0.000000874 -0.000000036 -0.000000095 22 6 -0.000001378 -0.000001915 -0.000000860 23 6 -0.000002638 -0.000004016 -0.000001838 24 6 -0.000003414 -0.000004222 -0.000002012 25 6 -0.000002965 -0.000002323 -0.000001270 26 6 0.000000133 0.000000809 0.000000373 27 6 -0.000001283 -0.000000858 -0.000000504 28 6 -0.000001357 -0.000000695 -0.000000577 29 6 -0.000000069 0.000000973 0.000000452 30 6 0.000001354 0.000002738 0.000001248 31 6 0.000001455 0.000002661 0.000001137 32 1 0.000006551 -0.000006754 -0.000001774 33 1 0.000006814 0.000000940 0.000001141 34 1 -0.000001375 -0.000001185 -0.000000605 35 1 -0.000000081 0.000004770 0.000001827 36 1 0.000000125 0.000004865 0.000001861 37 1 0.000000164 0.000001548 0.000000619 38 1 -0.000000784 -0.000001716 -0.000000778 39 1 -0.000004450 -0.000005846 -0.000002795 40 1 -0.000003521 -0.000002519 -0.000001416 41 1 -0.000002283 -0.000002300 -0.000001132 42 1 -0.000000188 0.000001046 0.000000390 43 1 0.000002431 0.000004165 0.000001898 44 1 0.000004154 0.000002381 0.000001434 45 1 0.000003129 0.000000054 0.000000392 46 1 -0.000005060 0.000001770 0.000000069 47 1 -0.000005014 0.000005070 0.000001354 48 1 -0.000004254 0.000003513 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007693 RMS 0.000002803 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 0.000000049 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= -3.37D-11 DEPred=-1.72D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.69503477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-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 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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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 0.000029 0.000004 NO Predicted change in Energy=-1.991396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103212 6.706997 2 9 0 -1.697902 11.030893 3.033309 3 9 0 2.321180 9.169564 -0.074196 4 8 0 1.177292 8.315298 4.492413 5 7 0 1.079636 11.286692 4.980749 6 7 0 2.365467 11.070327 5.325372 7 7 0 2.158521 13.025106 4.211839 8 7 0 -0.480522 7.326310 6.511779 9 7 0 3.577084 4.015026 12.028556 10 6 0 2.968295 12.140111 4.843975 11 6 0 0.977198 12.448407 4.315606 12 6 0 0.046911 10.313822 5.240871 13 6 0 0.063475 9.133616 4.239534 14 6 0 -1.258148 8.319290 4.395904 15 6 0 -1.262549 7.089618 3.487111 16 6 0 -1.427920 7.895407 5.824346 17 6 0 -2.170528 7.374868 8.072312 18 6 0 -0.877210 7.027842 7.795481 19 6 0 2.820747 4.525160 11.313043 20 6 0 0.069095 6.385301 8.712483 21 6 0 -0.209401 6.270649 10.078577 22 6 0 0.686341 5.659747 10.934051 23 6 0 1.889815 5.153197 10.432539 24 6 0 2.181400 5.264903 9.070373 25 6 0 1.275730 5.875547 8.223214 26 6 0 0.192780 9.629640 2.811920 27 6 0 1.221348 9.171548 1.995045 28 6 0 1.317740 9.627869 0.693661 29 6 0 0.424137 10.533342 0.153394 30 6 0 -0.604219 11.000349 0.960184 31 6 0 -0.697886 10.542419 2.259049 32 1 0 4.029001 12.289453 4.960066 33 1 0 0.037405 12.824335 3.946934 34 1 0 0.991748 7.854000 5.328315 35 1 0 -2.085141 8.975125 4.125334 36 1 0 -2.727355 7.232245 8.982043 37 1 0 -1.127634 6.672366 10.482496 38 1 0 0.464439 5.577792 11.987979 39 1 0 3.110728 4.872424 8.683969 40 1 0 1.494946 5.956799 7.169181 41 1 0 1.937656 8.464632 2.381738 42 1 0 0.534637 10.864768 -0.868142 43 1 0 -1.328740 11.713582 0.596322 44 1 0 -0.907555 10.831543 5.209472 45 1 0 0.199147 9.921070 6.243318 46 1 0 -0.412145 6.452180 3.721679 47 1 0 -2.178093 6.518177 3.627629 48 1 0 -1.197715 7.387444 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382622 3.401864 5.619264 3.012838 0.000000 6 N 6.202024 4.665413 5.724526 3.113803 1.348681 7 N 7.487704 4.498646 5.767300 4.819110 2.185702 8 N 2.551100 5.225486 7.390682 2.793615 4.523580 9 N 9.328368 12.568306 13.214505 9.002489 10.430051 10 C 7.364422 5.126624 5.781981 4.237981 2.077032 11 C 6.297002 3.287825 5.641583 4.141725 1.342568 12 C 3.966848 2.903773 5.893349 2.414963 1.442450 13 C 3.993452 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752970 3.991130 5.463716 2.909595 5.033112 16 C 1.731159 4.206429 7.104366 2.955923 4.301199 17 C 1.711866 6.243512 9.474279 4.990790 5.951781 18 C 2.538383 6.275049 8.760622 4.097412 5.467154 19 C 8.171580 11.458479 12.308097 7.974152 9.425908 20 C 3.975438 7.546974 9.488400 4.770952 6.242650 21 C 4.688189 8.631996 10.857548 6.108088 7.267061 22 C 6.059616 9.846601 11.669319 6.984819 8.201159 23 C 6.749030 10.107800 11.256498 6.766954 8.246100 24 C 6.283989 9.205529 9.944298 5.592036 7.362123 25 C 4.971898 7.896530 8.988355 4.458807 6.311302 26 C 5.204127 2.363726 3.615442 2.349641 2.869870 27 C 6.352221 3.613472 2.343372 2.640445 3.661741 28 C 7.503065 4.066513 1.344075 4.021577 4.602989 29 C 7.740953 3.611719 2.347437 4.930927 4.929560 30 C 6.833870 2.344125 3.602732 4.781205 4.368330 31 C 5.531247 1.355772 4.055061 3.669369 3.334843 32 H 8.283921 6.172017 6.163940 4.913741 3.115238 33 H 6.208907 2.657525 5.894274 4.682766 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451363 35 H 2.844897 2.359800 6.090117 3.348669 4.011346 36 H 2.442361 7.132807 10.547814 6.047814 6.851430 37 H 4.410464 8.649414 11.383061 6.625180 7.512209 38 H 6.753030 10.705052 12.721808 8.011593 9.059321 39 H 7.106787 9.642594 9.787454 5.758533 7.679975 40 H 4.915184 7.283278 7.966870 3.581691 5.776632 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970624 5.889360 43 H 7.269947 2.557587 4.499282 5.745263 5.020529 44 H 3.696828 2.323805 6.411244 3.345481 2.051440 45 H 3.624967 3.890329 6.706621 2.569229 2.057734 46 H 4.223784 4.805375 5.409613 2.567402 5.213749 47 H 3.538325 4.576942 6.401314 3.903344 5.931481 48 H 4.648435 3.724834 4.678730 3.271880 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850246 6.688090 0.000000 9 N 9.807036 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152121 10.863049 0.000000 11 C 2.201369 1.318663 5.760556 11.720534 2.082952 12 C 2.440317 3.587320 3.289167 9.910076 3.468046 13 C 3.198291 4.419692 2.953876 9.960636 4.224020 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691024 6.889047 3.133082 10.287441 6.726708 16 C 4.971809 6.463478 1.301537 8.865644 6.189132 17 C 6.463540 8.097475 2.300814 7.744382 7.716036 18 C 5.740913 7.617436 1.376349 6.843735 7.045183 19 C 8.882494 11.095707 6.465056 1.159414 9.992902 20 C 6.220556 8.289059 2.455743 5.377781 7.515887 21 C 7.229095 9.254640 3.729608 4.819514 8.482300 22 C 7.971896 10.079879 4.867802 3.501349 9.181038 23 C 7.830825 10.036745 5.070825 2.586423 9.011777 24 C 6.910996 9.155688 4.228668 3.501567 8.108646 25 C 6.047376 8.245401 2.849235 4.820622 7.316338 26 C 3.621269 4.165705 4.409946 11.310340 4.258544 27 C 4.000681 4.543388 5.167412 11.524346 4.469966 28 C 4.962979 4.962429 6.510101 12.848676 5.124529 29 C 5.550358 5.068328 7.178615 13.908594 5.572791 30 C 5.280038 4.722884 6.658384 13.739974 5.398681 31 C 4.366367 4.258660 5.336320 12.503019 4.761864 32 H 2.094531 2.144697 6.883052 10.891920 1.077440 33 H 3.224362 2.147002 6.088921 12.467793 3.140536 34 H 3.497410 5.417399 1.961280 8.143397 4.744689 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351119 8.954545 3.340556 7.705691 8.582027 37 H 7.624943 9.511954 4.075905 5.620154 8.858093 38 H 8.841504 10.899576 5.825722 3.483166 10.018490 39 H 7.088695 9.347346 4.861794 3.484090 8.221017 40 H 5.505053 7.690719 2.492029 5.631990 6.768359 41 H 3.954447 4.918940 4.919410 10.749317 4.542463 42 H 6.461719 5.754152 8.247088 14.916443 6.338570 43 H 6.035302 5.191633 7.413519 14.629793 6.057145 44 H 3.283768 3.899720 3.763645 10.633758 4.107086 45 H 2.618466 4.195366 2.695700 8.930890 3.814510 46 H 5.622655 7.074739 2.924626 9.531940 6.711147 47 H 6.651942 7.841405 3.442839 10.486343 7.718222 48 H 5.879876 6.795542 4.132805 11.228148 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892110 2.503807 1.499649 2.477763 17 C 7.054206 4.644517 4.772227 3.903889 4.682933 18 C 6.703051 4.263531 4.238388 3.656512 4.326010 19 C 10.730361 8.835952 8.881157 8.881421 9.192114 20 C 7.544431 5.242695 5.249813 4.912713 5.438184 21 C 8.531387 6.310019 6.508876 6.131034 6.725121 22 C 9.485479 7.381164 7.567846 7.321310 7.829407 23 C 9.563986 7.548625 7.585022 7.508314 7.869313 24 C 8.698313 6.686756 6.541373 6.558234 6.809052 25 C 7.652517 5.486588 5.287181 5.200070 5.508856 26 C 3.289655 2.527684 1.516853 2.516191 3.004260 27 C 4.022738 3.635860 2.525835 3.555049 3.567974 28 C 4.603247 4.771023 3.793505 4.696188 4.572086 29 C 4.614906 5.106164 4.334264 5.072573 5.081123 30 C 3.982036 4.384014 3.832055 4.406798 4.702401 31 C 3.266210 3.081922 2.546903 3.134062 3.707939 32 H 3.123155 4.454100 5.118972 6.635844 7.563622 33 H 1.077243 2.824366 3.702391 4.709083 5.898161 34 H 4.704718 2.636491 1.919519 2.479500 3.009346 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918819 5.584714 5.821970 4.936893 5.688610 37 H 8.707670 6.489560 6.815503 6.306822 7.009117 38 H 10.311818 8.253955 8.534815 8.253650 8.805275 39 H 9.001670 7.130968 6.869972 7.025345 7.144847 40 H 7.109988 4.979842 4.552373 4.566394 4.737583 41 H 4.531311 3.894747 2.722406 3.780364 3.654288 42 H 5.438291 6.153167 5.413616 6.115858 6.037373 43 H 4.437386 5.042181 4.676268 5.095392 5.453631 44 H 2.639231 1.086291 2.183263 2.663874 4.134556 45 H 3.272441 1.087349 2.157230 2.846462 4.213116 46 H 6.183669 4.175039 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258217 6.734811 27 C 4.828116 7.187911 6.530275 10.534329 7.363072 28 C 6.071573 8.466907 7.874884 11.877203 8.739272 29 C 6.522921 8.911649 8.507851 12.898827 9.517893 30 C 5.829170 8.135097 7.910539 12.682278 9.047108 31 C 4.500107 6.782041 6.560220 11.426416 7.714707 32 H 7.059221 8.501375 7.732725 10.104674 8.038688 33 H 5.474138 7.182646 7.017633 11.440405 8.010782 34 H 2.470334 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756318 4.032650 2.677033 4.580277 2.144399 41 H 4.847954 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971411 9.579858 13.921142 10.586346 43 H 6.474607 8.684669 8.601624 13.555064 9.809006 44 H 3.044626 4.662570 4.599621 9.535423 5.744040 45 H 2.631766 3.929850 3.455217 7.854345 4.314551 46 H 2.745161 4.782392 4.140476 8.473123 5.014398 47 H 2.699089 4.526498 4.395799 9.382223 5.560867 48 H 3.427878 5.713613 5.374972 10.150550 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999572 7.885035 6.674436 27 C 8.706650 9.618982 9.369381 8.139032 7.046749 28 C 10.083637 11.000466 10.732926 9.484234 8.412839 29 C 10.820406 11.833986 11.694228 10.505091 9.356402 30 C 10.279642 11.387081 11.407668 10.316501 9.085671 31 C 8.923657 10.050484 10.126492 9.084965 7.825990 32 H 8.966003 9.529684 9.243929 8.345811 7.704987 33 H 8.978239 10.028572 10.214737 9.380371 8.252616 34 H 5.149248 6.027628 5.844139 4.703371 3.517863 35 H 6.802477 8.064209 8.377842 7.511493 6.139663 36 H 2.909836 4.235139 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286420 9.087091 8.705359 7.418593 6.423733 42 H 11.894965 12.899885 12.734360 11.525815 10.396841 43 H 10.990524 12.148173 12.253526 11.212319 9.951653 44 H 6.708008 7.877740 8.206663 7.445514 6.197683 45 H 5.310527 6.356037 6.568146 5.796676 4.630904 46 H 6.362721 7.338456 7.212629 6.061735 4.842029 47 H 6.749203 7.894661 8.044739 7.085149 5.784571 48 H 7.780694 8.868325 8.852751 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138650 5.137665 5.712896 6.259638 6.255204 33 H 3.393888 4.307487 4.737134 4.448500 3.557988 34 H 3.181743 3.591565 4.973218 5.854985 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234992 8.256591 9.528856 9.938520 9.113536 37 H 8.326267 9.154260 10.513618 11.135775 10.472814 38 H 10.034508 10.646443 12.028835 12.830296 12.335252 39 H 8.101018 8.172756 9.469640 10.584634 10.536089 40 H 5.845607 6.097635 7.445838 8.444681 8.270159 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360037 3.611721 4.716609 5.485244 5.324339 47 H 3.995951 4.611063 5.522608 5.912990 5.448138 48 H 2.664143 3.038879 3.795286 4.214905 3.949875 31 32 33 34 35 31 C 0.000000 32 H 5.717612 0.000000 33 H 2.932022 4.152755 0.000000 34 H 4.416203 5.388299 5.246257 0.000000 35 H 2.804266 7.004591 4.399256 3.488743 0.000000 36 H 7.763675 9.348796 8.016714 5.250527 5.199778 37 H 9.098741 9.414871 9.050835 5.696809 6.828838 38 H 10.984107 10.351042 10.832966 7.057642 8.936634 39 H 9.377312 8.350030 9.752831 4.963899 8.038057 40 H 7.067235 7.169667 7.724658 2.690979 5.585008 41 H 3.358322 5.064658 5.006775 3.154351 4.414026 42 H 3.376736 6.943221 5.222269 6.904329 5.947167 43 H 2.129381 6.933923 3.785066 6.532442 4.530477 44 H 2.971960 5.153377 2.541293 3.533729 2.451194 45 H 4.130997 4.682281 3.705198 2.395459 3.255555 46 H 4.353273 7.438491 6.391963 2.552899 3.054031 47 H 4.500949 8.579687 6.691637 3.837270 2.508573 48 H 3.199565 7.595276 5.774921 3.652593 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175887 8.844801 10.138249 7.348345 5.422622 42 H 10.993724 12.213778 13.900968 11.566644 9.466198 43 H 9.610350 11.099133 13.062667 11.485659 9.182387 44 H 5.522582 6.719522 8.685185 7.983097 5.777162 45 H 4.826469 5.503187 7.206635 6.318458 4.272207 46 H 5.800011 6.802137 8.358510 6.287336 3.970852 47 H 5.429671 6.936602 8.818319 7.499780 5.133122 48 H 6.718202 8.072398 9.857012 7.990523 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371494 6.436908 6.187920 4.651643 4.331921 47 H 4.720203 6.816430 6.074739 4.766719 4.906401 48 H 3.315801 5.103997 4.705282 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492929796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094408877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000035 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3443 3302. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000091 0.000005726 0.000002169 2 9 0.000002893 0.000004347 0.000002002 3 9 -0.000002738 -0.000002429 -0.000001306 4 8 -0.000001178 -0.000001284 -0.000000593 5 7 0.000004943 -0.000001034 -0.000000009 6 7 0.000004757 -0.000003858 -0.000000940 7 7 0.000007113 -0.000003077 -0.000000263 8 7 -0.000001518 0.000001225 0.000000399 9 7 -0.000003702 -0.000007423 -0.000003365 10 6 0.000006260 -0.000004922 -0.000000956 11 6 0.000006411 -0.000000771 0.000000398 12 6 0.000003073 0.000000441 0.000000591 13 6 0.000000477 0.000000743 0.000000268 14 6 -0.000001199 0.000003179 0.000001160 15 6 -0.000004048 0.000003429 0.000000876 16 6 -0.000000938 0.000003103 0.000001125 17 6 -0.000000247 0.000004008 0.000001482 18 6 -0.000001032 0.000001739 0.000000489 19 6 -0.000003093 -0.000005997 -0.000002572 20 6 -0.000001649 -0.000000213 -0.000000245 21 6 -0.000000862 -0.000000027 -0.000000153 22 6 -0.000001415 -0.000001834 -0.000000927 23 6 -0.000002740 -0.000003951 -0.000001912 24 6 -0.000003476 -0.000004222 -0.000002112 25 6 -0.000002878 -0.000002400 -0.000001257 26 6 0.000000173 0.000000913 0.000000325 27 6 -0.000001250 -0.000000874 -0.000000492 28 6 -0.000001363 -0.000000802 -0.000000330 29 6 -0.000000079 0.000001081 0.000000328 30 6 0.000001388 0.000002750 0.000001190 31 6 0.000001430 0.000002605 0.000001228 32 1 0.000006656 -0.000006686 -0.000001810 33 1 0.000006921 0.000000825 0.000001217 34 1 -0.000001287 -0.000001189 -0.000000631 35 1 -0.000000159 0.000004778 0.000001829 36 1 0.000000133 0.000004873 0.000001929 37 1 0.000000165 0.000001604 0.000000639 38 1 -0.000000785 -0.000001697 -0.000000723 39 1 -0.000004441 -0.000005864 -0.000002803 40 1 -0.000003526 -0.000002537 -0.000001392 41 1 -0.000002336 -0.000002242 -0.000001183 42 1 -0.000000193 0.000001055 0.000000377 43 1 0.000002418 0.000004167 0.000001912 44 1 0.000004017 0.000002325 0.000001371 45 1 0.000003161 0.000000095 0.000000439 46 1 -0.000005079 0.000001770 0.000000068 47 1 -0.000005016 0.000005042 0.000001333 48 1 -0.000004254 0.000003508 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007423 RMS 0.000002803 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 0.000000054 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= 1.59D-11 DEPred=-1.99D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.35501391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000030 0.000004 NO Predicted change in Energy=-2.243098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103204 6.706987 2 9 0 -1.697889 11.030894 3.033327 3 9 0 2.321186 9.169587 -0.074201 4 8 0 1.177295 8.315274 4.492400 5 7 0 1.079636 11.286681 4.980745 6 7 0 2.365482 11.070310 5.325310 7 7 0 2.158481 13.025126 4.211852 8 7 0 -0.480523 7.326296 6.511772 9 7 0 3.577075 4.015046 12.028575 10 6 0 2.968285 12.140114 4.843925 11 6 0 0.977165 12.448418 4.315646 12 6 0 0.046925 10.313797 5.240877 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258144 8.319278 4.395896 15 6 0 -1.262547 7.089608 3.487100 16 6 0 -1.427919 7.895392 5.824337 17 6 0 -2.170530 7.374864 8.072305 18 6 0 -0.877212 7.027835 7.795476 19 6 0 2.820740 4.525175 11.313058 20 6 0 0.069092 6.385299 8.712482 21 6 0 -0.209394 6.270681 10.078581 22 6 0 0.686347 5.659784 10.934060 23 6 0 1.889809 5.153207 10.432548 24 6 0 2.181383 5.264879 9.070377 25 6 0 1.275715 5.875518 8.223213 26 6 0 0.192788 9.629637 2.811921 27 6 0 1.221354 9.171550 1.995040 28 6 0 1.317747 9.627886 0.693662 29 6 0 0.424147 10.533369 0.153406 30 6 0 -0.604207 11.000370 0.960201 31 6 0 -0.697875 10.542425 2.259061 32 1 0 4.028994 12.289458 4.959979 33 1 0 0.037356 12.824353 3.947023 34 1 0 0.991753 7.853974 5.328302 35 1 0 -2.085135 8.975115 4.125327 36 1 0 -2.727356 7.232244 8.982037 37 1 0 -1.127617 6.672422 10.482500 38 1 0 0.464453 5.577856 11.987993 39 1 0 3.110703 4.872378 8.683973 40 1 0 1.494923 5.956746 7.169176 41 1 0 1.937659 8.464628 2.381725 42 1 0 0.534648 10.864807 -0.868127 43 1 0 -1.328726 11.713610 0.596348 44 1 0 -0.907547 10.831510 5.209496 45 1 0 0.199179 9.921039 6.243318 46 1 0 -0.412150 6.452163 3.721672 47 1 0 -2.178096 6.518173 3.627611 48 1 0 -1.197705 7.387436 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382618 3.401839 5.619253 3.012852 0.000000 6 N 6.202044 4.665375 5.724459 3.113800 1.348681 7 N 7.487688 4.498608 5.767314 4.819143 2.185702 8 N 2.551100 5.225477 7.390692 2.793618 4.523582 9 N 9.328367 12.568288 13.214528 9.002491 10.430043 10 C 7.364430 5.126580 5.781932 4.237997 2.077032 11 C 6.296976 3.287800 5.641620 4.141760 1.342568 12 C 3.966844 2.903770 5.893346 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789334 2.437354 3.822663 15 C 3.752971 3.991136 5.463727 2.909590 5.033113 16 C 1.731160 4.206422 7.104372 2.955926 4.301200 17 C 1.711866 6.243495 9.474285 4.990793 5.951776 18 C 2.538383 6.275034 8.760631 4.097415 5.467150 19 C 8.171579 11.458461 12.308118 7.974154 9.425900 20 C 3.975438 7.546958 9.488413 4.770954 6.242644 21 C 4.688188 8.631967 10.857554 6.108084 7.267035 22 C 6.059614 9.846572 11.669328 6.984815 8.201134 23 C 6.749029 10.107782 11.256516 6.766956 8.246093 24 C 6.283988 9.205523 9.944325 5.592046 7.362136 25 C 4.971898 7.896527 8.988380 4.458818 6.311318 26 C 5.204124 2.363726 3.615442 2.349642 2.869860 27 C 6.352222 3.613472 2.343372 2.640447 3.661734 28 C 7.503065 4.066513 1.344076 4.021578 4.602975 29 C 7.740950 3.611719 2.347437 4.930928 4.929538 30 C 6.833863 2.344126 3.602732 4.781205 4.368303 31 C 5.531240 1.355772 4.055061 3.669369 3.334820 32 H 8.283939 6.171966 6.163861 4.913752 3.115238 33 H 6.208860 2.657519 5.894356 4.682808 2.125880 34 H 4.138696 4.753305 5.717103 0.972602 3.451376 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442362 7.132789 10.547820 6.047817 6.851422 37 H 4.410462 8.649373 11.383057 6.625170 7.512167 38 H 6.753029 10.705017 12.721812 8.011586 9.059286 39 H 7.106787 9.642597 9.787490 5.758549 7.680001 40 H 4.915184 7.283287 7.966905 3.581714 5.776669 41 H 6.501272 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889337 43 H 7.269938 2.557587 4.499282 5.745264 5.020499 44 H 3.696801 2.323812 6.411252 3.345480 2.051439 45 H 3.624981 3.890333 6.706612 2.569223 2.057736 46 H 4.223782 4.805384 5.409636 2.567399 5.213756 47 H 3.538329 4.576944 6.401323 3.903342 5.931480 48 H 4.648438 3.724847 4.678735 3.271868 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850266 6.688097 0.000000 9 N 9.807063 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152141 10.863082 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289155 9.910049 3.468047 13 C 3.198275 4.419701 2.953874 9.960630 4.224014 14 C 4.643561 5.818265 2.463258 10.008175 5.715088 15 C 5.691011 6.889055 3.133085 10.287452 6.726703 16 C 4.971823 6.463477 1.301537 8.865643 6.189142 17 C 6.463568 8.097462 2.300814 7.744380 7.716052 18 C 5.740940 7.617433 1.376349 6.843735 7.045204 19 C 8.882521 11.095715 6.465057 1.159414 9.992935 20 C 6.220584 8.289060 2.455743 5.377781 7.515913 21 C 7.229109 9.254614 3.729606 4.819514 8.482306 22 C 7.971911 10.079857 4.867800 3.501348 9.181049 23 C 7.830853 10.036750 5.070825 2.586423 9.011808 24 C 6.911039 9.155721 4.228669 3.501567 8.108697 25 C 6.047421 8.245434 2.849238 4.820622 7.316389 26 C 3.621224 4.165706 4.409947 11.310339 4.258512 27 C 4.000627 4.543403 5.167419 11.524356 4.469931 28 C 4.962912 4.962432 6.510108 12.848689 5.124476 29 C 5.550286 5.068309 7.178619 13.908599 5.572723 30 C 5.279974 4.722850 6.658383 13.739971 5.398614 31 C 4.366314 4.258634 5.336317 12.503011 4.761813 32 H 2.094531 2.144697 6.883080 10.891978 1.077440 33 H 3.224363 2.147002 6.088905 12.467758 3.140536 34 H 3.497421 5.417428 1.961286 8.143397 4.744712 35 H 5.063378 5.866715 3.314892 10.914406 6.005885 36 H 7.351150 8.954526 3.340556 7.705688 8.582044 37 H 7.624944 9.511904 4.075900 5.620154 8.858081 38 H 8.841511 10.899538 5.825720 3.483165 10.018488 39 H 7.088748 9.347401 4.861797 3.484090 8.221085 40 H 5.505112 7.690779 2.492034 5.631990 6.768429 41 H 3.954403 4.918970 4.919420 10.749334 4.542446 42 H 6.461644 5.754129 8.247093 14.916451 6.338496 43 H 6.035237 5.191585 7.413516 14.629785 6.057072 44 H 3.283772 3.899714 3.763615 10.633714 4.107086 45 H 2.618480 4.195364 2.695691 8.930853 3.814518 46 H 5.622649 7.074762 2.924627 9.531952 6.711153 47 H 6.651935 7.841407 3.442848 10.486365 7.718217 48 H 5.879846 6.795546 4.132806 11.228157 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054177 4.644504 4.772224 3.903888 4.682937 18 C 6.703033 4.263514 4.238384 3.656512 4.326014 19 C 10.730346 8.835925 8.881151 8.881421 9.192125 20 C 7.544413 5.242674 5.249808 4.912713 5.438191 21 C 8.531341 6.309982 6.508862 6.131031 6.725132 22 C 9.485438 7.381127 7.567832 7.321307 7.829418 23 C 9.563970 7.548600 7.585016 7.508314 7.869322 24 C 8.698324 6.686745 6.541375 6.558238 6.809058 25 C 7.652531 5.486581 5.287186 5.200073 5.508861 26 C 3.289675 2.527683 1.516852 2.516192 3.004266 27 C 4.022773 3.635859 2.525835 3.555051 3.567982 28 C 4.603277 4.771020 3.793505 4.696191 4.572098 29 C 4.614920 5.106160 4.334264 5.072576 5.081136 30 C 3.982033 4.384010 3.832055 4.406801 4.702414 31 C 3.266207 3.081919 2.546903 3.134063 3.707949 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702419 4.709088 5.898184 34 H 4.704742 2.636488 1.919518 2.479502 3.009344 35 H 4.634407 2.753580 2.157480 1.089607 2.153862 36 H 7.918784 5.584700 5.821967 4.936893 5.688615 37 H 8.707601 6.489512 6.815481 6.306815 7.009127 38 H 10.311760 8.253911 8.534797 8.253646 8.805288 39 H 9.001703 7.130967 6.869981 7.025351 7.144852 40 H 7.110029 4.979853 4.552389 4.566401 4.737584 41 H 4.531355 3.894746 2.722407 3.780367 3.654293 42 H 5.438304 6.153163 5.413616 6.115861 6.037387 43 H 4.437370 5.042176 4.676267 5.095394 5.453644 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846471 4.213120 46 H 6.183694 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818390 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521182 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835225 6.192004 5.722770 10.258216 6.734809 27 C 4.828120 7.187913 6.530279 10.534339 7.363079 28 C 6.071577 8.466909 7.874889 11.877214 8.739279 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135089 7.910534 12.682273 9.047103 31 C 4.500104 6.782032 6.560213 11.426408 7.714699 32 H 7.059237 8.501406 7.732760 10.104731 8.038731 33 H 5.474120 7.182593 7.017595 11.440370 8.010744 34 H 2.470340 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721970 4.570560 2.155809 38 H 6.851474 5.050246 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847961 7.102640 6.268698 9.801419 6.920523 42 H 7.580116 9.971409 9.579860 13.921149 10.586349 43 H 6.474604 8.684658 8.601616 13.555056 9.808997 44 H 3.044603 4.662532 4.599583 9.535379 5.743999 45 H 2.631774 3.929849 3.455204 7.854310 4.314527 46 H 2.745159 4.782393 4.140478 8.473134 5.014404 47 H 2.699093 4.526508 4.395811 9.382244 5.560883 48 H 3.427879 5.713618 5.374975 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999570 7.885043 6.674446 27 C 8.706648 9.618982 9.369389 8.139050 7.046767 28 C 10.083635 11.000466 10.732936 9.484253 8.412858 29 C 10.820397 11.833980 11.694232 10.505106 9.356417 30 C 10.279625 11.387065 11.407664 10.316508 9.085679 31 C 8.923638 10.050466 10.126484 9.084969 7.825995 32 H 8.966031 9.529717 9.243982 8.345882 7.705055 33 H 8.978169 10.028506 10.214700 9.380366 8.252614 34 H 5.149245 6.027625 5.844140 4.703378 3.517873 35 H 6.802471 8.064204 8.377840 7.511495 6.139665 36 H 2.909837 4.235138 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286425 9.087099 8.705375 7.418616 6.423756 42 H 11.894957 12.899879 12.734366 11.525832 10.396857 43 H 10.990502 12.148153 12.253517 11.212323 9.951658 44 H 6.707949 7.877683 8.206620 7.445487 6.197660 45 H 5.310488 6.355996 6.568112 5.796656 4.630891 46 H 6.362731 7.338467 7.212639 6.061741 4.842033 47 H 6.749227 7.894686 8.044759 7.085162 5.784581 48 H 7.780701 8.868333 8.852758 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138607 5.137612 5.712818 6.259546 6.255120 33 H 3.393939 4.307558 4.737210 4.448567 3.558036 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234989 8.256594 9.528857 9.938517 9.113527 37 H 8.326246 9.154249 10.513607 11.135756 10.472787 38 H 10.034492 10.646438 12.028831 12.830284 12.335230 39 H 8.101034 8.172781 9.469669 10.584658 10.536105 40 H 5.845628 6.097663 7.445868 8.444707 8.270180 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124752 5.451762 46 H 3.360050 3.611739 4.716631 5.485267 5.324359 47 H 3.995954 4.611069 5.522616 5.912999 5.448146 48 H 2.664147 3.038881 3.795293 4.214919 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717550 0.000000 33 H 2.932059 4.152755 0.000000 34 H 4.416203 5.388322 5.246282 0.000000 35 H 2.804264 7.004576 4.399248 3.488746 0.000000 36 H 7.763665 9.348831 8.016650 5.250533 5.199777 37 H 9.098711 9.414880 9.050739 5.696802 6.828828 38 H 10.984082 10.351064 10.832882 7.057637 8.936626 39 H 9.377324 8.350118 9.752849 4.963909 8.038062 40 H 7.067252 7.169750 7.724688 2.690999 5.585015 41 H 3.358322 5.064622 5.006846 3.154354 4.414025 42 H 3.376736 6.943119 5.222335 6.904331 5.947165 43 H 2.129381 6.933833 3.785096 6.532442 4.530475 44 H 2.971968 5.153378 2.541279 3.533720 2.451191 45 H 4.130997 4.682292 3.705185 2.395451 3.255572 46 H 4.353288 7.438493 6.391998 2.552896 3.054031 47 H 4.500954 8.579680 6.691648 3.837272 2.508571 48 H 3.199578 7.595247 5.774958 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175894 8.844799 10.138253 7.348376 5.422654 42 H 10.993721 12.213760 13.900956 11.566671 9.466226 43 H 9.610337 11.099100 13.062639 11.485673 9.182405 44 H 5.522544 6.719451 8.685119 7.983081 5.777157 45 H 4.826469 5.503141 7.206587 6.318445 4.272211 46 H 5.800012 6.802147 8.358523 6.287340 3.970850 47 H 5.429683 6.936628 8.818347 7.499789 5.133123 48 H 6.718208 8.072405 9.857021 7.990527 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371509 6.436933 6.187939 4.651636 4.331919 47 H 4.720207 6.816440 6.074747 4.766711 4.906409 48 H 3.315795 5.104012 4.705301 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500705405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102184314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000038 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000139 0.000005679 0.000002266 2 9 0.000002910 0.000004252 0.000002032 3 9 -0.000002779 -0.000002430 -0.000001236 4 8 -0.000000971 -0.000001390 -0.000000716 5 7 0.000004535 -0.000001529 0.000000216 6 7 0.000004448 -0.000003581 -0.000000837 7 7 0.000007770 -0.000003099 -0.000000303 8 7 -0.000001395 0.000001326 0.000000231 9 7 -0.000003589 -0.000007511 -0.000003292 10 6 0.000006234 -0.000004507 -0.000001197 11 6 0.000006505 -0.000001116 0.000000426 12 6 0.000003238 0.000000736 0.000000627 13 6 0.000000036 0.000000808 0.000000402 14 6 -0.000001073 0.000003187 0.000001015 15 6 -0.000004071 0.000003358 0.000000756 16 6 -0.000000879 0.000003256 0.000001107 17 6 -0.000000270 0.000004089 0.000001586 18 6 -0.000001169 0.000001681 0.000000557 19 6 -0.000003322 -0.000005832 -0.000002754 20 6 -0.000001610 -0.000000269 -0.000000332 21 6 -0.000000874 -0.000000035 -0.000000088 22 6 -0.000001368 -0.000001920 -0.000000850 23 6 -0.000002628 -0.000004025 -0.000001824 24 6 -0.000003411 -0.000004223 -0.000002005 25 6 -0.000002972 -0.000002314 -0.000001278 26 6 0.000000121 0.000000801 0.000000381 27 6 -0.000001310 -0.000000846 -0.000000478 28 6 -0.000001352 -0.000000691 -0.000000597 29 6 -0.000000072 0.000000967 0.000000454 30 6 0.000001344 0.000002739 0.000001266 31 6 0.000001478 0.000002639 0.000001147 32 1 0.000006550 -0.000006748 -0.000001771 33 1 0.000006813 0.000000952 0.000001137 34 1 -0.000001380 -0.000001182 -0.000000607 35 1 -0.000000075 0.000004766 0.000001829 36 1 0.000000121 0.000004864 0.000001862 37 1 0.000000161 0.000001545 0.000000616 38 1 -0.000000784 -0.000001717 -0.000000785 39 1 -0.000004451 -0.000005847 -0.000002796 40 1 -0.000003524 -0.000002520 -0.000001413 41 1 -0.000002272 -0.000002307 -0.000001127 42 1 -0.000000185 0.000001045 0.000000389 43 1 0.000002432 0.000004165 0.000001895 44 1 0.000004160 0.000002382 0.000001441 45 1 0.000003121 0.000000051 0.000000376 46 1 -0.000005061 0.000001771 0.000000068 47 1 -0.000005014 0.000005070 0.000001355 48 1 -0.000004254 0.000003511 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007770 RMS 0.000002803 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 0.000000059 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= -8.64D-12 DEPred=-2.24D-11 R= 3.85D-01 Trust test= 3.85D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.38906572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 -0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12099 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85098 -0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00004 -0.00004 -1.34738 D15 2.79725 -0.00000 0.00000 -0.00004 -0.00004 2.79721 D16 0.75028 -0.00000 0.00000 -0.00004 -0.00004 0.75024 D17 1.70803 -0.00000 0.00000 -0.00004 -0.00004 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00004 -0.00004 -0.43061 D19 -2.47754 -0.00000 0.00000 -0.00004 -0.00004 -2.47758 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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D47 -1.02143 -0.00000 0.00000 -0.00001 -0.00001 -1.02144 D48 0.08549 -0.00000 0.00000 0.00000 0.00000 0.08549 D49 -3.06279 -0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 -0.00000 0.00000 0.00000 0.00000 2.17400 D51 -0.97428 -0.00000 0.00000 -0.00000 -0.00000 -0.97428 D52 -2.00618 0.00000 0.00000 0.00000 0.00000 -2.00618 D53 1.12873 0.00000 0.00000 -0.00000 -0.00000 1.12873 D54 1.02062 0.00000 0.00000 -0.00001 -0.00001 1.02061 D55 3.11470 0.00000 0.00000 -0.00001 -0.00001 3.11470 D56 -1.07335 0.00000 0.00000 -0.00001 -0.00001 -1.07335 D57 -1.10455 0.00000 0.00000 -0.00001 -0.00001 -1.10456 D58 0.98953 0.00000 0.00000 -0.00001 -0.00001 0.98952 D59 3.08467 0.00000 0.00000 -0.00001 -0.00001 3.08466 D60 3.09661 -0.00000 0.00000 -0.00001 -0.00001 3.09660 D61 -1.09249 -0.00000 0.00000 -0.00001 -0.00001 -1.09250 D62 1.00264 -0.00000 0.00000 -0.00001 -0.00001 1.00264 D63 2.29996 0.00000 0.00000 0.00000 0.00000 2.29996 D64 -0.85169 -0.00000 0.00000 -0.00000 -0.00000 -0.85170 D65 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D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.645853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103212 6.706998 2 9 0 -1.697903 11.030893 3.033308 3 9 0 2.321180 9.169562 -0.074196 4 8 0 1.177291 8.315300 4.492413 5 7 0 1.079637 11.286693 4.980749 6 7 0 2.365467 11.070328 5.325377 7 7 0 2.158525 13.025104 4.211838 8 7 0 -0.480522 7.326311 6.511779 9 7 0 3.577084 4.015025 12.028555 10 6 0 2.968297 12.140111 4.843979 11 6 0 0.977201 12.448406 4.315602 12 6 0 0.046910 10.313824 5.240871 13 6 0 0.063475 9.133617 4.239534 14 6 0 -1.258149 8.319291 4.395904 15 6 0 -1.262549 7.089619 3.487112 16 6 0 -1.427920 7.895408 5.824346 17 6 0 -2.170528 7.374868 8.072312 18 6 0 -0.877210 7.027842 7.795482 19 6 0 2.820748 4.525159 11.313042 20 6 0 0.069095 6.385301 8.712483 21 6 0 -0.209402 6.270645 10.078577 22 6 0 0.686340 5.659743 10.934050 23 6 0 1.889815 5.153197 10.432538 24 6 0 2.181401 5.264906 9.070373 25 6 0 1.275731 5.875550 8.223214 26 6 0 0.192780 9.629641 2.811920 27 6 0 1.221348 9.171548 1.995045 28 6 0 1.317740 9.627868 0.693661 29 6 0 0.424136 10.533340 0.153393 30 6 0 -0.604220 11.000348 0.960182 31 6 0 -0.697887 10.542418 2.259048 32 1 0 4.029002 12.289453 4.960073 33 1 0 0.037409 12.824334 3.946927 34 1 0 0.991747 7.854002 5.328315 35 1 0 -2.085142 8.975126 4.125335 36 1 0 -2.727355 7.232244 8.982043 37 1 0 -1.127637 6.672360 10.482496 38 1 0 0.464437 5.577785 11.987978 39 1 0 3.110731 4.872429 8.683969 40 1 0 1.494948 5.956805 7.169181 41 1 0 1.937655 8.464633 2.381739 42 1 0 0.534636 10.864765 -0.868143 43 1 0 -1.328742 11.713580 0.596320 44 1 0 -0.907556 10.831546 5.209470 45 1 0 0.199144 9.921072 6.243317 46 1 0 -0.412145 6.452181 3.721679 47 1 0 -2.178092 6.518178 3.627631 48 1 0 -1.197716 7.387445 2.442139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647022 4.215468 4.784575 0.000000 5 N 5.382623 3.401865 5.619264 3.012836 0.000000 6 N 6.202023 4.665416 5.724531 3.113803 1.348681 7 N 7.487706 4.498650 5.767299 4.819107 2.185702 8 N 2.551100 5.225486 7.390681 2.793614 4.523580 9 N 9.328368 12.568308 13.214504 9.002489 10.430052 10 C 7.364422 5.126628 5.781985 4.237980 2.077032 11 C 6.297005 3.287827 5.641580 4.141722 1.342568 12 C 3.966849 2.903773 5.893349 2.414963 1.442450 13 C 3.993452 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789330 2.437355 3.822664 15 C 3.752969 3.991129 5.463715 2.909596 5.033112 16 C 1.731159 4.206430 7.104366 2.955923 4.301199 17 C 1.711866 6.243513 9.474278 4.990790 5.951782 18 C 2.538383 6.275050 8.760621 4.097412 5.467155 19 C 8.171580 11.458480 12.308096 7.974152 9.425908 20 C 3.975438 7.546975 9.488399 4.770952 6.242650 21 C 4.688189 8.631999 10.857548 6.108089 7.267063 22 C 6.059616 9.846603 11.669319 6.984819 8.201161 23 C 6.749030 10.107801 11.256497 6.766954 8.246101 24 C 6.283989 9.205529 9.944296 5.592035 7.362122 25 C 4.971899 7.896530 8.988353 4.458806 6.311300 26 C 5.204127 2.363726 3.615442 2.349641 2.869871 27 C 6.352221 3.613472 2.343372 2.640445 3.661741 28 C 7.503065 4.066513 1.344075 4.021577 4.602990 29 C 7.740954 3.611719 2.347437 4.930926 4.929562 30 C 6.833871 2.344125 3.602732 4.781205 4.368332 31 C 5.531248 1.355772 4.055061 3.669369 3.334845 32 H 8.283921 6.172021 6.163946 4.913740 3.115238 33 H 6.208912 2.657525 5.894267 4.682763 2.125880 34 H 4.138689 4.753306 5.717098 0.972602 3.451362 35 H 2.844897 2.359800 6.090117 3.348669 4.011347 36 H 2.442361 7.132808 10.547813 6.047814 6.851431 37 H 4.410464 8.649417 11.383061 6.625182 7.512213 38 H 6.753030 10.705056 12.721808 8.011594 9.059325 39 H 7.106787 9.642594 9.787451 5.758532 7.679972 40 H 4.915184 7.283277 7.966867 3.581689 5.776628 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970624 5.889362 43 H 7.269948 2.557587 4.499282 5.745263 5.020531 44 H 3.696831 2.323805 6.411243 3.345482 2.051440 45 H 3.624966 3.890328 6.706621 2.569229 2.057734 46 H 4.223784 4.805375 5.409611 2.567402 5.213749 47 H 3.538324 4.576942 6.401313 3.903345 5.931481 48 H 4.648435 3.724833 4.678730 3.271881 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850244 6.688089 0.000000 9 N 9.807034 12.012281 7.606812 0.000000 10 C 1.318932 1.355930 6.152119 10.863046 0.000000 11 C 2.201369 1.318663 5.760556 11.720535 2.082952 12 C 2.440316 3.587320 3.289168 9.910078 3.468046 13 C 3.198292 4.419691 2.953877 9.960637 4.224020 14 C 4.643567 5.818265 2.463258 10.008174 5.715092 15 C 5.691025 6.889046 3.133082 10.287440 6.726709 16 C 4.971808 6.463478 1.301537 8.865644 6.189131 17 C 6.463538 8.097477 2.300814 7.744382 7.716035 18 C 5.740911 7.617436 1.376349 6.843735 7.045181 19 C 8.882492 11.095707 6.465057 1.159414 9.992899 20 C 6.220554 8.289060 2.455743 5.377781 7.515885 21 C 7.229095 9.254643 3.729609 4.819514 8.482300 22 C 7.971895 10.079881 4.867802 3.501349 9.181038 23 C 7.830823 10.036745 5.070826 2.586423 9.011775 24 C 6.910992 9.155685 4.228668 3.501567 8.108641 25 C 6.047372 8.245398 2.849235 4.820622 7.316333 26 C 3.621273 4.165705 4.409946 11.310340 4.258547 27 C 4.000686 4.543387 5.167412 11.524346 4.469969 28 C 4.962985 4.962429 6.510100 12.848675 5.124533 29 C 5.550363 5.068330 7.178615 13.908593 5.572796 30 C 5.280044 4.722887 6.658384 13.739975 5.398686 31 C 4.366371 4.258662 5.336320 12.503020 4.761868 32 H 2.094531 2.144697 6.883049 10.891915 1.077440 33 H 3.224362 2.147002 6.088922 12.467796 3.140536 34 H 3.497409 5.417397 1.961280 8.143397 4.744687 35 H 5.063387 5.866729 3.314893 10.914408 6.005899 36 H 7.351118 8.954547 3.340556 7.705692 8.582027 37 H 7.624944 9.511959 4.075905 5.620154 8.858095 38 H 8.841504 10.899580 5.825723 3.483166 10.018491 39 H 7.088689 9.347340 4.861794 3.484090 8.221010 40 H 5.505047 7.690713 2.492029 5.631990 6.768352 41 H 3.954450 4.918937 4.919409 10.749316 4.542465 42 H 6.461725 5.754154 8.247088 14.916442 6.338576 43 H 6.035307 5.191637 7.413519 14.629794 6.057150 44 H 3.283767 3.899720 3.763647 10.633761 4.107086 45 H 2.618465 4.195366 2.695701 8.930893 3.814510 46 H 5.622656 7.074738 2.924626 9.531939 6.711146 47 H 6.651943 7.841405 3.442839 10.486342 7.718222 48 H 5.879878 6.795542 4.132805 11.228148 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866812 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892110 2.503807 1.499649 2.477763 17 C 7.054208 4.644519 4.772228 3.903889 4.682933 18 C 6.703052 4.263532 4.238389 3.656512 4.326009 19 C 10.730362 8.835954 8.881158 8.881421 9.192114 20 C 7.544432 5.242697 5.249814 4.912713 5.438184 21 C 8.531391 6.310023 6.508878 6.131035 6.725121 22 C 9.485483 7.381167 7.567847 7.321310 7.829406 23 C 9.563987 7.548628 7.585023 7.508314 7.869312 24 C 8.698311 6.686757 6.541372 6.558234 6.809051 25 C 7.652515 5.486588 5.287181 5.200069 5.508856 26 C 3.289653 2.527684 1.516853 2.516191 3.004260 27 C 4.022735 3.635860 2.525834 3.555048 3.567973 28 C 4.603245 4.771023 3.793505 4.696188 4.572085 29 C 4.614905 5.106164 4.334264 5.072572 5.081122 30 C 3.982036 4.384014 3.832055 4.406798 4.702400 31 C 3.266210 3.081922 2.546903 3.134061 3.707938 32 H 3.123155 4.454100 5.118972 6.635844 7.563623 33 H 1.077243 2.824366 3.702389 4.709083 5.898159 34 H 4.704716 2.636491 1.919519 2.479499 3.009346 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918823 5.584716 5.821971 4.936893 5.688609 37 H 8.707676 6.489565 6.815505 6.306823 7.009116 38 H 10.311824 8.253959 8.534817 8.253650 8.805274 39 H 9.001667 7.130968 6.869971 7.025345 7.144847 40 H 7.109983 4.979840 4.552372 4.566394 4.737583 41 H 4.531308 3.894747 2.722406 3.780363 3.654288 42 H 5.438291 6.153167 5.413616 6.115857 6.037371 43 H 4.437387 5.042181 4.676268 5.095392 5.453630 44 H 2.639232 1.086291 2.183263 2.663874 4.134556 45 H 3.272442 1.087349 2.157230 2.846461 4.213116 46 H 6.183667 4.175040 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818373 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258218 6.734811 27 C 4.828116 7.187910 6.530274 10.534329 7.363072 28 C 6.071573 8.466907 7.874884 11.877202 8.739271 29 C 6.522921 8.911649 8.507851 12.898827 9.517893 30 C 5.829170 8.135097 7.910540 12.682278 9.047108 31 C 4.500107 6.782042 6.560221 11.426417 7.714707 32 H 7.059220 8.501373 7.732722 10.104669 8.038684 33 H 5.474140 7.182651 7.017636 11.440408 8.010785 34 H 2.470334 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157531 5.876055 4.619403 2.667717 3.397226 40 H 3.756317 4.032650 2.677033 4.580277 2.144399 41 H 4.847954 7.102632 6.268687 9.801402 6.920510 42 H 7.580114 9.971411 9.579858 13.921142 10.586346 43 H 6.474607 8.684670 8.601625 13.555065 9.809006 44 H 3.044628 4.662573 4.599624 9.535426 5.744044 45 H 2.631766 3.929850 3.455218 7.854348 4.314553 46 H 2.745161 4.782391 4.140475 8.473122 5.014398 47 H 2.699089 4.526496 4.395798 9.382221 5.560866 48 H 3.427878 5.713613 5.374971 10.150550 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053877 8.999572 7.885034 6.674436 27 C 8.706651 9.618982 9.369380 8.139031 7.046748 28 C 10.083638 11.000466 10.732925 9.484232 8.412837 29 C 10.820406 11.833987 11.694228 10.505089 9.356400 30 C 10.279644 11.387082 11.407669 10.316500 9.085670 31 C 8.923659 10.050486 10.126492 9.084965 7.825989 32 H 8.966002 9.529682 9.243924 8.345804 7.704981 33 H 8.978245 10.028577 10.214740 9.380371 8.252616 34 H 5.149248 6.027628 5.844139 4.703370 3.517863 35 H 6.802478 8.064210 8.377842 7.511493 6.139662 36 H 2.909836 4.235139 5.267317 5.289056 4.294315 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286419 9.087091 8.705358 7.418591 6.423731 42 H 11.894966 12.899885 12.734360 11.525813 10.396840 43 H 10.990526 12.148175 12.253527 11.212318 9.951653 44 H 6.708013 7.877745 8.206666 7.445516 6.197684 45 H 5.310531 6.356041 6.568148 5.796678 4.630905 46 H 6.362720 7.338455 7.212628 6.061735 4.842029 47 H 6.749201 7.894659 8.044738 7.085148 5.784571 48 H 7.780693 8.868324 8.852751 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138654 5.137669 5.712902 6.259646 6.255211 33 H 3.393884 4.307482 4.737128 4.448495 3.557985 34 H 3.181743 3.591565 4.973218 5.854985 5.614908 35 H 2.709682 3.938222 4.876685 4.949831 4.038916 36 H 7.234993 8.256591 9.528855 9.938520 9.113537 37 H 8.326269 9.154261 10.513619 11.135776 10.472817 38 H 10.034509 10.646443 12.028836 12.830298 12.335254 39 H 8.101016 8.172753 9.469638 10.584631 10.536087 40 H 5.845605 6.097632 7.445836 8.444678 8.270157 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237006 4.263443 45 H 3.443757 4.433340 5.668855 6.124759 5.451765 46 H 3.360036 3.611720 4.716607 5.485242 5.324338 47 H 3.995950 4.611063 5.522607 5.912989 5.448137 48 H 2.664143 3.038879 3.795285 4.214904 3.949873 31 32 33 34 35 31 C 0.000000 32 H 5.717617 0.000000 33 H 2.932019 4.152755 0.000000 34 H 4.416203 5.388297 5.246255 0.000000 35 H 2.804266 7.004592 4.399256 3.488743 0.000000 36 H 7.763676 9.348794 8.016719 5.250527 5.199778 37 H 9.098743 9.414871 9.050844 5.696810 6.828839 38 H 10.984109 10.351041 10.832974 7.057643 8.936634 39 H 9.377311 8.350022 9.752829 4.963898 8.038057 40 H 7.067233 7.169659 7.724655 2.690977 5.585007 41 H 3.358322 5.064661 5.006769 3.154350 4.414026 42 H 3.376736 6.943230 5.222264 6.904328 5.947167 43 H 2.129381 6.933930 3.785064 6.532442 4.530477 44 H 2.971960 5.153377 2.541295 3.533730 2.451194 45 H 4.130997 4.682280 3.705199 2.395460 3.255554 46 H 4.353272 7.438491 6.391961 2.552899 3.054031 47 H 4.500948 8.579687 6.691636 3.837270 2.508573 48 H 3.199564 7.595279 5.774918 3.652594 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175886 8.844802 10.138249 7.348343 5.422619 42 H 10.993724 12.213780 13.900969 11.566642 9.466196 43 H 9.610351 11.099136 13.062670 11.485658 9.182385 44 H 5.522586 6.719529 8.685191 7.983098 5.777161 45 H 4.826470 5.503191 7.206639 6.318458 4.272206 46 H 5.800011 6.802136 8.358508 6.287336 3.970853 47 H 5.429670 6.936599 8.818317 7.499780 5.133123 48 H 6.718201 8.072397 9.857011 7.990524 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371493 6.436906 6.187918 4.651643 4.331921 47 H 4.720202 6.816429 6.074738 4.766720 4.906400 48 H 3.315801 5.103995 4.705280 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389084 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492194289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6093673386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000041 0.000001 0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2256 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3075 1666. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000005728 0.000002162 2 9 0.000002893 0.000004356 0.000001993 3 9 -0.000002733 -0.000002429 -0.000001314 4 8 -0.000001194 -0.000001284 -0.000000570 5 7 0.000005019 -0.000000986 -0.000000050 6 7 0.000004794 -0.000003884 -0.000000927 7 7 0.000007057 -0.000003088 -0.000000279 8 7 -0.000001537 0.000001199 0.000000405 9 7 -0.000003711 -0.000007416 -0.000003369 10 6 0.000006255 -0.000004975 -0.000000922 11 6 0.000006360 -0.000000723 0.000000414 12 6 0.000003062 0.000000415 0.000000588 13 6 0.000000503 0.000000739 0.000000253 14 6 -0.000001208 0.000003180 0.000001174 15 6 -0.000004047 0.000003436 0.000000887 16 6 -0.000000930 0.000003096 0.000001129 17 6 -0.000000250 0.000003992 0.000001473 18 6 -0.000001014 0.000001763 0.000000495 19 6 -0.000003075 -0.000006007 -0.000002565 20 6 -0.000001654 -0.000000208 -0.000000240 21 6 -0.000000862 -0.000000026 -0.000000156 22 6 -0.000001418 -0.000001830 -0.000000937 23 6 -0.000002746 -0.000003947 -0.000001922 24 6 -0.000003481 -0.000004223 -0.000002112 25 6 -0.000002873 -0.000002406 -0.000001253 26 6 0.000000188 0.000000919 0.000000312 27 6 -0.000001239 -0.000000879 -0.000000501 28 6 -0.000001367 -0.000000812 -0.000000298 29 6 -0.000000077 0.000001090 0.000000315 30 6 0.000001388 0.000002753 0.000001183 31 6 0.000001415 0.000002613 0.000001235 32 1 0.000006662 -0.000006685 -0.000001815 33 1 0.000006926 0.000000820 0.000001220 34 1 -0.000001279 -0.000001189 -0.000000633 35 1 -0.000000165 0.000004778 0.000001828 36 1 0.000000133 0.000004874 0.000001931 37 1 0.000000167 0.000001608 0.000000642 38 1 -0.000000786 -0.000001694 -0.000000718 39 1 -0.000004441 -0.000005864 -0.000002804 40 1 -0.000003525 -0.000002537 -0.000001394 41 1 -0.000002345 -0.000002233 -0.000001191 42 1 -0.000000194 0.000001056 0.000000375 43 1 0.000002417 0.000004167 0.000001912 44 1 0.000004009 0.000002320 0.000001366 45 1 0.000003166 0.000000101 0.000000447 46 1 -0.000005079 0.000001769 0.000000068 47 1 -0.000005016 0.000005040 0.000001331 48 1 -0.000004254 0.000003508 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007416 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000064 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.59D-11 DEPred=-2.65D-11 R=-9.80D-01 Trust test=-9.80D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.48734071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955688D-03 Quartic linear search produced a step of -0.75748. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.693352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103203 6.706990 2 9 0 -1.697890 11.030894 3.033323 3 9 0 2.321185 9.169577 -0.074198 4 8 0 1.177294 8.315280 4.492405 5 7 0 1.079637 11.286687 4.980742 6 7 0 2.365482 11.070317 5.325313 7 7 0 2.158488 13.025126 4.211841 8 7 0 -0.480522 7.326304 6.511777 9 7 0 3.577076 4.015036 12.028570 10 6 0 2.968288 12.140116 4.843923 11 6 0 0.977171 12.448420 4.315635 12 6 0 0.046924 10.313806 5.240876 13 6 0 0.063482 9.133605 4.239533 14 6 0 -1.258145 8.319284 4.395901 15 6 0 -1.262549 7.089613 3.487106 16 6 0 -1.427919 7.895399 5.824342 17 6 0 -2.170532 7.374861 8.072307 18 6 0 -0.877212 7.027837 7.795479 19 6 0 2.820741 4.525167 11.313054 20 6 0 0.069092 6.385299 8.712484 21 6 0 -0.209400 6.270664 10.078580 22 6 0 0.686341 5.659765 10.934057 23 6 0 1.889809 5.153202 10.432546 24 6 0 2.181390 5.264890 9.070378 25 6 0 1.275721 5.875531 8.223216 26 6 0 0.192788 9.629637 2.811922 27 6 0 1.221354 9.171548 1.995043 28 6 0 1.317747 9.627879 0.693663 29 6 0 0.424146 10.533359 0.153404 30 6 0 -0.604208 11.000364 0.960197 31 6 0 -0.697876 10.542423 2.259059 32 1 0 4.028997 12.289459 4.959980 33 1 0 0.037363 12.824354 3.947006 34 1 0 0.991752 7.853983 5.328309 35 1 0 -2.085136 8.975121 4.125331 36 1 0 -2.727359 7.232236 8.982037 37 1 0 -1.127628 6.672393 10.482499 38 1 0 0.464442 5.577823 11.987988 39 1 0 3.110714 4.872400 8.683975 40 1 0 1.494934 5.956771 7.169181 41 1 0 1.937659 8.464628 2.381731 42 1 0 0.534647 10.864793 -0.868130 43 1 0 -1.328727 11.713602 0.596341 44 1 0 -0.907547 10.831520 5.209491 45 1 0 0.199176 9.921051 6.243319 46 1 0 -0.412152 6.452168 3.721679 47 1 0 -2.178098 6.518179 3.627617 48 1 0 -1.197706 7.387440 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382626 3.401842 5.619254 3.012851 0.000000 6 N 6.202049 4.665379 5.724464 3.113801 1.348681 7 N 7.487699 4.498612 5.767309 4.819139 2.185702 8 N 2.551100 5.225478 7.390689 2.793616 4.523583 9 N 9.328367 12.568293 13.214520 9.002490 10.430052 10 C 7.364437 5.126584 5.781933 4.237995 2.077032 11 C 6.296988 3.287803 5.641615 4.141756 1.342568 12 C 3.966851 2.903770 5.893346 2.414964 1.442451 13 C 3.993454 2.856060 4.868962 1.405054 2.493537 14 C 2.844650 3.066402 5.789333 2.437354 3.822663 15 C 3.752967 3.991133 5.463724 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955925 4.301201 17 C 1.711866 6.243503 9.474284 4.990793 5.951786 18 C 2.538383 6.275039 8.760628 4.097414 5.467158 19 C 8.171580 11.458466 12.308111 7.974153 9.425910 20 C 3.975438 7.546963 9.488409 4.770954 6.242652 21 C 4.688188 8.631978 10.857553 6.108087 7.267054 22 C 6.059615 9.846583 11.669326 6.984817 8.201153 23 C 6.749029 10.107787 11.256510 6.766956 8.246102 24 C 6.283988 9.205523 9.944314 5.592041 7.362135 25 C 4.971898 7.896526 8.988370 4.458812 6.311315 26 C 5.204127 2.363726 3.615442 2.349641 2.869860 27 C 6.352223 3.613472 2.343372 2.640446 3.661734 28 C 7.503066 4.066513 1.344076 4.021578 4.602976 29 C 7.740952 3.611719 2.347437 4.930927 4.929540 30 C 6.833867 2.344126 3.602732 4.781205 4.368306 31 C 5.531245 1.355772 4.055061 3.669369 3.334822 32 H 8.283944 6.171972 6.163865 4.913750 3.115238 33 H 6.208875 2.657521 5.894346 4.682805 2.125880 34 H 4.138695 4.753304 5.717102 0.972602 3.451375 35 H 2.844897 2.359797 6.090117 3.348669 4.011340 36 H 2.442361 7.132798 10.547819 6.047817 6.851435 37 H 4.410463 8.649390 11.383061 6.625176 7.512194 38 H 6.753030 10.705031 12.721812 8.011590 9.059310 39 H 7.106787 9.642592 9.787475 5.758540 7.679993 40 H 4.915184 7.283280 7.966891 3.581701 5.776655 41 H 6.501272 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889339 43 H 7.269942 2.557587 4.499282 5.745263 5.020502 44 H 3.696813 2.323811 6.411250 3.345481 2.051439 45 H 3.624987 3.890332 6.706613 2.569225 2.057735 46 H 4.223777 4.805381 5.409632 2.567401 5.213756 47 H 3.538323 4.576940 6.401320 3.903343 5.931480 48 H 4.648435 3.724842 4.678732 3.271869 5.180246 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850265 6.688097 0.000000 9 N 9.807069 12.012300 7.606812 0.000000 10 C 1.318932 1.355930 6.152139 10.863089 0.000000 11 C 2.201369 1.318663 5.760554 11.720531 2.082952 12 C 2.440317 3.587320 3.289158 9.910059 3.468047 13 C 3.198276 4.419700 2.953874 9.960632 4.224014 14 C 4.643561 5.818265 2.463258 10.008174 5.715087 15 C 5.691012 6.889052 3.133086 10.287448 6.726702 16 C 4.971823 6.463479 1.301537 8.865644 6.189142 17 C 6.463574 8.097475 2.300814 7.744381 7.716061 18 C 5.740943 7.617441 1.376349 6.843735 7.045208 19 C 8.882527 11.095724 6.465057 1.159414 9.992941 20 C 6.220589 8.289069 2.455743 5.377781 7.515918 21 C 7.229125 9.254636 3.729607 4.819514 8.482324 22 C 7.971926 10.079879 4.867801 3.501349 9.181066 23 C 7.830859 10.036760 5.070825 2.586423 9.011815 24 C 6.911034 9.155718 4.228669 3.501567 8.108691 25 C 6.047414 8.245429 2.849237 4.820622 7.316381 26 C 3.621228 4.165704 4.409946 11.310339 4.258513 27 C 4.000631 4.543399 5.167416 11.524352 4.469932 28 C 4.962918 4.962429 6.510105 12.848684 5.124478 29 C 5.550293 5.068309 7.178617 13.908597 5.572728 30 C 5.279979 4.722852 6.658382 13.739971 5.398619 31 C 4.366319 4.258636 5.336317 12.503013 4.761817 32 H 2.094531 2.144697 6.883077 10.891982 1.077440 33 H 3.224362 2.147002 6.088909 12.467772 3.140536 34 H 3.497420 5.417425 1.961283 8.143397 4.744709 35 H 5.063378 5.866716 3.314892 10.914407 6.005885 36 H 7.351158 8.954543 3.340556 7.705689 8.582056 37 H 7.624967 9.511936 4.075902 5.620154 8.858108 38 H 8.841532 10.899567 5.825721 3.483165 10.018513 39 H 7.088735 9.347387 4.861796 3.484090 8.221069 40 H 5.505094 7.690761 2.492032 5.631990 6.768409 41 H 3.954405 4.918964 4.919417 10.749328 4.542444 42 H 6.461651 5.754129 8.247091 14.916448 6.338502 43 H 6.035243 5.191589 7.413516 14.629787 6.057079 44 H 3.283771 3.899715 3.763621 10.633726 4.107087 45 H 2.618478 4.195365 2.695695 8.930865 3.814517 46 H 5.622650 7.074759 2.924626 9.531946 6.711152 47 H 6.651935 7.841406 3.442849 10.486361 7.718217 48 H 5.879848 6.795542 4.132806 11.228152 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644514 4.772227 3.903889 4.682933 18 C 6.703042 4.263522 4.238386 3.656512 4.326012 19 C 10.730357 8.835935 8.881153 8.881421 9.192121 20 C 7.544423 5.242683 5.249810 4.912713 5.438189 21 C 8.531364 6.309999 6.508869 6.131033 6.725127 22 C 9.485459 7.381143 7.567838 7.321309 7.829414 23 C 9.563981 7.548609 7.585018 7.508314 7.869319 24 C 8.698323 6.686747 6.541373 6.558237 6.809057 25 C 7.652528 5.486581 5.287182 5.200072 5.508861 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022768 3.635858 2.525835 3.555051 3.567980 28 C 4.603273 4.771020 3.793505 4.696190 4.572094 29 C 4.614917 5.106160 4.334264 5.072574 5.081132 30 C 3.982033 4.384010 3.832054 4.406799 4.702409 31 C 3.266207 3.081919 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702416 4.709088 5.898181 34 H 4.704739 2.636489 1.919518 2.479501 3.009345 35 H 4.634408 2.753579 2.157479 1.089607 2.153863 36 H 7.918802 5.584712 5.821971 4.936893 5.688609 37 H 8.707633 6.489536 6.815492 6.306819 7.009122 38 H 10.311789 8.253931 8.534806 8.253648 8.805282 39 H 9.001693 7.130963 6.869975 7.025349 7.144852 40 H 7.110015 4.979844 4.552380 4.566398 4.737586 41 H 4.531349 3.894746 2.722407 3.780366 3.654292 42 H 5.438301 6.153163 5.413615 6.115860 6.037382 43 H 4.437371 5.042177 4.676267 5.095393 5.453639 44 H 2.639224 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175040 2.772094 2.157869 1.088363 47 H 6.752543 4.686162 3.498510 2.163458 1.088352 48 H 5.818385 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192006 5.722771 10.258216 6.734810 27 C 4.828119 7.187914 6.530278 10.534335 7.363077 28 C 6.071576 8.466910 7.874888 11.877210 8.739276 29 C 6.522922 8.911649 8.507852 12.898830 9.517895 30 C 5.829169 8.135093 7.910536 12.682274 9.047105 31 C 4.500105 6.782037 6.560216 11.426411 7.714701 32 H 7.059237 8.501413 7.732763 10.104735 8.038734 33 H 5.474125 7.182610 7.017607 11.440383 8.010757 34 H 2.470338 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756320 4.032648 2.677033 4.580277 2.144399 41 H 4.847959 7.102638 6.268695 9.801414 6.920519 42 H 7.580115 9.971411 9.579860 13.921147 10.586349 43 H 6.474604 8.684663 8.601619 13.555058 9.809000 44 H 3.044608 4.662546 4.599594 9.535392 5.744011 45 H 2.631776 3.929859 3.455214 7.854322 4.314538 46 H 2.745158 4.782387 4.140474 8.473129 5.014400 47 H 2.699093 4.526502 4.395808 9.382240 5.560880 48 H 3.427878 5.713614 5.374973 10.150554 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015534 9.053870 8.999571 7.885039 6.674441 27 C 8.706650 9.618983 9.369386 8.139042 7.046759 28 C 10.083638 11.000467 10.732932 9.484245 8.412850 29 C 10.820401 11.833983 11.694231 10.505099 9.356410 30 C 10.279633 11.387072 11.407665 10.316504 9.085674 31 C 8.923646 10.050473 10.126486 9.084966 7.825991 32 H 8.966046 9.529733 9.243986 8.345873 7.705045 33 H 8.978194 10.028530 10.214714 9.380368 8.252614 34 H 5.149247 6.027627 5.844139 4.703374 3.517868 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286424 9.087097 8.705369 7.418607 6.423747 42 H 11.894961 12.899882 12.734364 11.525824 10.396850 43 H 10.990511 12.148161 12.253520 11.212319 9.951655 44 H 6.707969 7.877702 8.206632 7.445492 6.197663 45 H 5.310508 6.356014 6.568124 5.796660 4.630893 46 H 6.362724 7.338460 7.212634 6.061739 4.842031 47 H 6.749219 7.894679 8.044756 7.085162 5.784582 48 H 7.780697 8.868329 8.852754 7.736739 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138610 5.137614 5.712823 6.259554 6.255128 33 H 3.393934 4.307550 4.737201 4.448559 3.558031 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234992 8.256594 9.528858 9.938519 9.113532 37 H 8.326256 9.154255 10.513613 11.135765 10.472799 38 H 10.034500 10.646441 12.028834 12.830290 12.335239 39 H 8.101025 8.172770 9.469657 10.584647 10.536096 40 H 5.845617 6.097650 7.445855 8.444695 8.270169 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360048 3.611736 4.716627 5.485262 5.324354 47 H 3.995952 4.611067 5.522613 5.912994 5.448141 48 H 2.664144 3.038879 3.795290 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717555 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388319 5.246280 0.000000 35 H 2.804264 7.004577 4.399249 3.488745 0.000000 36 H 7.763670 9.348840 8.016671 5.250532 5.199778 37 H 9.098724 9.414905 9.050773 5.696806 6.828833 38 H 10.984093 10.351088 10.832913 7.057640 8.936630 39 H 9.377317 8.350099 9.752843 4.963903 8.038060 40 H 7.067243 7.169727 7.724676 2.690988 5.585012 41 H 3.358322 5.064622 5.006838 3.154354 4.414026 42 H 3.376736 6.943128 5.222328 6.904330 5.947166 43 H 2.129381 6.933842 3.785093 6.532442 4.530475 44 H 2.971967 5.153378 2.541281 3.533721 2.451190 45 H 4.130997 4.682291 3.705187 2.395452 3.255570 46 H 4.353284 7.438492 6.391995 2.552899 3.054031 47 H 4.500950 8.579679 6.691646 3.837274 2.508571 48 H 3.199573 7.595246 5.774952 3.652587 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263614 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466010 0.000000 41 H 8.175893 8.844802 10.138253 7.348363 5.422640 42 H 10.993723 12.213769 13.900962 11.566659 9.466214 43 H 9.610344 11.099114 13.062651 11.485665 9.182395 44 H 5.522560 6.719478 8.685143 7.983080 5.777151 45 H 4.826480 5.503166 7.206609 6.318444 4.272204 46 H 5.800005 6.802139 8.358515 6.287340 3.970852 47 H 5.429676 6.936618 8.818338 7.499792 5.133129 48 H 6.718203 8.072401 9.857016 7.990525 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371508 6.436927 6.187934 4.651637 4.331921 47 H 4.720207 6.816435 6.074741 4.766711 4.906410 48 H 3.315795 5.104006 4.705294 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497969284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099448220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= 0.000007 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000029 -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000174 0.000005695 0.000002200 2 9 0.000002925 0.000004298 0.000001987 3 9 -0.000002736 -0.000002435 -0.000001289 4 8 -0.000001085 -0.000001268 -0.000000593 5 7 0.000004807 -0.000001230 0.000000164 6 7 0.000004414 -0.000003715 -0.000000825 7 7 0.000007468 -0.000003017 -0.000000332 8 7 -0.000001485 0.000001246 0.000000193 9 7 -0.000003630 -0.000007480 -0.000003313 10 6 0.000006288 -0.000004711 -0.000001028 11 6 0.000006394 -0.000001184 0.000000355 12 6 0.000003274 0.000000684 0.000000594 13 6 0.000000219 0.000000828 0.000000229 14 6 -0.000001090 0.000003205 0.000001161 15 6 -0.000004066 0.000003359 0.000000800 16 6 -0.000000995 0.000003177 0.000001109 17 6 -0.000000252 0.000004065 0.000001541 18 6 -0.000001145 0.000001718 0.000000584 19 6 -0.000003275 -0.000005868 -0.000002733 20 6 -0.000001619 -0.000000222 -0.000000297 21 6 -0.000000856 -0.000000071 -0.000000046 22 6 -0.000001329 -0.000001892 -0.000000907 23 6 -0.000002693 -0.000003988 -0.000001855 24 6 -0.000003458 -0.000004246 -0.000002001 25 6 -0.000002852 -0.000002373 -0.000001271 26 6 0.000000112 0.000000904 0.000000288 27 6 -0.000001382 -0.000000820 -0.000000386 28 6 -0.000001320 -0.000000770 -0.000000488 29 6 -0.000000092 0.000001051 0.000000370 30 6 0.000001297 0.000002750 0.000001314 31 6 0.000001555 0.000002508 0.000001206 32 1 0.000006621 -0.000006717 -0.000001777 33 1 0.000006883 0.000000899 0.000001159 34 1 -0.000001310 -0.000001218 -0.000000636 35 1 -0.000000093 0.000004744 0.000001846 36 1 0.000000125 0.000004882 0.000001915 37 1 0.000000145 0.000001597 0.000000626 38 1 -0.000000786 -0.000001688 -0.000000777 39 1 -0.000004466 -0.000005858 -0.000002806 40 1 -0.000003537 -0.000002534 -0.000001420 41 1 -0.000002299 -0.000002271 -0.000001171 42 1 -0.000000184 0.000001052 0.000000361 43 1 0.000002425 0.000004169 0.000001881 44 1 0.000004141 0.000002359 0.000001443 45 1 0.000003118 0.000000038 0.000000357 46 1 -0.000005078 0.000001782 0.000000054 47 1 -0.000005008 0.000005055 0.000001356 48 1 -0.000004269 0.000003509 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002803 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 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= 1.27D-11 DEPred=-2.69D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.67241934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000036 0.000004 NO Predicted change in Energy=-2.790769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103231 6.707002 2 9 0 -1.697913 11.030882 3.033298 3 9 0 2.321193 9.169572 -0.074188 4 8 0 1.177294 8.315311 4.492419 5 7 0 1.079624 11.286699 4.980755 6 7 0 2.365449 11.070343 5.325405 7 7 0 2.158515 13.025109 4.211849 8 7 0 -0.480523 7.326303 6.511774 9 7 0 3.577082 4.015004 12.028541 10 6 0 2.968281 12.140125 4.844010 11 6 0 0.977193 12.448405 4.315597 12 6 0 0.046898 10.313827 5.240869 13 6 0 0.063473 9.133620 4.239534 14 6 0 -1.258147 8.319286 4.395901 15 6 0 -1.262536 7.089611 3.487112 16 6 0 -1.427919 7.895406 5.824344 17 6 0 -2.170519 7.374888 8.072317 18 6 0 -0.877206 7.027847 7.795481 19 6 0 2.820746 4.525143 11.313031 20 6 0 0.069098 6.385302 8.712480 21 6 0 -0.209379 6.270682 10.078581 22 6 0 0.686361 5.659775 10.934052 23 6 0 1.889815 5.153187 10.432530 24 6 0 2.181381 5.264860 9.070357 25 6 0 1.275713 5.875510 8.223201 26 6 0 0.192780 9.629641 2.811919 27 6 0 1.221354 9.171554 1.995049 28 6 0 1.317748 9.627872 0.693664 29 6 0 0.424140 10.533337 0.153392 30 6 0 -0.604223 11.000339 0.960176 31 6 0 -0.697890 10.542412 2.259042 32 1 0 4.028984 12.289474 4.960121 33 1 0 0.037405 12.824325 3.946903 34 1 0 0.991748 7.854007 5.328318 35 1 0 -2.085143 8.975115 4.125327 36 1 0 -2.727342 7.232273 8.982053 37 1 0 -1.127596 6.672431 10.482507 38 1 0 0.464474 5.577845 11.987985 39 1 0 3.110694 4.872350 8.683946 40 1 0 1.494913 5.956738 7.169163 41 1 0 1.937665 8.464644 2.381747 42 1 0 0.534641 10.864761 -0.868145 43 1 0 -1.328747 11.713566 0.596310 44 1 0 -0.907570 10.831546 5.209460 45 1 0 0.199126 9.921077 6.243317 46 1 0 -0.412131 6.452178 3.721685 47 1 0 -2.178077 6.518166 3.627628 48 1 0 -1.197700 7.387435 2.442139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647016 4.215468 4.784576 0.000000 5 N 5.382599 3.401873 5.619267 3.012832 0.000000 6 N 6.201994 4.665428 5.724551 3.113804 1.348681 7 N 7.487683 4.498662 5.767299 4.819099 2.185702 8 N 2.551100 5.225489 7.390680 2.793615 4.523584 9 N 9.328367 12.568314 13.214494 9.002486 10.430059 10 C 7.364395 5.126642 5.782004 4.237978 2.077032 11 C 6.296986 3.287834 5.641569 4.141712 1.342568 12 C 3.966828 2.903773 5.893349 2.414962 1.442450 13 C 3.993444 2.856062 4.868962 1.405054 2.493536 14 C 2.844652 3.066404 5.789331 2.437356 3.822664 15 C 3.752983 3.991130 5.463717 2.909597 5.033113 16 C 1.731159 4.206429 7.104366 2.955923 4.301195 17 C 1.711866 6.243506 9.474277 4.990783 5.951761 18 C 2.538383 6.275048 8.760618 4.097408 5.467146 19 C 8.171579 11.458485 12.308088 7.974149 9.425914 20 C 3.975438 7.546976 9.488394 4.770948 6.242646 21 C 4.688190 8.631990 10.857535 6.108074 7.267034 22 C 6.059616 9.846597 11.669305 6.984806 8.201139 23 C 6.749029 10.107805 11.256489 6.766951 8.246104 24 C 6.283987 9.205543 9.944296 5.592044 7.362151 25 C 4.971897 7.896544 8.988356 4.458817 6.311329 26 C 5.204121 2.363726 3.615442 2.349641 2.869874 27 C 6.352219 3.613472 2.343372 2.640446 3.661744 28 C 7.503064 4.066513 1.344075 4.021578 4.602994 29 C 7.740951 3.611719 2.347437 4.930927 4.929568 30 C 6.833865 2.344125 3.602732 4.781205 4.368339 31 C 5.531241 1.355772 4.055061 3.669369 3.334852 32 H 8.283891 6.172037 6.163976 4.913741 3.115238 33 H 6.208898 2.657525 5.894241 4.682749 2.125879 34 H 4.138684 4.753307 5.717098 0.972602 3.451361 35 H 2.844897 2.359799 6.090118 3.348670 4.011349 36 H 2.442362 7.132800 10.547811 6.047806 6.851404 37 H 4.410465 8.649397 11.383043 6.625158 7.512161 38 H 6.753031 10.705043 12.721789 8.011575 9.059288 39 H 7.106785 9.642615 9.787458 5.758551 7.680022 40 H 4.915181 7.283299 7.966879 3.581718 5.776684 41 H 6.501266 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498127 2.587625 5.970624 5.889369 43 H 7.269941 2.557587 4.499282 5.745263 5.020540 44 H 3.696811 2.323803 6.411241 3.345481 2.051441 45 H 3.624937 3.890327 6.706624 2.569230 2.057733 46 H 4.223796 4.805376 5.409615 2.567404 5.213749 47 H 3.538345 4.576941 6.401315 3.903346 5.931481 48 H 4.648447 3.724834 4.678730 3.271880 5.180254 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850243 6.688092 0.000000 9 N 9.807033 12.012286 7.606811 0.000000 10 C 1.318932 1.355930 6.152119 10.863044 0.000000 11 C 2.201369 1.318663 5.760561 11.720545 2.082952 12 C 2.440316 3.587320 3.289175 9.910089 3.468046 13 C 3.198297 4.419690 2.953879 9.960638 4.224023 14 C 4.643569 5.818267 2.463257 10.008170 5.715094 15 C 5.691030 6.889047 3.133074 10.287425 6.726714 16 C 4.971801 6.463475 1.301537 8.865642 6.189125 17 C 6.463507 8.097454 2.300814 7.744381 7.716005 18 C 5.740893 7.617426 1.376349 6.843734 7.045164 19 C 8.882488 11.095709 6.465055 1.159414 9.992895 20 C 6.220540 8.289053 2.455743 5.377781 7.515871 21 C 7.229050 9.254607 3.729606 4.819514 8.482253 22 C 7.971857 10.079851 4.867800 3.501349 9.180997 23 C 7.830816 10.036744 5.070824 2.586423 9.011767 24 C 6.911019 9.155714 4.228668 3.501567 8.108668 25 C 6.047399 8.245427 2.849236 4.820622 7.316360 26 C 3.621287 4.165708 4.409947 11.310339 4.258559 27 C 4.000703 4.543387 5.167412 11.524340 4.469983 28 C 4.963005 4.962432 6.510100 12.848669 5.124553 29 C 5.550385 5.068339 7.178614 13.908590 5.572820 30 C 5.280063 4.722900 6.658384 13.739975 5.398709 31 C 4.366387 4.258672 5.336322 12.503021 4.761886 32 H 2.094531 2.144697 6.883047 10.891906 1.077440 33 H 3.224362 2.147002 6.088929 12.467811 3.140536 34 H 3.497410 5.417393 1.961280 8.143394 4.744686 35 H 5.063391 5.866734 3.314893 10.914407 6.005904 36 H 7.351079 8.954518 3.340556 7.705691 8.581989 37 H 7.624873 9.511898 4.075901 5.620154 8.858021 38 H 8.841448 10.899533 5.825720 3.483166 10.018431 39 H 7.088744 9.347394 4.861795 3.484089 8.221067 40 H 5.505109 7.690770 2.492031 5.631990 6.768414 41 H 3.954464 4.918932 4.919408 10.749308 4.542474 42 H 6.461748 5.754164 8.247088 14.916438 6.338601 43 H 6.035326 5.191653 7.413520 14.629796 6.057174 44 H 3.283766 3.899721 3.763657 10.633776 4.107086 45 H 2.618460 4.195365 2.695708 8.930907 3.814506 46 H 5.622660 7.074737 2.924614 9.531919 6.711150 47 H 6.651946 7.841407 3.442830 10.486325 7.718226 48 H 5.879886 6.795545 4.132797 11.228131 6.761098 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439255 1.547849 0.000000 14 C 4.696043 2.528894 1.560214 0.000000 15 C 5.866809 3.896902 2.549983 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644502 4.772221 3.903889 4.682940 18 C 6.703047 4.263528 4.238386 3.656511 4.326007 19 C 10.730371 8.835963 8.881158 8.881417 9.192100 20 C 7.544431 5.242698 5.249812 4.912711 5.438177 21 C 8.531366 6.310004 6.508865 6.131031 6.725121 22 C 9.485464 7.381155 7.567837 7.321306 7.829403 23 C 9.563993 7.548635 7.585023 7.508311 7.869300 24 C 8.698342 6.686783 6.541383 6.558233 6.809032 25 C 7.652545 5.486615 5.287193 5.200068 5.508837 26 C 3.289648 2.527684 1.516853 2.516191 3.004261 27 C 4.022725 3.635861 2.525835 3.555049 3.567975 28 C 4.603236 4.771023 3.793505 4.696189 4.572087 29 C 4.614901 5.106165 4.334264 5.072573 5.081123 30 C 3.982037 4.384015 3.832055 4.406798 4.702401 31 C 3.266211 3.081923 2.546903 3.134061 3.707939 32 H 3.123155 4.454100 5.118978 6.635848 7.563630 33 H 1.077243 2.824365 3.702380 4.709079 5.898152 34 H 4.704712 2.636495 1.919520 2.479499 3.009342 35 H 4.634420 2.753576 2.157479 1.089607 2.153863 36 H 7.918802 5.584696 5.821963 4.936894 5.688619 37 H 8.707629 6.489528 6.815483 6.306817 7.009123 38 H 10.311790 8.253937 8.534801 8.253646 8.805274 39 H 9.001717 7.131009 6.869990 7.025344 7.144821 40 H 7.110037 4.979889 4.552398 4.566394 4.737555 41 H 4.531295 3.894747 2.722406 3.780365 3.654290 42 H 5.438287 6.153168 5.413616 6.115858 6.037373 43 H 4.437392 5.042182 4.676268 5.095392 5.453630 44 H 2.639234 1.086291 2.183262 2.663875 4.134557 45 H 3.272443 1.087349 2.157229 2.846458 4.213113 46 H 6.183663 4.175039 2.772092 2.157869 1.088363 47 H 6.752538 4.686161 3.498510 2.163458 1.088352 48 H 5.818370 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496365 3.708427 1.398899 22 C 5.964675 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753450 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828116 7.187907 6.530271 10.534324 7.363068 28 C 6.071573 8.466904 7.874881 11.877196 8.739267 29 C 6.522921 8.911646 8.507848 12.898824 9.517890 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560219 11.426418 7.714706 32 H 7.059214 8.501338 7.732701 10.104659 8.038665 33 H 5.474139 7.182641 7.017636 11.440422 8.010789 34 H 2.470333 4.214146 3.203502 7.088254 3.802753 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825385 2.718483 2.721970 4.570560 2.155809 38 H 6.851476 5.050248 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032646 2.677032 4.580277 2.144399 41 H 4.847954 7.102629 6.268684 9.801395 6.920505 42 H 7.580114 9.971408 9.579856 13.921138 10.586343 43 H 6.474606 8.684664 8.601623 13.555066 9.809005 44 H 3.044628 4.662561 4.599625 9.535441 5.744050 45 H 2.631759 3.929826 3.455210 7.854361 4.314554 46 H 2.745160 4.782397 4.140471 8.473103 5.014388 47 H 2.699090 4.526510 4.395798 9.382206 5.560861 48 H 3.427878 5.713620 5.374969 10.150534 6.475046 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053867 8.999571 7.885043 6.674445 27 C 8.706638 9.618970 9.369375 8.139036 7.046754 28 C 10.083625 11.000454 10.732920 9.484236 8.412842 29 C 10.820395 11.833976 11.694225 10.505095 9.356407 30 C 10.279633 11.387073 11.407668 10.316509 9.085679 31 C 8.923648 10.050477 10.126493 9.084975 7.826000 32 H 8.965947 9.529631 9.243911 8.345830 7.705006 33 H 8.978230 10.028568 10.214751 9.380402 8.252646 34 H 5.149235 6.027617 5.844136 4.703378 3.517873 35 H 6.802476 8.064208 8.377841 7.511494 6.139664 36 H 2.909840 4.235141 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286406 9.087077 8.705352 7.418594 6.423736 42 H 11.894954 12.899874 12.734356 11.525818 10.396845 43 H 10.990516 12.148167 12.253528 11.212328 9.951662 44 H 6.708001 7.877739 8.206679 7.445545 6.197713 45 H 5.310509 6.356027 6.568159 5.796710 4.630938 46 H 6.362717 7.338448 7.212611 6.061709 4.842004 47 H 6.749209 7.894661 8.044725 7.085123 5.784546 48 H 7.780692 8.868319 8.852737 7.736717 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817439 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138671 5.137690 5.712931 6.259677 6.255240 33 H 3.393867 4.307459 4.737103 4.448473 3.557969 34 H 3.181744 3.591564 4.973218 5.854985 5.614908 35 H 2.709682 3.938222 4.876686 4.949830 4.038915 36 H 7.234987 8.256587 9.528852 9.938516 9.113531 37 H 8.326248 9.154241 10.513600 11.135757 10.472798 38 H 10.034494 10.646426 12.028819 12.830282 12.335239 39 H 8.101033 8.172766 9.469649 10.584644 10.536103 40 H 5.845626 6.097650 7.445851 8.444694 8.270175 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898887 4.197658 5.176223 5.237004 4.263440 45 H 3.443758 4.433342 5.668857 6.124760 5.451766 46 H 3.360039 3.611724 4.716611 5.485246 5.324340 47 H 3.995951 4.611064 5.522609 5.912990 5.448137 48 H 2.664144 3.038880 3.795286 4.214905 3.949874 31 32 33 34 35 31 C 0.000000 32 H 5.717638 0.000000 33 H 2.932006 4.152755 0.000000 34 H 4.416204 5.388296 5.246250 0.000000 35 H 2.804266 7.004598 4.399257 3.488743 0.000000 36 H 7.763669 9.348751 8.016707 5.250520 5.199779 37 H 9.098723 9.414788 9.050809 5.696789 6.828835 38 H 10.984095 10.350969 10.832953 7.057627 8.936632 39 H 9.377329 8.350080 9.752875 4.963914 8.038059 40 H 7.067254 7.169722 7.724703 2.691006 5.585010 41 H 3.358322 5.064677 5.006747 3.154349 4.414026 42 H 3.376736 6.943264 5.222243 6.904328 5.947167 43 H 2.129381 6.933960 3.785053 6.532442 4.530476 44 H 2.971957 5.153376 2.541298 3.533734 2.451195 45 H 4.130998 4.682276 3.705202 2.395465 3.255550 46 H 4.353274 7.438497 6.391952 2.552894 3.054031 47 H 4.500948 8.579693 6.691632 3.837267 2.508573 48 H 3.199565 7.595291 5.774909 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175883 8.844782 10.138231 7.348353 5.422635 42 H 10.993721 12.213761 13.900953 11.566654 9.466210 43 H 9.610345 11.099117 13.062656 11.485675 9.182403 44 H 5.522570 6.719499 8.685176 7.983139 5.777206 45 H 4.826442 5.503146 7.206614 6.318507 4.272264 46 H 5.800019 6.802140 8.358505 6.287303 3.970816 47 H 5.429688 6.936618 8.818325 7.499744 5.133082 48 H 6.718211 8.072402 9.857009 7.990498 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657633 6.246468 4.715560 0.000000 45 H 4.478330 7.181644 6.118505 1.767085 0.000000 46 H 3.371497 6.436910 6.187921 4.651644 4.331919 47 H 4.720204 6.816429 6.074737 4.766721 4.906397 48 H 3.315801 5.103997 4.705281 4.427657 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389083 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493892260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095371363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000023 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000063 0.000005717 0.000002190 2 9 0.000002884 0.000004354 0.000002000 3 9 -0.000002727 -0.000002439 -0.000001306 4 8 -0.000001111 -0.000001361 -0.000000705 5 7 0.000005080 -0.000001158 -0.000000281 6 7 0.000004771 -0.000003668 -0.000000722 7 7 0.000007211 -0.000003113 -0.000000400 8 7 -0.000001496 0.000001302 0.000000411 9 7 -0.000003725 -0.000007426 -0.000003368 10 6 0.000006271 -0.000005039 -0.000001030 11 6 0.000006260 -0.000000636 0.000000715 12 6 0.000002985 0.000000371 0.000000538 13 6 0.000000350 0.000000662 0.000000357 14 6 -0.000001213 0.000003124 0.000001109 15 6 -0.000004041 0.000003484 0.000000878 16 6 -0.000000770 0.000003130 0.000001138 17 6 -0.000000314 0.000004031 0.000001479 18 6 -0.000000998 0.000001705 0.000000513 19 6 -0.000003067 -0.000005971 -0.000002588 20 6 -0.000001629 -0.000000260 -0.000000266 21 6 -0.000000902 -0.000000009 -0.000000195 22 6 -0.000001405 -0.000001868 -0.000000937 23 6 -0.000002705 -0.000003986 -0.000001895 24 6 -0.000003450 -0.000004207 -0.000002053 25 6 -0.000002948 -0.000002339 -0.000001254 26 6 0.000000237 0.000000817 0.000000406 27 6 -0.000001158 -0.000000907 -0.000000578 28 6 -0.000001434 -0.000000771 -0.000000239 29 6 -0.000000033 0.000001033 0.000000305 30 6 0.000001428 0.000002764 0.000001113 31 6 0.000001288 0.000002737 0.000001260 32 1 0.000006639 -0.000006677 -0.000001833 33 1 0.000006907 0.000000861 0.000001224 34 1 -0.000001350 -0.000001144 -0.000000621 35 1 -0.000000164 0.000004807 0.000001819 36 1 0.000000126 0.000004871 0.000001906 37 1 0.000000174 0.000001557 0.000000632 38 1 -0.000000795 -0.000001716 -0.000000710 39 1 -0.000004437 -0.000005848 -0.000002803 40 1 -0.000003512 -0.000002523 -0.000001389 41 1 -0.000002336 -0.000002247 -0.000001186 42 1 -0.000000204 0.000001054 0.000000397 43 1 0.000002420 0.000004163 0.000001926 44 1 0.000003986 0.000002369 0.000001362 45 1 0.000003176 0.000000102 0.000000467 46 1 -0.000005057 0.000001762 0.000000074 47 1 -0.000005019 0.000005034 0.000001329 48 1 -0.000004256 0.000003504 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000064 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.36D-12 DEPred=-2.79D-11 R= 4.89D-02 Trust test= 4.89D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.60263151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45542 0.54458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 -0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 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-0.85098 D7 -2.93424 -0.00000 -0.00001 -0.00000 -0.00001 -2.93425 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 -0.00000 -0.00000 -0.00000 -0.00000 0.08210 D14 -1.34739 0.00000 0.00002 -0.00000 0.00002 -1.34737 D15 2.79719 0.00000 0.00003 -0.00000 0.00003 2.79722 D16 0.75022 0.00000 0.00003 -0.00000 0.00003 0.75025 D17 1.70798 0.00000 0.00002 0.00000 0.00002 1.70800 D18 -0.43062 0.00000 0.00003 0.00000 0.00003 -0.43059 D19 -2.47759 0.00000 0.00003 0.00000 0.00003 -2.47756 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 -0.00000 -0.00000 -0.00000 0.00588 D25 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0.00000 -3.14155 D117 -0.00452 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 -0.00000 0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.991002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103214 6.706994 2 9 0 -1.697900 11.030890 3.033313 3 9 0 2.321187 9.169576 -0.074195 4 8 0 1.177294 8.315292 4.492409 5 7 0 1.079633 11.286690 4.980749 6 7 0 2.365468 11.070325 5.325356 7 7 0 2.158502 13.025115 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577080 4.015027 12.028559 10 6 0 2.968287 12.140116 4.843965 11 6 0 0.977183 12.448411 4.315620 12 6 0 0.046913 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262545 7.089612 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170526 7.374872 8.072310 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820744 4.525161 11.313045 20 6 0 0.069094 6.385301 8.712482 21 6 0 -0.209392 6.270672 10.078580 22 6 0 0.686349 5.659770 10.934055 23 6 0 1.889812 5.153198 10.432540 24 6 0 2.181388 5.264881 9.070370 25 6 0 1.275719 5.875525 8.223210 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221352 9.171551 1.995044 28 6 0 1.317746 9.627877 0.693662 29 6 0 0.424142 10.533351 0.153398 30 6 0 -0.604215 11.000355 0.960189 31 6 0 -0.697883 10.542419 2.259052 32 1 0 4.028993 12.289461 4.960046 33 1 0 0.037384 12.824340 3.946962 34 1 0 0.991750 7.853992 5.328311 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727352 7.232253 8.982043 37 1 0 -1.127616 6.672408 10.482501 38 1 0 0.464455 5.577833 11.987987 39 1 0 3.110708 4.872384 8.683964 40 1 0 1.494927 5.956760 7.169174 41 1 0 1.937660 8.464634 2.381735 42 1 0 0.534643 10.864782 -0.868137 43 1 0 -1.328736 11.713589 0.596329 44 1 0 -0.907556 10.831530 5.209478 45 1 0 0.199154 9.921059 6.243318 46 1 0 -0.412144 6.452172 3.721678 47 1 0 -2.178090 6.518173 3.627621 48 1 0 -1.197706 7.387438 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382614 3.401856 5.619260 3.012842 0.000000 6 N 6.202024 4.665402 5.724505 3.113802 1.348681 7 N 7.487691 4.498635 5.767305 4.819121 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523582 9 N 9.328367 12.568301 13.214511 9.002489 10.430050 10 C 7.364418 5.126611 5.781967 4.237987 2.077032 11 C 6.296987 3.287818 5.641595 4.141736 1.342568 12 C 3.966841 2.903772 5.893348 2.414963 1.442450 13 C 3.993450 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752974 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243504 9.474281 4.990789 5.951773 18 C 2.538383 6.275043 8.760624 4.097412 5.467150 19 C 8.171579 11.458474 12.308103 7.974152 9.425907 20 C 3.975438 7.546968 9.488403 4.770952 6.242646 21 C 4.688189 8.631983 10.857547 6.108082 7.267042 22 C 6.059615 9.846588 11.669319 6.984813 8.201143 23 C 6.749029 10.107794 11.256503 6.766954 8.246098 24 C 6.283988 9.205531 9.944308 5.592042 7.362136 25 C 4.971898 7.896533 8.988365 4.458814 6.311316 26 C 5.204124 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021578 4.602985 29 C 7.740951 3.611719 2.347437 4.930927 4.929554 30 C 6.833866 2.344125 3.602732 4.781205 4.368322 31 C 5.531243 1.355772 4.055061 3.669369 3.334836 32 H 8.283920 6.172002 6.163917 4.913746 3.115238 33 H 6.208885 2.657523 5.894299 4.682779 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090117 3.348669 4.011345 36 H 2.442361 7.132798 10.547816 6.047813 6.851419 37 H 4.410463 8.649393 11.383054 6.625170 7.512178 38 H 6.753030 10.705035 12.721804 8.011585 9.059297 39 H 7.106787 9.642601 9.787469 5.758545 7.679999 40 H 4.915183 7.283288 7.966887 3.581708 5.776662 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889353 43 H 7.269942 2.557587 4.499282 5.745263 5.020520 44 H 3.696812 2.323808 6.411246 3.345481 2.051440 45 H 3.624964 3.890330 6.706618 2.569227 2.057734 46 H 4.223786 4.805379 5.409624 2.567402 5.213752 47 H 3.538332 4.576942 6.401318 3.903344 5.931481 48 H 4.648440 3.724839 4.678733 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688093 0.000000 9 N 9.807046 12.012287 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863061 0.000000 11 C 2.201369 1.318663 5.760555 11.720531 2.082952 12 C 2.440316 3.587320 3.289164 9.910069 3.468046 13 C 3.198286 4.419695 2.953876 9.960634 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133081 10.287441 6.726708 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463542 8.097463 2.300814 7.744381 7.716033 18 C 5.740918 7.617432 1.376349 6.843735 7.045186 19 C 8.882503 11.095711 6.465056 1.159414 9.992913 20 C 6.220563 8.289058 2.455743 5.377781 7.515893 21 C 7.229088 9.254620 3.729607 4.819514 8.482289 22 C 7.971891 10.079862 4.867800 3.501348 9.181031 23 C 7.830834 10.036747 5.070825 2.586423 9.011787 24 C 6.911020 9.155709 4.228668 3.501567 8.108673 25 C 6.047401 8.245422 2.849237 4.820622 7.316365 26 C 3.621256 4.165706 4.409946 11.310339 4.258535 27 C 4.000665 4.543394 5.167415 11.524349 4.469956 28 C 4.962959 4.962431 6.510103 12.848679 5.124514 29 C 5.550336 5.068323 7.178616 13.908595 5.572771 30 C 5.280019 4.722875 6.658384 13.739973 5.398661 31 C 4.366351 4.258653 5.336320 12.503017 4.761849 32 H 2.094531 2.144697 6.883062 10.891940 1.077440 33 H 3.224362 2.147002 6.088917 12.467784 3.140536 34 H 3.497414 5.417409 1.961283 8.143396 4.744697 35 H 5.063384 5.866725 3.314892 10.914407 6.005894 36 H 7.351120 8.954529 3.340556 7.705690 8.582023 37 H 7.624923 9.511917 4.075902 5.620154 8.858067 38 H 8.841490 10.899548 5.825721 3.483165 10.018472 39 H 7.088731 9.347382 4.861796 3.484090 8.221059 40 H 5.505093 7.690758 2.492031 5.631990 6.768403 41 H 3.954434 4.918950 4.919414 10.749321 4.542459 42 H 6.461697 5.754146 8.247090 14.916445 6.338549 43 H 6.035282 5.191619 7.413518 14.629791 6.057123 44 H 3.283769 3.899718 3.763636 10.633745 4.107086 45 H 2.618469 4.195365 2.695699 8.930880 3.814512 46 H 5.622654 7.074748 2.924623 9.531938 6.711151 47 H 6.651940 7.841407 3.442841 10.486347 7.718221 48 H 5.879867 6.795545 4.132803 11.228146 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644508 4.772224 3.903889 4.682937 18 C 6.703042 4.263523 4.238386 3.656512 4.326011 19 C 10.730357 8.835944 8.881155 8.881420 9.192114 20 C 7.544423 5.242687 5.249811 4.912712 5.438185 21 C 8.531362 6.310000 6.508867 6.131032 6.725125 22 C 9.485458 7.381146 7.567838 7.321308 7.829410 23 C 9.563981 7.548618 7.585020 7.508313 7.869313 24 C 8.698326 6.686760 6.541377 6.558235 6.809048 25 C 7.652530 5.486593 5.287186 5.200071 5.508853 26 C 3.289662 2.527684 1.516853 2.516192 3.004263 27 C 4.022749 3.635860 2.525834 3.555050 3.567978 28 C 4.603257 4.771022 3.793505 4.696190 4.572092 29 C 4.614911 5.106162 4.334264 5.072574 5.081129 30 C 3.982036 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702399 4.709084 5.898168 34 H 4.704726 2.636491 1.919519 2.479500 3.009344 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584704 5.821967 4.936893 5.688614 37 H 8.707629 6.489531 6.815488 6.306818 7.009123 38 H 10.311786 8.253932 8.534804 8.253647 8.805280 39 H 9.001697 7.130980 6.869981 7.025347 7.144841 40 H 7.110019 4.979860 4.552387 4.566397 4.737575 41 H 4.531325 3.894747 2.722406 3.780365 3.654291 42 H 5.438296 6.153166 5.413616 6.115859 6.037379 43 H 4.437382 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183678 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828118 7.187911 6.530276 10.534331 7.363074 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911648 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682276 9.047106 31 C 4.500106 6.782036 6.560217 11.426414 7.714703 32 H 7.059226 8.501377 7.732732 10.104693 8.038699 33 H 5.474131 7.182623 7.017618 11.440395 8.010768 34 H 2.470336 4.214153 3.203507 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268691 9.801407 6.920514 42 H 7.580115 9.971410 9.579858 13.921144 10.586347 43 H 6.474605 8.684663 8.601621 13.555061 9.809002 44 H 3.044617 4.662552 4.599606 9.535410 5.744026 45 H 2.631767 3.929843 3.455210 7.854336 4.314542 46 H 2.745160 4.782393 4.140475 8.473121 5.014397 47 H 2.699091 4.526506 4.395804 9.382227 5.560872 48 H 3.427878 5.713617 5.374972 10.150548 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885041 6.674443 27 C 8.706646 9.618978 9.369382 8.139040 7.046758 28 C 10.083633 11.000462 10.732928 9.484242 8.412847 29 C 10.820399 11.833981 11.694229 10.505098 9.356409 30 C 10.279633 11.387072 11.407666 10.316506 9.085677 31 C 8.923647 10.050474 10.126489 9.084970 7.825995 32 H 8.965998 9.529682 9.243945 8.345846 7.705020 33 H 8.978207 10.028543 10.214726 9.380378 8.252624 34 H 5.149243 6.027623 5.844138 4.703376 3.517870 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286418 9.087090 8.705363 7.418602 6.423743 42 H 11.894959 12.899879 12.734361 11.525823 10.396849 43 H 10.990513 12.148163 12.253523 11.212323 9.951658 44 H 6.707982 7.877716 8.206650 7.445512 6.197682 45 H 5.310506 6.356017 6.568136 5.796678 4.630909 46 H 6.362723 7.338458 7.212627 6.061730 4.842023 47 H 6.749215 7.894672 8.044744 7.085147 5.784568 48 H 7.780696 8.868326 8.852749 7.736733 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138638 5.137650 5.712874 6.259612 6.255180 33 H 3.393904 4.307509 4.737157 4.448521 3.558003 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938518 9.113531 37 H 8.326253 9.154250 10.513608 11.135762 10.472799 38 H 10.034497 10.646436 12.028829 12.830287 12.335239 39 H 8.101029 8.172769 9.469654 10.584646 10.536099 40 H 5.845621 6.097650 7.445854 8.444695 8.270172 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433337 5.668852 6.124756 5.451764 46 H 3.360044 3.611730 4.716619 5.485255 5.324348 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717594 0.000000 33 H 2.932033 4.152755 0.000000 34 H 4.416203 5.388307 5.246265 0.000000 35 H 2.804265 7.004587 4.399253 3.488744 0.000000 36 H 7.763669 9.348797 8.016685 5.250527 5.199778 37 H 9.098724 9.414851 9.050788 5.696800 6.828833 38 H 10.984094 10.351030 10.832928 7.057635 8.936630 39 H 9.377322 8.350081 9.752851 4.963907 8.038060 40 H 7.067247 7.169717 7.724683 2.690995 5.585011 41 H 3.358322 5.064648 5.006797 3.154352 4.414026 42 H 3.376736 6.943192 5.222290 6.904330 5.947167 43 H 2.129381 6.933897 3.785075 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533726 2.451193 45 H 4.130997 4.682284 3.705193 2.395457 3.255561 46 H 4.353280 7.438494 6.391975 2.552897 3.054031 47 H 4.500951 8.579686 6.691640 3.837270 2.508572 48 H 3.199570 7.595268 5.774933 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844795 10.138245 7.348360 5.422639 42 H 10.993722 12.213766 13.900959 11.566658 9.466213 43 H 9.610344 11.099115 13.062653 11.485669 9.182399 44 H 5.522563 6.719486 8.685155 7.983102 5.777172 45 H 4.826461 5.503156 7.206609 6.318467 4.272225 46 H 5.800013 6.802141 8.358513 6.287328 3.970841 47 H 5.429681 6.936617 8.818333 7.499774 5.133111 48 H 6.718207 8.072402 9.857015 7.990517 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816434 6.074742 4.766716 4.906403 48 H 3.315799 5.104004 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496383358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097862379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 907 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000071 0.000005714 0.000002231 2 9 0.000002891 0.000004299 0.000002026 3 9 -0.000002761 -0.000002430 -0.000001263 4 8 -0.000001048 -0.000001367 -0.000000674 5 7 0.000004656 -0.000001423 0.000000151 6 7 0.000004673 -0.000003683 -0.000000867 7 7 0.000007573 -0.000003165 -0.000000226 8 7 -0.000001461 0.000001247 0.000000385 9 7 -0.000003636 -0.000007474 -0.000003324 10 6 0.000006194 -0.000004595 -0.000001154 11 6 0.000006513 -0.000000857 0.000000370 12 6 0.000003083 0.000000554 0.000000599 13 6 0.000000273 0.000000802 0.000000397 14 6 -0.000001148 0.000003154 0.000001059 15 6 -0.000004058 0.000003402 0.000000815 16 6 -0.000000854 0.000003175 0.000001133 17 6 -0.000000212 0.000004037 0.000001533 18 6 -0.000001109 0.000001725 0.000000501 19 6 -0.000003211 -0.000005913 -0.000002662 20 6 -0.000001642 -0.000000235 -0.000000311 21 6 -0.000000865 -0.000000025 -0.000000141 22 6 -0.000001397 -0.000001872 -0.000000885 23 6 -0.000002685 -0.000003989 -0.000001852 24 6 -0.000003450 -0.000004218 -0.000002075 25 6 -0.000002951 -0.000002346 -0.000001264 26 6 0.000000116 0.000000862 0.000000390 27 6 -0.000001212 -0.000000886 -0.000000548 28 6 -0.000001412 -0.000000697 -0.000000475 29 6 -0.000000062 0.000001001 0.000000412 30 6 0.000001421 0.000002718 0.000001193 31 6 0.000001415 0.000002675 0.000001160 32 1 0.000006559 -0.000006725 -0.000001791 33 1 0.000006825 0.000000890 0.000001160 34 1 -0.000001343 -0.000001180 -0.000000616 35 1 -0.000000133 0.000004794 0.000001821 36 1 0.000000133 0.000004870 0.000001878 37 1 0.000000168 0.000001573 0.000000630 38 1 -0.000000783 -0.000001705 -0.000000752 39 1 -0.000004439 -0.000005861 -0.000002803 40 1 -0.000003522 -0.000002532 -0.000001394 41 1 -0.000002296 -0.000002282 -0.000001144 42 1 -0.000000195 0.000001044 0.000000406 43 1 0.000002420 0.000004163 0.000001912 44 1 0.000004088 0.000002361 0.000001400 45 1 0.000003149 0.000000070 0.000000419 46 1 -0.000005064 0.000001772 0.000000071 47 1 -0.000005015 0.000005052 0.000001343 48 1 -0.000004255 0.000003511 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007573 RMS 0.000002802 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 0.000000021 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.91D-11 DEPred=-2.99D-11 R= 6.39D-01 Trust test= 6.39D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.07317730D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.010695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706997 2 9 0 -1.697904 11.030887 3.033308 3 9 0 2.321189 9.169574 -0.074192 4 8 0 1.177294 8.315298 4.492413 5 7 0 1.079629 11.286694 4.980750 6 7 0 2.365462 11.070332 5.325370 7 7 0 2.158505 13.025115 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015017 12.028553 10 6 0 2.968284 12.140121 4.843977 11 6 0 0.977185 12.448410 4.315612 12 6 0 0.046908 10.313818 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262541 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525153 11.313041 20 6 0 0.069096 6.385301 8.712482 21 6 0 -0.209388 6.270674 10.078581 22 6 0 0.686353 5.659770 10.934054 23 6 0 1.889813 5.153193 10.432537 24 6 0 2.181385 5.264873 9.070366 25 6 0 1.275717 5.875520 8.223207 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995046 28 6 0 1.317747 9.627875 0.693663 29 6 0 0.424142 10.533346 0.153396 30 6 0 -0.604217 11.000349 0.960184 31 6 0 -0.697885 10.542417 2.259049 32 1 0 4.028989 12.289467 4.960067 33 1 0 0.037390 12.824336 3.946942 34 1 0 0.991750 7.853997 5.328314 35 1 0 -2.085140 8.975117 4.125329 36 1 0 -2.727348 7.232259 8.982047 37 1 0 -1.127610 6.672415 10.482503 38 1 0 0.464461 5.577835 11.987986 39 1 0 3.110703 4.872372 8.683958 40 1 0 1.494923 5.956753 7.169171 41 1 0 1.937662 8.464637 2.381740 42 1 0 0.534643 10.864774 -0.868140 43 1 0 -1.328739 11.713581 0.596322 44 1 0 -0.907561 10.831536 5.209472 45 1 0 0.199145 9.921066 6.243318 46 1 0 -0.412139 6.452175 3.721681 47 1 0 -2.178085 6.518171 3.627624 48 1 0 -1.197704 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215469 4.784576 0.000000 5 N 5.382609 3.401861 5.619262 3.012839 0.000000 6 N 6.202015 4.665410 5.724519 3.113803 1.348681 7 N 7.487689 4.498643 5.767303 4.819114 2.185702 8 N 2.551100 5.225486 7.390684 2.793616 4.523583 9 N 9.328367 12.568306 13.214506 9.002488 10.430056 10 C 7.364411 5.126620 5.781978 4.237984 2.077032 11 C 6.296986 3.287823 5.641586 4.141729 1.342568 12 C 3.966837 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991131 5.463720 2.909595 5.033113 16 C 1.731159 4.206428 7.104368 2.955923 4.301197 17 C 1.711866 6.243505 9.474279 4.990787 5.951770 18 C 2.538383 6.275045 8.760622 4.097410 5.467150 19 C 8.171579 11.458479 12.308098 7.974151 9.425912 20 C 3.975438 7.546971 9.488400 4.770951 6.242648 21 C 4.688189 8.631986 10.857543 6.108080 7.267041 22 C 6.059616 9.846592 11.669314 6.984811 8.201144 23 C 6.749029 10.107799 11.256498 6.766954 8.246102 24 C 6.283988 9.205536 9.944304 5.592043 7.362143 25 C 4.971897 7.896537 8.988362 4.458815 6.311322 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833866 2.344125 3.602732 4.781205 4.368327 31 C 5.531242 1.355772 4.055061 3.669369 3.334841 32 H 8.283911 6.172012 6.163934 4.913744 3.115238 33 H 6.208889 2.657523 5.894281 4.682770 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442361 7.132799 10.547814 6.047811 6.851415 37 H 4.410464 8.649395 11.383050 6.625166 7.512174 38 H 6.753030 10.705039 12.721799 8.011582 9.059297 39 H 7.106786 9.642607 9.787465 5.758547 7.680009 40 H 4.915182 7.283292 7.966884 3.581711 5.776671 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498127 2.587625 5.970624 5.889358 43 H 7.269942 2.557587 4.499282 5.745263 5.020526 44 H 3.696812 2.323806 6.411244 3.345481 2.051440 45 H 3.624956 3.890329 6.706619 2.569228 2.057734 46 H 4.223789 4.805378 5.409620 2.567402 5.213751 47 H 3.538336 4.576942 6.401317 3.903344 5.931481 48 H 4.648442 3.724837 4.678732 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688093 0.000000 9 N 9.807046 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863060 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289168 9.910077 3.468047 13 C 3.198290 4.419694 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287435 6.726709 16 C 4.971809 6.463476 1.301537 8.865643 6.189132 17 C 6.463532 8.097461 2.300814 7.744381 7.716026 18 C 5.740912 7.617431 1.376349 6.843735 7.045180 19 C 8.882502 11.095714 6.465056 1.159414 9.992912 20 C 6.220558 8.289058 2.455743 5.377781 7.515888 21 C 7.229078 9.254618 3.729607 4.819514 8.482280 22 C 7.971883 10.079862 4.867800 3.501349 9.181023 23 C 7.830832 10.036750 5.070825 2.586423 9.011785 24 C 6.911023 9.155714 4.228668 3.501567 8.108675 25 C 6.047403 8.245426 2.849236 4.820622 7.316366 26 C 3.621265 4.165706 4.409947 11.310340 4.258542 27 C 4.000676 4.543391 5.167414 11.524346 4.469964 28 C 4.962973 4.962431 6.510102 12.848676 5.124525 29 C 5.550351 5.068327 7.178616 13.908594 5.572785 30 C 5.280032 4.722882 6.658384 13.739974 5.398675 31 C 4.366362 4.258658 5.336321 12.503019 4.761860 32 H 2.094531 2.144697 6.883058 10.891934 1.077440 33 H 3.224362 2.147002 6.088921 12.467796 3.140536 34 H 3.497414 5.417405 1.961282 8.143396 4.744694 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351109 8.954527 3.340556 7.705690 8.582014 37 H 7.624910 9.511913 4.075901 5.620154 8.858055 38 H 8.841480 10.899547 5.825720 3.483166 10.018463 39 H 7.088738 9.347389 4.861795 3.484089 8.221065 40 H 5.505101 7.690764 2.492031 5.631990 6.768409 41 H 3.954443 4.918944 4.919412 10.749317 4.542463 42 H 6.461712 5.754151 8.247089 14.916443 6.338564 43 H 6.035295 5.191629 7.413519 14.629793 6.057138 44 H 3.283768 3.899719 3.763643 10.633757 4.107086 45 H 2.618467 4.195365 2.695702 8.930891 3.814511 46 H 5.622656 7.074744 2.924620 9.531932 6.711150 47 H 6.651942 7.841406 3.442837 10.486339 7.718222 48 H 5.879873 6.795544 4.132802 11.228141 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682938 18 C 6.703045 4.263526 4.238386 3.656512 4.326010 19 C 10.730365 8.835952 8.881157 8.881419 9.192109 20 C 7.544428 5.242692 5.249812 4.912712 5.438182 21 C 8.531365 6.310002 6.508867 6.131032 6.725123 22 C 9.485462 7.381150 7.567838 7.321307 7.829407 23 C 9.563987 7.548625 7.585021 7.508312 7.869308 24 C 8.698333 6.686769 6.541379 6.558234 6.809043 25 C 7.652537 5.486601 5.287189 5.200070 5.508848 26 C 3.289657 2.527684 1.516853 2.516192 3.004262 27 C 4.022741 3.635860 2.525835 3.555050 3.567977 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072574 5.081127 30 C 3.982036 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563623 33 H 1.077243 2.824365 3.702393 4.709083 5.898163 34 H 4.704722 2.636492 1.919519 2.479500 3.009344 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584702 5.821966 4.936893 5.688615 37 H 8.707631 6.489531 6.815487 6.306818 7.009122 38 H 10.311790 8.253935 8.534804 8.253647 8.805278 39 H 9.001706 7.130991 6.869984 7.025346 7.144834 40 H 7.110026 4.979870 4.552391 4.566396 4.737568 41 H 4.531316 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437384 5.042180 4.676268 5.095393 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134554 45 H 3.272440 1.087349 2.157230 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739271 29 C 6.522922 8.911647 8.507850 12.898827 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059222 8.501366 7.732724 10.104687 8.038691 33 H 5.474134 7.182629 7.017625 11.440406 8.010776 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801403 6.920511 42 H 7.580115 9.971409 9.579858 13.921142 10.586346 43 H 6.474606 8.684664 8.601622 13.555064 9.809004 44 H 3.044621 4.662555 4.599613 9.535422 5.744035 45 H 2.631765 3.929839 3.455211 7.854346 4.314547 46 H 2.745160 4.782394 4.140474 8.473115 5.014394 47 H 2.699091 4.526507 4.395802 9.382219 5.560868 48 H 3.427878 5.713618 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618976 9.369380 8.139039 7.046756 28 C 10.083631 11.000460 10.732926 9.484240 8.412846 29 C 10.820398 11.833980 11.694228 10.505097 9.356409 30 C 10.279634 11.387073 11.407668 10.316507 9.085678 31 C 8.923648 10.050476 10.126491 9.084972 7.825997 32 H 8.965985 9.529670 9.243939 8.345844 7.705019 33 H 8.978216 10.028553 10.214736 9.380387 8.252632 34 H 5.149240 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705359 7.418600 6.423741 42 H 11.894958 12.899878 12.734360 11.525821 10.396848 43 H 10.990514 12.148165 12.253525 11.212325 9.951660 44 H 6.707989 7.877725 8.206661 7.445524 6.197693 45 H 5.310509 6.356022 6.568145 5.796690 4.630920 46 H 6.362721 7.338454 7.212622 6.061723 4.842017 47 H 6.749212 7.894667 8.044737 7.085138 5.784560 48 H 7.780694 8.868324 8.852745 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138648 5.137662 5.712890 6.259631 6.255197 33 H 3.393892 4.307494 4.737141 4.448506 3.557992 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326252 9.154247 10.513606 11.135761 10.472799 38 H 10.034497 10.646433 12.028826 12.830286 12.335240 39 H 8.101030 8.172768 9.469652 10.584646 10.536101 40 H 5.845623 6.097650 7.445853 8.444695 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485251 5.324345 47 H 3.995952 4.611065 5.522611 5.912992 5.448139 48 H 2.664145 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388304 5.246261 0.000000 35 H 2.804266 7.004590 4.399254 3.488744 0.000000 36 H 7.763670 9.348784 8.016693 5.250525 5.199778 37 H 9.098724 9.414834 9.050796 5.696796 6.828834 38 H 10.984095 10.351015 10.832938 7.057633 8.936631 39 H 9.377324 8.350085 9.752861 4.963910 8.038060 40 H 7.067250 7.169721 7.724691 2.690999 5.585011 41 H 3.358322 5.064656 5.006782 3.154351 4.414026 42 H 3.376736 6.943213 5.222275 6.904329 5.947167 43 H 2.129381 6.933915 3.785068 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533729 2.451193 45 H 4.130997 4.682282 3.705196 2.395460 3.255557 46 H 4.353277 7.438494 6.391968 2.552896 3.054031 47 H 4.500950 8.579688 6.691637 3.837269 2.508573 48 H 3.199568 7.595275 5.774925 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844791 10.138240 7.348357 5.422638 42 H 10.993722 12.213765 13.900958 11.566657 9.466212 43 H 9.610345 11.099116 13.062655 11.485671 9.182400 44 H 5.522566 6.719492 8.685164 7.983115 5.777184 45 H 4.826456 5.503154 7.206612 6.318482 4.272239 46 H 5.800015 6.802141 8.358510 6.287319 3.970832 47 H 5.429682 6.936617 8.818329 7.499763 5.133101 48 H 6.718208 8.072402 9.857013 7.990511 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436916 6.187925 4.651641 4.331919 47 H 4.720205 6.816432 6.074740 4.766717 4.906401 48 H 3.315800 5.104001 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495055778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096534826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000111 0.000005697 0.000002211 2 9 0.000002910 0.000004311 0.000002007 3 9 -0.000002748 -0.000002434 -0.000001284 4 8 -0.000001098 -0.000001336 -0.000000646 5 7 0.000004843 -0.000001210 0.000000019 6 7 0.000004677 -0.000003754 -0.000000878 7 7 0.000007381 -0.000003125 -0.000000282 8 7 -0.000001482 0.000001290 0.000000295 9 7 -0.000003629 -0.000007476 -0.000003298 10 6 0.000006230 -0.000004779 -0.000001065 11 6 0.000006363 -0.000000836 0.000000479 12 6 0.000003113 0.000000531 0.000000588 13 6 0.000000286 0.000000767 0.000000326 14 6 -0.000001158 0.000003165 0.000001098 15 6 -0.000004053 0.000003409 0.000000836 16 6 -0.000000872 0.000003162 0.000001107 17 6 -0.000000295 0.000004037 0.000001521 18 6 -0.000001089 0.000001726 0.000000527 19 6 -0.000003339 -0.000005818 -0.000002811 20 6 -0.000001627 -0.000000240 -0.000000282 21 6 -0.000000865 -0.000000047 -0.000000084 22 6 -0.000001294 -0.000001924 -0.000000933 23 6 -0.000002638 -0.000004018 -0.000001823 24 6 -0.000003458 -0.000004230 -0.000001942 25 6 -0.000002881 -0.000002379 -0.000001257 26 6 0.000000165 0.000000860 0.000000352 27 6 -0.000001256 -0.000000873 -0.000000505 28 6 -0.000001380 -0.000000752 -0.000000413 29 6 -0.000000061 0.000001030 0.000000375 30 6 0.000001383 0.000002749 0.000001200 31 6 0.000001415 0.000002636 0.000001208 32 1 0.000006622 -0.000006720 -0.000001804 33 1 0.000006872 0.000000882 0.000001201 34 1 -0.000001322 -0.000001187 -0.000000614 35 1 -0.000000124 0.000004775 0.000001832 36 1 0.000000123 0.000004868 0.000001906 37 1 0.000000150 0.000001574 0.000000629 38 1 -0.000000799 -0.000001702 -0.000000768 39 1 -0.000004462 -0.000005836 -0.000002806 40 1 -0.000003521 -0.000002519 -0.000001414 41 1 -0.000002320 -0.000002267 -0.000001163 42 1 -0.000000192 0.000001055 0.000000382 43 1 0.000002423 0.000004171 0.000001909 44 1 0.000004087 0.000002349 0.000001395 45 1 0.000003150 0.000000086 0.000000424 46 1 -0.000005072 0.000001771 0.000000067 47 1 -0.000005016 0.000005050 0.000001340 48 1 -0.000004256 0.000003511 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002802 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 0.000000031 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.23D-11 DEPred=-1.01D-12 R=-2.20D+01 Trust test=-2.20D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.03476822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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-0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.127338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103198 6.706987 2 9 0 -1.697889 11.030898 3.033326 3 9 0 2.321179 9.169578 -0.074202 4 8 0 1.177292 8.315276 4.492401 5 7 0 1.079642 11.286681 4.980745 6 7 0 2.365485 11.070308 5.325319 7 7 0 2.158497 13.025117 4.211847 8 7 0 -0.480523 7.326302 6.511775 9 7 0 3.577080 4.015051 12.028575 10 6 0 2.968295 12.140106 4.843930 11 6 0 0.977178 12.448414 4.315639 12 6 0 0.046926 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262553 7.089613 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170533 7.374857 8.072304 18 6 0 -0.877213 7.027835 7.795477 19 6 0 2.820744 4.525180 11.313058 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209404 6.270659 10.078578 22 6 0 0.686338 5.659764 10.934057 23 6 0 1.889811 5.153210 10.432548 24 6 0 2.181396 5.264904 9.070382 25 6 0 1.275726 5.875541 8.223218 26 6 0 0.192785 9.629638 2.811921 27 6 0 1.221350 9.171547 1.995040 28 6 0 1.317742 9.627880 0.693660 29 6 0 0.424143 10.533363 0.153403 30 6 0 -0.604210 11.000368 0.960199 31 6 0 -0.697877 10.542426 2.259060 32 1 0 4.029004 12.289446 4.959988 33 1 0 0.037372 12.824351 3.947008 34 1 0 0.991751 7.853979 5.328304 35 1 0 -2.085137 8.975122 4.125331 36 1 0 -2.727361 7.232232 8.982034 37 1 0 -1.127636 6.672381 10.482495 38 1 0 0.464436 5.577818 11.987986 39 1 0 3.110724 4.872421 8.683980 40 1 0 1.494942 5.956785 7.169184 41 1 0 1.937654 8.464625 2.381726 42 1 0 0.534644 10.864798 -0.868130 43 1 0 -1.328727 11.713608 0.596345 44 1 0 -0.907544 10.831519 5.209492 45 1 0 0.199176 9.921044 6.243318 46 1 0 -0.412156 6.452168 3.721671 47 1 0 -2.178102 6.518179 3.627616 48 1 0 -1.197714 7.387442 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382628 3.401844 5.619255 3.012849 0.000000 6 N 6.202049 4.665382 5.724471 3.113800 1.348681 7 N 7.487701 4.498615 5.767310 4.819136 2.185702 8 N 2.551100 5.225478 7.390690 2.793617 4.523579 9 N 9.328367 12.568290 13.214524 9.002490 10.430038 10 C 7.364438 5.126588 5.781939 4.237993 2.077032 11 C 6.296991 3.287806 5.641614 4.141753 1.342568 12 C 3.966853 2.903771 5.893347 2.414964 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752965 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301201 17 C 1.711866 6.243503 9.474284 4.990795 5.951785 18 C 2.538383 6.275039 8.760630 4.097415 5.467154 19 C 8.171579 11.458463 12.308114 7.974153 9.425896 20 C 3.975438 7.546961 9.488411 4.770955 6.242645 21 C 4.688188 8.631978 10.857556 6.108090 7.267050 22 C 6.059615 9.846581 11.669330 6.984820 8.201147 23 C 6.749029 10.107784 11.256513 6.766956 8.246090 24 C 6.283989 9.205519 9.944317 5.592039 7.362119 25 C 4.971899 7.896523 8.988372 4.458810 6.311300 26 C 5.204127 2.363726 3.615442 2.349641 2.869861 27 C 6.352223 3.613472 2.343372 2.640446 3.661735 28 C 7.503066 4.066513 1.344076 4.021578 4.602978 29 C 7.740953 3.611719 2.347437 4.930927 4.929543 30 C 6.833868 2.344125 3.602732 4.781205 4.368309 31 C 5.531245 1.355772 4.055061 3.669369 3.334825 32 H 8.283945 6.171975 6.163872 4.913748 3.115238 33 H 6.208879 2.657522 5.894343 4.682801 2.125880 34 H 4.138696 4.753305 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132798 10.547819 6.047819 6.851433 37 H 4.410462 8.649391 11.383065 6.625181 7.512196 38 H 6.753029 10.705030 12.721817 8.011594 9.059306 39 H 7.106788 9.642588 9.787477 5.758537 7.679973 40 H 4.915185 7.283276 7.966891 3.581696 5.776637 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269943 2.557587 4.499282 5.745263 5.020505 44 H 3.696817 2.323811 6.411250 3.345480 2.051439 45 H 3.624988 3.890332 6.706613 2.569225 2.057735 46 H 4.223778 4.805382 5.409629 2.567399 5.213754 47 H 3.538319 4.576944 6.401320 3.903342 5.931480 48 H 4.648432 3.724843 4.678733 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688093 0.000000 9 N 9.807051 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863068 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289155 9.910050 3.468047 13 C 3.198278 4.419699 2.953874 9.960630 4.224015 14 C 4.643562 5.818265 2.463259 10.008175 5.715088 15 C 5.691013 6.889052 3.133088 10.287455 6.726702 16 C 4.971821 6.463479 1.301537 8.865644 6.189141 17 C 6.463571 8.097473 2.300814 7.744381 7.716058 18 C 5.740937 7.617437 1.376349 6.843735 7.045202 19 C 8.882510 11.095706 6.465057 1.159414 9.992922 20 C 6.220579 8.289060 2.455743 5.377781 7.515908 21 C 7.229119 9.254631 3.729608 4.819514 8.482318 22 C 7.971917 10.079870 4.867801 3.501348 9.181057 23 C 7.830843 10.036745 5.070826 2.586422 9.011798 24 C 6.911013 9.155698 4.228669 3.501567 8.108669 25 C 6.047396 8.245412 2.849237 4.820622 7.316361 26 C 3.621232 4.165705 4.409946 11.310338 4.258516 27 C 4.000636 4.543399 5.167417 11.524354 4.469936 28 C 4.962924 4.962431 6.510106 12.848686 5.124484 29 C 5.550299 5.068311 7.178618 13.908598 5.572734 30 C 5.279985 4.722856 6.658383 13.739970 5.398625 31 C 4.366324 4.258639 5.336318 12.503012 4.761822 32 H 2.094531 2.144697 6.883071 10.891958 1.077440 33 H 3.224363 2.147002 6.088907 12.467759 3.140536 34 H 3.497417 5.417420 1.961284 8.143397 4.744705 35 H 5.063379 5.866718 3.314892 10.914406 6.005887 36 H 7.351154 8.954542 3.340556 7.705689 8.582052 37 H 7.624967 9.511937 4.075903 5.620153 8.858108 38 H 8.841525 10.899562 5.825721 3.483165 10.018506 39 H 7.088709 9.347362 4.861796 3.484090 8.221041 40 H 5.505070 7.690739 2.492032 5.631990 6.768384 41 H 3.954411 4.918963 4.919418 10.749331 4.542447 42 H 6.461658 5.754132 8.247092 14.916449 6.338509 43 H 6.035249 5.191593 7.413516 14.629785 6.057085 44 H 3.283771 3.899715 3.763620 10.633718 4.107086 45 H 2.618477 4.195365 2.695690 8.930856 3.814517 46 H 5.622649 7.074756 2.924631 9.531956 6.711150 47 H 6.651936 7.841406 3.442850 10.486366 7.718217 48 H 5.879852 6.795544 4.132809 11.228161 6.761071 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644514 4.772228 3.903888 4.682933 18 C 6.703039 4.263520 4.238386 3.656512 4.326014 19 C 10.730343 8.835927 8.881151 8.881422 9.192127 20 C 7.544416 5.242678 5.249810 4.912713 5.438192 21 C 8.531360 6.309998 6.508870 6.131033 6.725129 22 C 9.485453 7.381140 7.567839 7.321309 7.829417 23 C 9.563968 7.548602 7.585016 7.508315 7.869325 24 C 8.698307 6.686737 6.541370 6.558237 6.809064 25 C 7.652514 5.486572 5.287179 5.200073 5.508868 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022767 3.635859 2.525835 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982035 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118963 6.635839 7.563612 33 H 1.077243 2.824366 3.702415 4.709088 5.898181 34 H 4.704736 2.636488 1.919518 2.479502 3.009346 35 H 4.634410 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584711 5.821971 4.936893 5.688610 37 H 8.707636 6.489538 6.815495 6.306819 7.009123 38 H 10.311785 8.253929 8.534807 8.253648 8.805285 39 H 9.001672 7.130950 6.869970 7.025349 7.144861 40 H 7.109996 4.979831 4.552375 4.566399 4.737595 41 H 4.531347 3.894747 2.722407 3.780365 3.654291 42 H 5.438302 6.153164 5.413616 6.115860 6.037383 43 H 4.437374 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087349 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722771 10.258216 6.734810 27 C 4.828119 7.187914 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877212 8.739278 29 C 6.522923 8.911649 8.507852 12.898831 9.517895 30 C 5.829170 8.135093 7.910536 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059235 8.501409 7.732756 10.104712 8.038723 33 H 5.474125 7.182611 7.017605 11.440371 8.010751 34 H 2.470339 4.214159 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825385 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971411 9.579860 13.921148 10.586349 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044609 4.662547 4.599593 9.535384 5.744008 45 H 2.631774 3.929858 3.455210 7.854313 4.314532 46 H 2.745160 4.782390 4.140479 8.473138 5.014407 47 H 2.699092 4.526501 4.395808 9.382245 5.560882 48 H 3.427878 5.713614 5.374975 10.150561 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885037 6.674439 27 C 8.706653 9.618986 9.369388 8.139043 7.046759 28 C 10.083640 11.000470 10.732934 9.484246 8.412850 29 C 10.820403 11.833985 11.694231 10.505099 9.356410 30 C 10.279634 11.387072 11.407664 10.316502 9.085673 31 C 8.923647 10.050473 10.126485 9.084963 7.825989 32 H 8.966039 9.529722 9.243967 8.345849 7.705023 33 H 8.978192 10.028525 10.214703 9.380354 8.252602 34 H 5.149250 6.027629 5.844140 4.703372 3.517866 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289053 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286428 9.087101 8.705372 7.418608 6.423748 42 H 11.894963 12.899884 12.734365 11.525825 10.396850 43 H 10.990511 12.148161 12.253519 11.212317 9.951653 44 H 6.707968 7.877699 8.206626 7.445483 6.197655 45 H 5.310506 6.356010 6.568115 5.796648 4.630881 46 H 6.362729 7.338467 7.212643 6.061750 4.842042 47 H 6.749219 7.894680 8.044760 7.085169 5.784589 48 H 7.780700 8.868333 8.852761 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138614 5.137619 5.712830 6.259561 6.255134 33 H 3.393932 4.307546 4.737198 4.448556 3.558029 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234992 8.256595 9.528858 9.938519 9.113532 37 H 8.326259 9.154259 10.513616 11.135768 10.472801 38 H 10.034501 10.646445 12.028837 12.830292 12.335240 39 H 8.101022 8.172769 9.469657 10.584646 10.536094 40 H 5.845614 6.097649 7.445854 8.444694 8.270167 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176232 5.237014 4.263451 45 H 3.443755 4.433334 5.668848 6.124754 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717560 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004578 4.399251 3.488745 0.000000 36 H 7.763670 9.348836 8.016672 5.250534 5.199777 37 H 9.098726 9.414905 9.050777 5.696811 6.828832 38 H 10.984094 10.351079 10.832910 7.057643 8.936629 39 H 9.377313 8.350067 9.752825 4.963899 8.038060 40 H 7.067240 7.169701 7.724661 2.690982 5.585012 41 H 3.358322 5.064626 5.006835 3.154354 4.414025 42 H 3.376736 6.943136 5.222325 6.904331 5.947166 43 H 2.129381 6.933849 3.785092 6.532442 4.530476 44 H 2.971967 5.153378 2.541282 3.533721 2.451192 45 H 4.130997 4.682290 3.705187 2.395451 3.255568 46 H 4.353283 7.438490 6.391992 2.552899 3.054031 47 H 4.500953 8.579679 6.691647 3.837273 2.508572 48 H 3.199574 7.595250 5.774952 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844807 10.138258 7.348363 5.422639 42 H 10.993723 12.213772 13.900965 11.566659 9.466213 43 H 9.610343 11.099116 13.062651 11.485662 9.182393 44 H 5.522560 6.719481 8.685141 7.983069 5.777141 45 H 4.826479 5.503168 7.206607 6.318429 4.272188 46 H 5.800009 6.802143 8.358521 6.287352 3.970865 47 H 5.429674 6.936615 8.818338 7.499801 5.133139 48 H 6.718203 8.072402 9.857020 7.990536 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715571 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906408 48 H 3.315796 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498436173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099915134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000016 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000129 0.000005702 0.000002222 2 9 0.000002899 0.000004269 0.000002038 3 9 -0.000002788 -0.000002419 -0.000001248 4 8 -0.000001029 -0.000001326 -0.000000643 5 7 0.000004628 -0.000001184 0.000000274 6 7 0.000004596 -0.000003808 -0.000000991 7 7 0.000007359 -0.000003041 -0.000000232 8 7 -0.000001403 0.000001238 0.000000316 9 7 -0.000003604 -0.000007487 -0.000003315 10 6 0.000006262 -0.000004656 -0.000001036 11 6 0.000006571 -0.000001074 0.000000178 12 6 0.000003180 0.000000670 0.000000653 13 6 0.000000212 0.000000780 0.000000335 14 6 -0.000001115 0.000003194 0.000001074 15 6 -0.000004067 0.000003368 0.000000783 16 6 -0.000000994 0.000003235 0.000001107 17 6 -0.000000225 0.000004074 0.000001548 18 6 -0.000001116 0.000001691 0.000000540 19 6 -0.000003251 -0.000005911 -0.000002657 20 6 -0.000001641 -0.000000234 -0.000000287 21 6 -0.000000876 -0.000000020 -0.000000124 22 6 -0.000001439 -0.000001852 -0.000000862 23 6 -0.000002634 -0.000004008 -0.000001859 24 6 -0.000003442 -0.000004220 -0.000002104 25 6 -0.000002933 -0.000002353 -0.000001277 26 6 0.000000158 0.000000840 0.000000319 27 6 -0.000001326 -0.000000844 -0.000000452 28 6 -0.000001290 -0.000000772 -0.000000530 29 6 -0.000000109 0.000001026 0.000000420 30 6 0.000001327 0.000002754 0.000001262 31 6 0.000001493 0.000002613 0.000001166 32 1 0.000006610 -0.000006721 -0.000001768 33 1 0.000006907 0.000000882 0.000001180 34 1 -0.000001344 -0.000001190 -0.000000625 35 1 -0.000000098 0.000004769 0.000001825 36 1 0.000000127 0.000004859 0.000001889 37 1 0.000000174 0.000001575 0.000000620 38 1 -0.000000782 -0.000001705 -0.000000755 39 1 -0.000004446 -0.000005863 -0.000002801 40 1 -0.000003533 -0.000002534 -0.000001405 41 1 -0.000002298 -0.000002276 -0.000001143 42 1 -0.000000180 0.000001051 0.000000369 43 1 0.000002432 0.000004162 0.000001899 44 1 0.000004107 0.000002360 0.000001427 45 1 0.000003127 0.000000036 0.000000402 46 1 -0.000005069 0.000001772 0.000000066 47 1 -0.000005012 0.000005066 0.000001352 48 1 -0.000004253 0.000003509 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007487 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000030 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= -7.73D-12 DEPred=-1.13D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.93699168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85098 -0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00002 -0.00002 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00002 -0.00002 2.79721 D16 0.75027 -0.00000 0.00000 -0.00002 -0.00002 0.75024 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.140251D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706996 2 9 0 -1.697902 11.030889 3.033310 3 9 0 2.321186 9.169573 -0.074194 4 8 0 1.177294 8.315296 4.492412 5 7 0 1.079632 11.286693 4.980749 6 7 0 2.365465 11.070329 5.325364 7 7 0 2.158506 13.025114 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577079 4.015021 12.028556 10 6 0 2.968287 12.140119 4.843971 11 6 0 0.977186 12.448410 4.315613 12 6 0 0.046911 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262543 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525156 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209392 6.270669 10.078580 22 6 0 0.686349 5.659766 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181388 5.264880 9.070369 25 6 0 1.275720 5.875525 8.223210 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424141 10.533347 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697884 10.542418 2.259050 32 1 0 4.028992 12.289464 4.960058 33 1 0 0.037389 12.824337 3.946947 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085139 8.975119 4.125329 36 1 0 -2.727350 7.232255 8.982045 37 1 0 -1.127616 6.672404 10.482501 38 1 0 0.464454 5.577827 11.987985 39 1 0 3.110708 4.872383 8.683962 40 1 0 1.494928 5.956762 7.169174 41 1 0 1.937660 8.464636 2.381738 42 1 0 0.534642 10.864776 -0.868139 43 1 0 -1.328739 11.713584 0.596325 44 1 0 -0.907558 10.831535 5.209475 45 1 0 0.199149 9.921064 6.243318 46 1 0 -0.412140 6.452175 3.721680 47 1 0 -2.178087 6.518172 3.627624 48 1 0 -1.197706 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382613 3.401859 5.619262 3.012840 0.000000 6 N 6.202020 4.665407 5.724514 3.113802 1.348681 7 N 7.487692 4.498640 5.767304 4.819116 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002489 10.430055 10 C 7.364415 5.126617 5.781974 4.237985 2.077032 11 C 6.296988 3.287820 5.641588 4.141731 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991131 5.463719 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243505 9.474280 4.990789 5.951773 18 C 2.538383 6.275044 8.760623 4.097411 5.467151 19 C 8.171579 11.458477 12.308100 7.974152 9.425911 20 C 3.975438 7.546970 9.488402 4.770952 6.242648 21 C 4.688189 8.631986 10.857545 6.108083 7.267046 22 C 6.059615 9.846591 11.669317 6.984814 8.201147 23 C 6.749029 10.107797 11.256501 6.766954 8.246102 24 C 6.283988 9.205533 9.944306 5.592043 7.362139 25 C 4.971898 7.896534 8.988363 4.458814 6.311318 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602986 29 C 7.740951 3.611719 2.347437 4.930927 4.929556 30 C 6.833866 2.344125 3.602732 4.781205 4.368325 31 C 5.531243 1.355772 4.055061 3.669369 3.334839 32 H 8.283916 6.172008 6.163929 4.913744 3.115238 33 H 6.208889 2.657522 5.894286 4.682773 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348669 4.011345 36 H 2.442361 7.132799 10.547814 6.047812 6.851419 37 H 4.410463 8.649396 11.383054 6.625170 7.512182 38 H 6.753030 10.705040 12.721803 8.011585 9.059302 39 H 7.106786 9.642603 9.787466 5.758545 7.680002 40 H 4.915183 7.283288 7.966884 3.581708 5.776663 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889356 43 H 7.269942 2.557587 4.499282 5.745263 5.020524 44 H 3.696814 2.323806 6.411245 3.345481 2.051440 45 H 3.624961 3.890329 6.706619 2.569227 2.057734 46 H 4.223788 4.805378 5.409620 2.567402 5.213751 47 H 3.538334 4.576942 6.401316 3.903344 5.931481 48 H 4.648440 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688093 0.000000 9 N 9.807047 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863062 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198288 4.419694 2.953877 9.960636 4.224019 14 C 4.643566 5.818266 2.463258 10.008173 5.715091 15 C 5.691022 6.889049 3.133080 10.287437 6.726708 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463537 8.097464 2.300814 7.744381 7.716030 18 C 5.740915 7.617433 1.376349 6.843735 7.045184 19 C 8.882504 11.095714 6.465056 1.159414 9.992914 20 C 6.220561 8.289059 2.455743 5.377781 7.515891 21 C 7.229086 9.254624 3.729607 4.819514 8.482288 22 C 7.971890 10.079866 4.867800 3.501349 9.181031 23 C 7.830834 10.036750 5.070825 2.586423 9.011787 24 C 6.911020 9.155710 4.228668 3.501567 8.108672 25 C 6.047400 8.245422 2.849236 4.820622 7.316363 26 C 3.621262 4.165706 4.409947 11.310340 4.258539 27 C 4.000672 4.543392 5.167414 11.524348 4.469961 28 C 4.962968 4.962431 6.510103 12.848678 5.124521 29 C 5.550346 5.068326 7.178616 13.908595 5.572780 30 C 5.280027 4.722879 6.658384 13.739974 5.398670 31 C 4.366358 4.258656 5.336320 12.503018 4.761856 32 H 2.094531 2.144697 6.883059 10.891937 1.077440 33 H 3.224362 2.147002 6.088920 12.467792 3.140536 34 H 3.497414 5.417406 1.961282 8.143397 4.744695 35 H 5.063385 5.866726 3.314893 10.914407 6.005896 36 H 7.351115 8.954531 3.340556 7.705690 8.582020 37 H 7.624921 9.511922 4.075902 5.620154 8.858067 38 H 8.841490 10.899553 5.825721 3.483166 10.018472 39 H 7.088731 9.347382 4.861795 3.484089 8.221058 40 H 5.505092 7.690757 2.492031 5.631990 6.768401 41 H 3.954440 4.918946 4.919412 10.749319 4.542462 42 H 6.461706 5.754149 8.247089 14.916444 6.338559 43 H 6.035290 5.191625 7.413518 14.629792 6.057133 44 H 3.283768 3.899718 3.763641 10.633753 4.107086 45 H 2.618468 4.195365 2.695701 8.930887 3.814511 46 H 5.622655 7.074745 2.924622 9.531935 6.711150 47 H 6.651941 7.841406 3.442838 10.486341 7.718222 48 H 5.879871 6.795544 4.132802 11.228144 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772224 3.903889 4.682937 18 C 6.703045 4.263526 4.238387 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192111 20 C 7.544428 5.242691 5.249812 4.912712 5.438183 21 C 8.531368 6.310005 6.508869 6.131032 6.725123 22 C 9.485465 7.381151 7.567839 7.321308 7.829408 23 C 9.563986 7.548623 7.585021 7.508313 7.869310 24 C 8.698329 6.686764 6.541378 6.558235 6.809046 25 C 7.652533 5.486597 5.287187 5.200070 5.508850 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567976 28 C 4.603252 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081126 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824365 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009344 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584704 5.821967 4.936893 5.688614 37 H 8.707637 6.489536 6.815490 6.306819 7.009121 38 H 10.311795 8.253938 8.534806 8.253647 8.805278 39 H 9.001699 7.130984 6.869982 7.025346 7.144838 40 H 7.110018 4.979862 4.552387 4.566396 4.737573 41 H 4.531318 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466907 7.874885 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059224 8.501372 7.732729 10.104690 8.038695 33 H 5.474133 7.182629 7.017624 11.440403 8.010775 34 H 2.470336 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268690 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684664 8.601621 13.555063 9.809003 44 H 3.044620 4.662556 4.599611 9.535418 5.744033 45 H 2.631766 3.929842 3.455212 7.854343 4.314547 46 H 2.745160 4.782394 4.140474 8.473118 5.014396 47 H 2.699091 4.526505 4.395802 9.382221 5.560869 48 H 3.427878 5.713617 5.374972 10.150546 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706646 9.618978 9.369382 8.139039 7.046756 28 C 10.083633 11.000462 10.732927 9.484241 8.412846 29 C 10.820400 11.833981 11.694229 10.505097 9.356408 30 C 10.279635 11.387074 11.407668 10.316506 9.085676 31 C 8.923649 10.050477 10.126490 9.084970 7.825995 32 H 8.965995 9.529679 9.243943 8.345842 7.705017 33 H 8.978217 10.028553 10.214734 9.380382 8.252628 34 H 5.149243 6.027624 5.844139 4.703376 3.517870 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087089 8.705361 7.418600 6.423741 42 H 11.894959 12.899880 12.734361 11.525821 10.396848 43 H 10.990515 12.148166 12.253525 11.212324 9.951658 44 H 6.707989 7.877724 8.206657 7.445518 6.197688 45 H 5.310511 6.356023 6.568142 5.796684 4.630914 46 H 6.362722 7.338455 7.212625 6.061727 4.842021 47 H 6.749211 7.894667 8.044739 7.085142 5.784564 48 H 7.780695 8.868325 8.852747 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137658 5.712885 6.259624 6.255191 33 H 3.393895 4.307498 4.737145 4.448510 3.557995 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528855 9.938517 9.113532 37 H 8.326254 9.154250 10.513608 11.135764 10.472801 38 H 10.034499 10.646436 12.028829 12.830288 12.335242 39 H 8.101028 8.172767 9.469652 10.584645 10.536099 40 H 5.845620 6.097648 7.445852 8.444693 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237009 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451765 46 H 3.360041 3.611727 4.716616 5.485251 5.324345 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717602 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388305 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763670 9.348792 8.016693 5.250526 5.199778 37 H 9.098727 9.414847 9.050800 5.696800 6.828834 38 H 10.984096 10.351027 10.832939 7.057636 8.936631 39 H 9.377322 8.350078 9.752854 4.963908 8.038060 40 H 7.067247 7.169713 7.724684 2.690995 5.585011 41 H 3.358322 5.064654 5.006786 3.154351 4.414026 42 H 3.376736 6.943206 5.222279 6.904329 5.947166 43 H 2.129381 6.933909 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705195 2.395459 3.255559 46 H 4.353277 7.438494 6.391969 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595272 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844794 10.138244 7.348357 5.422636 42 H 10.993722 12.213767 13.900960 11.566656 9.466211 43 H 9.610344 11.099118 13.062656 11.485669 9.182398 44 H 5.522567 6.719494 8.685164 7.983108 5.777176 45 H 4.826460 5.503161 7.206615 6.318473 4.272229 46 H 5.800014 6.802140 8.358511 6.287324 3.970838 47 H 5.429680 6.936614 8.818328 7.499769 5.133107 48 H 6.718207 8.072401 9.857013 7.990515 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766717 4.906402 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495399003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096878033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000017 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000005708 0.000002231 2 9 0.000002840 0.000004361 0.000002046 3 9 -0.000002807 -0.000002410 -0.000001236 4 8 -0.000001085 -0.000001350 -0.000000658 5 7 0.000004863 -0.000001307 -0.000000046 6 7 0.000004908 -0.000003719 -0.000000778 7 7 0.000007337 -0.000003215 -0.000000292 8 7 -0.000001467 0.000001251 0.000000424 9 7 -0.000003721 -0.000007417 -0.000003373 10 6 0.000006118 -0.000004847 -0.000001098 11 6 0.000006447 -0.000000518 0.000000501 12 6 0.000003038 0.000000408 0.000000576 13 6 0.000000312 0.000000665 0.000000402 14 6 -0.000001149 0.000003164 0.000001083 15 6 -0.000004047 0.000003420 0.000000854 16 6 -0.000000836 0.000003131 0.000001156 17 6 -0.000000256 0.000004008 0.000001499 18 6 -0.000001059 0.000001750 0.000000458 19 6 -0.000002989 -0.000006042 -0.000002501 20 6 -0.000001640 -0.000000238 -0.000000286 21 6 -0.000000891 -0.000000018 -0.000000186 22 6 -0.000001474 -0.000001848 -0.000000882 23 6 -0.000002746 -0.000003949 -0.000001938 24 6 -0.000003438 -0.000004200 -0.000002141 25 6 -0.000002960 -0.000002338 -0.000001255 26 6 0.000000220 0.000000807 0.000000433 27 6 -0.000001116 -0.000000921 -0.000000661 28 6 -0.000001420 -0.000000715 -0.000000426 29 6 -0.000000023 0.000000988 0.000000423 30 6 0.000001461 0.000002748 0.000001068 31 6 0.000001295 0.000002766 0.000001127 32 1 0.000006587 -0.000006729 -0.000001822 33 1 0.000006825 0.000000881 0.000001205 34 1 -0.000001346 -0.000001177 -0.000000609 35 1 -0.000000154 0.000004808 0.000001815 36 1 0.000000130 0.000004876 0.000001888 37 1 0.000000170 0.000001560 0.000000637 38 1 -0.000000783 -0.000001721 -0.000000717 39 1 -0.000004424 -0.000005851 -0.000002791 40 1 -0.000003513 -0.000002521 -0.000001387 41 1 -0.000002335 -0.000002266 -0.000001152 42 1 -0.000000202 0.000001048 0.000000418 43 1 0.000002425 0.000004165 0.000001927 44 1 0.000004021 0.000002372 0.000001378 45 1 0.000003170 0.000000089 0.000000453 46 1 -0.000005062 0.000001769 0.000000076 47 1 -0.000005022 0.000005054 0.000001343 48 1 -0.000004254 0.000003522 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007417 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000060 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= 3.09D-11 DEPred=-9.14D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.05725670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 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1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.154203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103181 6.706980 2 9 0 -1.697878 11.030906 3.033340 3 9 0 2.321171 9.169579 -0.074210 4 8 0 1.177292 8.315259 4.492392 5 7 0 1.079651 11.286672 4.980740 6 7 0 2.365503 11.070290 5.325277 7 7 0 2.158490 13.025119 4.211844 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015076 12.028592 10 6 0 2.968302 12.140095 4.843891 11 6 0 0.977173 12.448417 4.315657 12 6 0 0.046940 10.313790 5.240880 13 6 0 0.063485 9.133595 4.239530 14 6 0 -1.258147 8.319282 4.395898 15 6 0 -1.262562 7.089615 3.487098 16 6 0 -1.427921 7.895392 5.824338 17 6 0 -2.170541 7.374840 8.072297 18 6 0 -0.877217 7.027828 7.795475 19 6 0 2.820744 4.525199 11.313071 20 6 0 0.069088 6.385299 8.712484 21 6 0 -0.209418 6.270644 10.078577 22 6 0 0.686325 5.659756 10.934059 23 6 0 1.889810 5.153222 10.432557 24 6 0 2.181405 5.264929 9.070394 25 6 0 1.275734 5.875560 8.223227 26 6 0 0.192788 9.629636 2.811921 27 6 0 1.221347 9.171544 1.995035 28 6 0 1.317739 9.627884 0.693658 29 6 0 0.424144 10.533375 0.153409 30 6 0 -0.604203 11.000383 0.960210 31 6 0 -0.697870 10.542433 2.259068 32 1 0 4.029015 12.289431 4.959924 33 1 0 0.037358 12.824363 3.947057 34 1 0 0.991751 7.853965 5.328297 35 1 0 -2.085134 8.975126 4.125334 36 1 0 -2.727372 7.232211 8.982025 37 1 0 -1.127659 6.672351 10.482488 38 1 0 0.464415 5.577800 11.987986 39 1 0 3.110742 4.872461 8.683998 40 1 0 1.494958 5.956814 7.169195 41 1 0 1.937648 8.464615 2.381715 42 1 0 0.534644 10.864816 -0.868123 43 1 0 -1.328718 11.713629 0.596362 44 1 0 -0.907530 10.831506 5.209508 45 1 0 0.199201 9.921028 6.243319 46 1 0 -0.412169 6.452164 3.721664 47 1 0 -2.178114 6.518186 3.627610 48 1 0 -1.197722 7.387447 2.442127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626096 5.410560 0.000000 4 O 4.647031 4.215468 4.784577 0.000000 5 N 5.382644 3.401830 5.619250 3.012857 0.000000 6 N 6.202077 4.665361 5.724432 3.113798 1.348681 7 N 7.487712 4.498592 5.767314 4.819153 2.185702 8 N 2.551100 5.225473 7.390695 2.793617 4.523577 9 N 9.328367 12.568278 13.214538 9.002492 10.430027 10 C 7.364461 5.126561 5.781908 4.237999 2.077032 11 C 6.296996 3.287791 5.641634 4.141772 1.342568 12 C 3.966867 2.903769 5.893346 2.414964 1.442451 13 C 3.993461 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437353 3.822662 15 C 3.752956 3.991137 5.463726 2.909589 5.033112 16 C 1.731160 4.206423 7.104373 2.955927 4.301204 17 C 1.711866 6.243502 9.474288 4.990800 5.951798 18 C 2.538383 6.275034 8.760635 4.097419 5.467158 19 C 8.171580 11.458452 12.308128 7.974155 9.425887 20 C 3.975438 7.546954 9.488419 4.770958 6.242645 21 C 4.688187 8.631973 10.857567 6.108098 7.267060 22 C 6.059614 9.846575 11.669343 6.984827 8.201152 23 C 6.749029 10.107774 11.256525 6.766958 8.246083 24 C 6.283990 9.205507 9.944326 5.592035 7.362100 25 C 4.971900 7.896511 8.988379 4.458806 6.311284 26 C 5.204131 2.363726 3.615442 2.349642 2.869855 27 C 6.352226 3.613472 2.343372 2.640446 3.661731 28 C 7.503068 4.066513 1.344076 4.021578 4.602970 29 C 7.740954 3.611720 2.347437 4.930928 4.929530 30 C 6.833870 2.344126 3.602732 4.781205 4.368294 31 C 5.531248 1.355772 4.055061 3.669369 3.334812 32 H 8.283972 6.171946 6.163823 4.913751 3.115238 33 H 6.208872 2.657520 5.894390 4.682825 2.125880 34 H 4.138703 4.753303 5.717104 0.972602 3.451377 35 H 2.844896 2.359799 6.090115 3.348668 4.011338 36 H 2.442361 7.132797 10.547823 6.047825 6.851449 37 H 4.410460 8.649390 11.383077 6.625194 7.512217 38 H 6.753027 10.705025 12.721831 8.011604 9.059317 39 H 7.106789 9.642572 9.787484 5.758528 7.679944 40 H 4.915187 7.283263 7.966894 3.581683 5.776608 41 H 6.501274 4.497501 2.583724 2.248423 3.931297 42 H 8.764899 4.498128 2.587625 5.970625 5.889329 43 H 7.269945 2.557588 4.499282 5.745264 5.020488 44 H 3.696821 2.323815 6.411255 3.345480 2.051439 45 H 3.625014 3.890334 6.706609 2.569222 2.057737 46 H 4.223769 4.805384 5.409634 2.567397 5.213757 47 H 3.538306 4.576945 6.401322 3.903341 5.931480 48 H 4.648425 3.724847 4.678734 3.271867 5.180245 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850267 6.688094 0.000000 9 N 9.807058 12.012278 7.606814 0.000000 10 C 1.318932 1.355930 6.152141 10.863078 0.000000 11 C 2.201369 1.318663 5.760545 11.720500 2.082952 12 C 2.440317 3.587320 3.289146 9.910031 3.468047 13 C 3.198269 4.419703 2.953871 9.960626 4.224010 14 C 4.643558 5.818264 2.463260 10.008178 5.715084 15 C 5.691005 6.889054 3.133095 10.287471 6.726697 16 C 4.971831 6.463481 1.301537 8.865645 6.189149 17 C 6.463603 8.097485 2.300814 7.744381 7.716085 18 C 5.740959 7.617443 1.376349 6.843735 7.045221 19 C 8.882519 11.095704 6.465058 1.159414 9.992933 20 C 6.220598 8.289064 2.455744 5.377781 7.515926 21 C 7.229154 9.254645 3.729608 4.819514 8.482351 22 C 7.971947 10.079881 4.867802 3.501348 9.181087 23 C 7.830855 10.036744 5.070827 2.586423 9.011811 24 C 6.911007 9.155686 4.228669 3.501568 8.108665 25 C 6.047390 8.245401 2.849237 4.820622 7.316358 26 C 3.621206 4.165702 4.409945 11.310337 4.258496 27 C 4.000605 4.543404 5.167420 11.524361 4.469913 28 C 4.962886 4.962429 6.510109 12.848695 5.124451 29 C 5.550259 5.068297 7.178619 13.908602 5.572693 30 C 5.279948 4.722834 6.658382 13.739968 5.398585 31 C 4.366294 4.258622 5.336316 12.503007 4.761791 32 H 2.094531 2.144696 6.883083 10.891981 1.077440 33 H 3.224363 2.147002 6.088896 12.467733 3.140536 34 H 3.497421 5.417433 1.961286 8.143399 4.744714 35 H 5.063373 5.866709 3.314891 10.914406 6.005878 36 H 7.351192 8.954555 3.340556 7.705689 8.582085 37 H 7.625016 9.511962 4.075904 5.620153 8.858154 38 H 8.841565 10.899579 5.825722 3.483165 10.018546 39 H 7.088686 9.347340 4.861796 3.484091 8.221022 40 H 5.505045 7.690718 2.492032 5.631990 6.768364 41 H 3.954385 4.918978 4.919422 10.749343 4.542435 42 H 6.461615 5.754116 8.247094 14.916454 6.338464 43 H 6.035213 5.191564 7.413515 14.629780 6.057042 44 H 3.283773 3.899712 3.763601 10.633690 4.107086 45 H 2.618485 4.195364 2.695682 8.930830 3.814522 46 H 5.622644 7.074765 2.924639 9.531976 6.711150 47 H 6.651931 7.841406 3.442859 10.486388 7.718212 48 H 5.879835 6.795543 4.132814 11.228176 6.761057 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439283 1.547849 0.000000 14 C 4.696047 2.528895 1.560214 0.000000 15 C 5.866829 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892108 2.503808 1.499649 2.477764 17 C 7.054193 4.644520 4.772232 3.903888 4.682930 18 C 6.703036 4.263516 4.238387 3.656513 4.326017 19 C 10.730328 8.835908 8.881147 8.881425 9.192142 20 C 7.544410 5.242668 5.249808 4.912714 5.438200 21 C 8.531361 6.309996 6.508873 6.131035 6.725133 22 C 9.485450 7.381133 7.567840 7.321311 7.829424 23 C 9.563956 7.548586 7.585013 7.508317 7.869338 24 C 8.698288 6.686712 6.541362 6.558240 6.809081 25 C 7.652496 5.486548 5.287171 5.200075 5.508883 26 C 3.289682 2.527682 1.516853 2.516192 3.004266 27 C 4.022786 3.635858 2.525835 3.555051 3.567980 28 C 4.603289 4.771019 3.793505 4.696191 4.572097 29 C 4.614925 5.106159 4.334264 5.072576 5.081136 30 C 3.982032 4.384009 3.832055 4.406801 4.702415 31 C 3.266206 3.081918 2.546903 3.134064 3.707949 32 H 3.123155 4.454101 5.118955 6.635834 7.563603 33 H 1.077243 2.824366 3.702431 4.709092 5.898194 34 H 4.704747 2.636484 1.919517 2.479503 3.009348 35 H 4.634404 2.753580 2.157479 1.089607 2.153862 36 H 7.918804 5.584720 5.821976 4.936892 5.688605 37 H 8.707644 6.489546 6.815502 6.306820 7.009122 38 H 10.311786 8.253928 8.534811 8.253650 8.805290 39 H 9.001646 7.130919 6.869959 7.025352 7.144881 40 H 7.109972 4.979799 4.552361 4.566402 4.737615 41 H 4.531372 3.894747 2.722407 3.780366 3.654291 42 H 5.438308 6.153162 5.413616 6.115862 6.037387 43 H 4.437364 5.042175 4.676268 5.095395 5.453645 44 H 2.639219 1.086291 2.183262 2.663863 4.134549 45 H 3.272433 1.087350 2.157230 2.846475 4.213123 46 H 6.183700 4.175039 2.772093 2.157870 1.088363 47 H 6.752547 4.686162 3.498510 2.163458 1.088352 48 H 5.818394 4.236235 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708428 1.398899 22 C 5.964675 4.392366 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258215 6.734810 27 C 4.828121 7.187918 6.530283 10.534343 7.363083 28 C 6.071578 8.466913 7.874892 11.877220 8.739283 29 C 6.522924 8.911651 8.507854 12.898835 9.517898 30 C 5.829170 8.135094 7.910536 12.682271 9.047104 31 C 4.500106 6.782038 6.560215 11.426405 7.714698 32 H 7.059245 8.501445 7.732783 10.104736 8.038750 33 H 5.474119 7.182598 7.017591 11.440346 8.010733 34 H 2.470342 4.214165 3.203516 7.088259 3.802763 35 H 2.117633 4.259898 4.326774 9.774101 5.691206 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825385 2.718476 2.721970 4.570560 2.155810 38 H 6.851476 5.050244 4.634620 2.667539 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032651 2.677034 4.580277 2.144399 41 H 4.847961 7.102644 6.268702 9.801427 6.920528 42 H 7.580117 9.971412 9.579862 13.921152 10.586352 43 H 6.474605 8.684663 8.601618 13.555052 9.808997 44 H 3.044600 4.662542 4.599578 9.535356 5.743987 45 H 2.631782 3.929874 3.455210 7.854289 4.314521 46 H 2.745159 4.782386 4.140483 8.473157 5.014416 47 H 2.699092 4.526495 4.395813 9.382265 5.560893 48 H 3.427879 5.713611 5.374978 10.150575 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999570 7.885033 6.674435 27 C 8.706661 9.618994 9.369394 8.139045 7.046761 28 C 10.083648 11.000478 10.732941 9.484250 8.412853 29 C 10.820408 11.833990 11.694235 10.505100 9.356410 30 C 10.279635 11.387073 11.407663 10.316498 9.085669 31 C 8.923647 10.050472 10.126481 9.084957 7.825983 32 H 8.966086 9.529766 9.243992 8.345853 7.705027 33 H 8.978176 10.028506 10.214680 9.380328 8.252579 34 H 5.149258 6.027636 5.844142 4.703368 3.517861 35 H 6.802472 8.064205 8.377840 7.511494 6.139664 36 H 2.909833 4.235136 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286439 9.087113 8.705382 7.418614 6.423752 42 H 11.894968 12.899889 12.734369 11.525827 10.396852 43 H 10.990510 12.148159 12.253514 11.212311 9.951648 44 H 6.707954 7.877681 8.206599 7.445451 6.197624 45 H 5.310506 6.356003 6.568094 5.796615 4.630850 46 H 6.362735 7.338477 7.212659 6.061771 4.842061 47 H 6.749223 7.894689 8.044778 7.085193 5.784611 48 H 7.780704 8.868340 8.852773 7.736763 6.467217 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373278 2.711013 2.385959 1.380407 32 H 5.138586 5.137586 5.712782 6.259506 6.255084 33 H 3.393961 4.307587 4.737241 4.448594 3.558056 34 H 3.181745 3.591569 4.973222 5.854988 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038915 36 H 7.234995 8.256598 9.528861 9.938521 9.113533 37 H 8.326266 9.154269 10.513626 11.135774 10.472805 38 H 10.034506 10.646455 12.028848 12.830298 12.335242 39 H 8.101015 8.172769 9.469659 10.584645 10.536088 40 H 5.845606 6.097646 7.445854 8.444692 8.270161 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898899 4.197670 5.176237 5.237020 4.263457 45 H 3.443754 4.433331 5.668844 6.124751 5.451762 46 H 3.360049 3.611737 4.716630 5.485266 5.324359 47 H 3.995953 4.611068 5.522616 5.913000 5.448147 48 H 2.664146 3.038880 3.795293 4.214919 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717523 0.000000 33 H 2.932076 4.152755 0.000000 34 H 4.416203 5.388323 5.246289 0.000000 35 H 2.804265 7.004568 4.399248 3.488746 0.000000 36 H 7.763671 9.348879 8.016657 5.250541 5.199776 37 H 9.098730 9.414966 9.050766 5.696823 6.828831 38 H 10.984094 10.351136 10.832894 7.057653 8.936628 39 H 9.377304 8.350053 9.752796 4.963891 8.038060 40 H 7.067231 7.169684 7.724636 2.690967 5.585013 41 H 3.358322 5.064602 5.006875 3.154356 4.414024 42 H 3.376736 6.943075 5.222363 6.904332 5.947166 43 H 2.129381 6.933796 3.785109 6.532442 4.530476 44 H 2.971972 5.153379 2.541274 3.533714 2.451190 45 H 4.130997 4.682297 3.705180 2.395444 3.255577 46 H 4.353288 7.438487 6.392010 2.552902 3.054031 47 H 4.500955 8.579673 6.691654 3.837276 2.508571 48 H 3.199578 7.595231 5.774971 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175899 8.844820 10.138272 7.348366 5.422638 42 H 10.993725 12.213778 13.900971 11.566660 9.466212 43 H 9.610343 11.099117 13.062650 11.485654 9.182386 44 H 5.522557 6.719475 8.685127 7.983032 5.777106 45 H 4.826497 5.503182 7.206606 6.318387 4.272146 46 H 5.800003 6.802143 8.358528 6.287378 3.970891 47 H 5.429666 6.936611 8.818343 7.499831 5.133169 48 H 6.718198 8.072402 9.857025 7.990555 5.625159 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657642 6.246485 4.715576 0.000000 45 H 4.478317 7.181634 6.118503 1.767085 0.000000 46 H 3.371507 6.436932 6.187939 4.651634 4.331921 47 H 4.720205 6.816441 6.074749 4.766709 4.906414 48 H 3.315794 5.104013 4.705302 4.427658 4.776975 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389093 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500323238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101802125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000028 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3091 1659. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000183 0.000005697 0.000002212 2 9 0.000002982 0.000004209 0.000002000 3 9 -0.000002731 -0.000002444 -0.000001293 4 8 -0.000001038 -0.000001313 -0.000000632 5 7 0.000004423 -0.000001254 0.000000444 6 7 0.000004320 -0.000003778 -0.000001117 7 7 0.000007541 -0.000002977 -0.000000203 8 7 -0.000001429 0.000001266 0.000000230 9 7 -0.000003573 -0.000007505 -0.000003306 10 6 0.000006373 -0.000004473 -0.000001054 11 6 0.000006614 -0.000001427 0.000000145 12 6 0.000003311 0.000000835 0.000000663 13 6 0.000000165 0.000000925 0.000000251 14 6 -0.000001098 0.000003214 0.000001068 15 6 -0.000004080 0.000003340 0.000000754 16 6 -0.000001043 0.000003265 0.000001050 17 6 -0.000000213 0.000004093 0.000001593 18 6 -0.000001150 0.000001664 0.000000584 19 6 -0.000003316 -0.000005884 -0.000002687 20 6 -0.000001632 -0.000000235 -0.000000280 21 6 -0.000000830 -0.000000039 -0.000000102 22 6 -0.000001419 -0.000001858 -0.000000846 23 6 -0.000002671 -0.000003985 -0.000001855 24 6 -0.000003432 -0.000004233 -0.000002096 25 6 -0.000002942 -0.000002356 -0.000001271 26 6 0.000000042 0.000000921 0.000000238 27 6 -0.000001493 -0.000000785 -0.000000268 28 6 -0.000001246 -0.000000783 -0.000000590 29 6 -0.000000157 0.000001063 0.000000398 30 6 0.000001246 0.000002735 0.000001443 31 6 0.000001664 0.000002444 0.000001213 32 1 0.000006611 -0.000006721 -0.000001746 33 1 0.000006903 0.000000900 0.000001159 34 1 -0.000001316 -0.000001216 -0.000000625 35 1 -0.000000064 0.000004732 0.000001845 36 1 0.000000125 0.000004854 0.000001892 37 1 0.000000170 0.000001585 0.000000623 38 1 -0.000000768 -0.000001702 -0.000000782 39 1 -0.000004446 -0.000005875 -0.000002797 40 1 -0.000003533 -0.000002543 -0.000001413 41 1 -0.000002268 -0.000002293 -0.000001140 42 1 -0.000000168 0.000001053 0.000000336 43 1 0.000002429 0.000004170 0.000001875 44 1 0.000004190 0.000002338 0.000001449 45 1 0.000003107 0.000000038 0.000000348 46 1 -0.000005080 0.000001774 0.000000058 47 1 -0.000005008 0.000005066 0.000001352 48 1 -0.000004254 0.000003499 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007541 RMS 0.000002805 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 0.000000075 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= -2.96D-11 DEPred=-3.15D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.54624411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44735 0.55265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 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0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13377 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 0.00000 -3.11943 D108 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.318183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706989 2 9 0 -1.697891 11.030897 3.033324 3 9 0 2.321178 9.169575 -0.074202 4 8 0 1.177293 8.315280 4.492403 5 7 0 1.079641 11.286683 4.980745 6 7 0 2.365483 11.070311 5.325325 7 7 0 2.158501 13.025115 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015047 12.028573 10 6 0 2.968295 12.140107 4.843935 11 6 0 0.977182 12.448413 4.315632 12 6 0 0.046924 10.313805 5.240876 13 6 0 0.063480 9.133605 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262552 7.089614 3.487104 16 6 0 -1.427920 7.895398 5.824341 17 6 0 -2.170532 7.374858 8.072305 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820744 4.525176 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209404 6.270656 10.078578 22 6 0 0.686337 5.659760 10.934056 23 6 0 1.889811 5.153208 10.432547 24 6 0 2.181397 5.264904 9.070381 25 6 0 1.275727 5.875543 8.223218 26 6 0 0.192785 9.629638 2.811921 27 6 0 1.221349 9.171547 1.995040 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424141 10.533360 0.153402 30 6 0 -0.604211 11.000366 0.960197 31 6 0 -0.697878 10.542425 2.259059 32 1 0 4.029004 12.289448 4.959999 33 1 0 0.037377 12.824348 3.946996 34 1 0 0.991751 7.853982 5.328306 35 1 0 -2.085137 8.975122 4.125332 36 1 0 -2.727360 7.232234 8.982035 37 1 0 -1.127637 6.672377 10.482495 38 1 0 0.464435 5.577812 11.987985 39 1 0 3.110725 4.872422 8.683979 40 1 0 1.494943 5.956788 7.169184 41 1 0 1.937654 8.464626 2.381727 42 1 0 0.534642 10.864794 -0.868132 43 1 0 -1.328730 11.713605 0.596342 44 1 0 -0.907545 10.831522 5.209490 45 1 0 0.199173 9.921048 6.243318 46 1 0 -0.412153 6.452170 3.721672 47 1 0 -2.178100 6.518179 3.627618 48 1 0 -1.197714 7.387443 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784577 0.000000 5 N 5.382628 3.401846 5.619257 3.012848 0.000000 6 N 6.202046 4.665386 5.724478 3.113800 1.348681 7 N 7.487702 4.498619 5.767308 4.819132 2.185702 8 N 2.551100 5.225479 7.390689 2.793617 4.523580 9 N 9.328367 12.568292 13.214522 9.002490 10.430041 10 C 7.364437 5.126593 5.781945 4.237991 2.077032 11 C 6.296993 3.287808 5.641609 4.141749 1.342568 12 C 3.966853 2.903771 5.893347 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789332 2.437354 3.822663 15 C 3.752966 3.991134 5.463722 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301201 17 C 1.711866 6.243504 9.474284 4.990794 5.951785 18 C 2.538383 6.275040 8.760628 4.097415 5.467154 19 C 8.171580 11.458465 12.308113 7.974154 9.425899 20 C 3.975438 7.546963 9.488409 4.770955 6.242646 21 C 4.688188 8.631980 10.857556 6.108090 7.267053 22 C 6.059615 9.846584 11.669329 6.984820 8.201150 23 C 6.749029 10.107786 11.256512 6.766956 8.246092 24 C 6.283989 9.205520 9.944314 5.592039 7.362120 25 C 4.971899 7.896523 8.988370 4.458810 6.311301 26 C 5.204127 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021578 4.602979 29 C 7.740952 3.611719 2.347437 4.930927 4.929545 30 C 6.833868 2.344126 3.602732 4.781205 4.368311 31 C 5.531245 1.355772 4.055061 3.669369 3.334827 32 H 8.283942 6.171981 6.163882 4.913747 3.115238 33 H 6.208883 2.657521 5.894332 4.682796 2.125880 34 H 4.138696 4.753304 5.717102 0.972602 3.451371 35 H 2.844897 2.359799 6.090116 3.348669 4.011342 36 H 2.442361 7.132798 10.547818 6.047818 6.851433 37 H 4.410462 8.649394 11.383065 6.625182 7.512200 38 H 6.753029 10.705033 12.721816 8.011594 9.059310 39 H 7.106788 9.642588 9.787474 5.758536 7.679973 40 H 4.915185 7.283276 7.966888 3.581695 5.776635 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764898 4.498128 2.587625 5.970624 5.889344 43 H 7.269943 2.557587 4.499282 5.745264 5.020508 44 H 3.696819 2.323810 6.411250 3.345481 2.051439 45 H 3.624986 3.890331 6.706615 2.569225 2.057735 46 H 4.223779 4.805381 5.409626 2.567400 5.213754 47 H 3.538320 4.576943 6.401318 3.903343 5.931480 48 H 4.648433 3.724842 4.678732 3.271872 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688093 0.000000 9 N 9.807050 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152133 10.863067 0.000000 11 C 2.201369 1.318663 5.760552 11.720520 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198280 4.419698 2.953874 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008175 5.715088 15 C 5.691014 6.889051 3.133087 10.287453 6.726703 16 C 4.971820 6.463479 1.301537 8.865644 6.189140 17 C 6.463567 8.097474 2.300814 7.744381 7.716055 18 C 5.740935 7.617437 1.376349 6.843735 7.045200 19 C 8.882509 11.095708 6.465057 1.159414 9.992921 20 C 6.220577 8.289061 2.455743 5.377781 7.515906 21 C 7.229117 9.254634 3.729608 4.819514 8.482317 22 C 7.971916 10.079874 4.867801 3.501349 9.181056 23 C 7.830842 10.036746 5.070826 2.586423 9.011796 24 C 6.911011 9.155697 4.228669 3.501567 8.108666 25 C 6.047393 8.245411 2.849237 4.820622 7.316358 26 C 3.621237 4.165704 4.409946 11.310339 4.258520 27 C 4.000643 4.543397 5.167417 11.524354 4.469940 28 C 4.962932 4.962430 6.510105 12.848686 5.124490 29 C 5.550307 5.068313 7.178617 13.908598 5.572742 30 C 5.279993 4.722859 6.658383 13.739971 5.398633 31 C 4.366330 4.258641 5.336318 12.503013 4.761827 32 H 2.094531 2.144697 6.883069 10.891954 1.077440 33 H 3.224363 2.147002 6.088909 12.467765 3.140536 34 H 3.497416 5.417418 1.961284 8.143398 4.744703 35 H 5.063380 5.866719 3.314892 10.914407 6.005888 36 H 7.351150 8.954543 3.340556 7.705690 8.582050 37 H 7.624966 9.511942 4.075903 5.620154 8.858108 38 H 8.841524 10.899566 5.825722 3.483165 10.018506 39 H 7.088707 9.347359 4.861796 3.484090 8.221038 40 H 5.505067 7.690736 2.492031 5.631990 6.768380 41 H 3.954416 4.918960 4.919416 10.749330 4.542450 42 H 6.461666 5.754134 8.247091 14.916449 6.338517 43 H 6.035256 5.191598 7.413517 14.629787 6.057093 44 H 3.283770 3.899716 3.763623 10.633724 4.107086 45 H 2.618476 4.195365 2.695692 8.930861 3.814516 46 H 5.622650 7.074754 2.924630 9.531954 6.711150 47 H 6.651936 7.841406 3.442848 10.486363 7.718217 48 H 5.879855 6.795543 4.132808 11.228159 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528895 1.560214 0.000000 15 C 5.866821 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644514 4.772228 3.903888 4.682933 18 C 6.703041 4.263522 4.238387 3.656512 4.326013 19 C 10.730347 8.835931 8.881152 8.881422 9.192126 20 C 7.544419 5.242681 5.249810 4.912713 5.438191 21 C 8.531366 6.310002 6.508871 6.131033 6.725128 22 C 9.485459 7.381144 7.567840 7.321310 7.829415 23 C 9.563972 7.548606 7.585017 7.508315 7.869323 24 C 8.698308 6.686739 6.541370 6.558237 6.809062 25 C 7.652514 5.486574 5.287179 5.200072 5.508866 26 C 3.289669 2.527683 1.516853 2.516192 3.004264 27 C 4.022762 3.635859 2.525835 3.555050 3.567978 28 C 4.603268 4.771021 3.793505 4.696190 4.572092 29 C 4.614915 5.106161 4.334264 5.072574 5.081130 30 C 3.982033 4.384011 3.832055 4.406800 4.702409 31 C 3.266207 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702411 4.709087 5.898177 34 H 4.704734 2.636488 1.919518 2.479501 3.009346 35 H 4.634410 2.753578 2.157479 1.089607 2.153863 36 H 7.918805 5.584712 5.821971 4.936893 5.688610 37 H 8.707643 6.489542 6.815496 6.306820 7.009121 38 H 10.311792 8.253934 8.534809 8.253649 8.805283 39 H 9.001672 7.130953 6.869970 7.025349 7.144859 40 H 7.109995 4.979832 4.552374 4.566399 4.737593 41 H 4.531342 3.894747 2.722406 3.780365 3.654290 42 H 5.438299 6.153164 5.413616 6.115860 6.037381 43 H 4.437374 5.042178 4.676268 5.095393 5.453639 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087350 2.157230 2.846469 4.213120 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708428 1.398899 22 C 5.964675 4.392367 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828118 7.187914 6.530279 10.534336 7.363077 28 C 6.071576 8.466909 7.874888 11.877212 8.739277 29 C 6.522923 8.911649 8.507852 12.898831 9.517895 30 C 5.829169 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782037 6.560216 11.426410 7.714702 32 H 7.059233 8.501405 7.732753 10.104709 8.038719 33 H 5.474127 7.182617 7.017610 11.440377 8.010756 34 H 2.470339 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207429 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801416 6.920520 42 H 7.580116 9.971411 9.579860 13.921148 10.586349 43 H 6.474605 8.684663 8.601620 13.555058 9.809000 44 H 3.044611 4.662550 4.599597 9.535390 5.744012 45 H 2.631773 3.929857 3.455211 7.854318 4.314535 46 H 2.745160 4.782390 4.140478 8.473136 5.014405 47 H 2.699091 4.526500 4.395806 9.382242 5.560879 48 H 3.427878 5.713614 5.374974 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015536 9.053872 8.999571 7.885037 6.674439 27 C 8.706653 9.618986 9.369387 8.139042 7.046758 28 C 10.083640 11.000470 10.732934 9.484245 8.412849 29 C 10.820404 11.833985 11.694231 10.505098 9.356408 30 C 10.279635 11.387074 11.407665 10.316502 9.085673 31 C 8.923648 10.050475 10.126486 9.084964 7.825989 32 H 8.966036 9.529718 9.243963 8.345844 7.705018 33 H 8.978200 10.028533 10.214709 9.380356 8.252604 34 H 5.149250 6.027630 5.844140 4.703372 3.517866 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286427 9.087100 8.705371 7.418606 6.423746 42 H 11.894964 12.899885 12.734365 11.525823 10.396849 43 H 10.990513 12.148163 12.253520 11.212318 9.951653 44 H 6.707974 7.877705 8.206631 7.445487 6.197658 45 H 5.310510 6.356015 6.568120 5.796652 4.630884 46 H 6.362728 7.338465 7.212641 6.061748 4.842040 47 H 6.749216 7.894677 8.044757 7.085166 5.784586 48 H 7.780699 8.868332 8.852760 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138619 5.137626 5.712840 6.259572 6.255144 33 H 3.393924 4.307537 4.737188 4.448547 3.558022 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234992 8.256594 9.528858 9.938519 9.113532 37 H 8.326260 9.154260 10.513617 11.135769 10.472803 38 H 10.034503 10.646445 12.028838 12.830293 12.335242 39 H 8.101022 8.172767 9.469654 10.584644 10.536093 40 H 5.845613 6.097646 7.445852 8.444692 8.270166 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360045 3.611731 4.716621 5.485257 5.324351 47 H 3.995952 4.611066 5.522612 5.912995 5.448143 48 H 2.664145 3.038879 3.795289 4.214913 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717567 0.000000 33 H 2.932048 4.152755 0.000000 34 H 4.416203 5.388313 5.246274 0.000000 35 H 2.804265 7.004580 4.399251 3.488745 0.000000 36 H 7.763671 9.348831 8.016679 5.250533 5.199777 37 H 9.098729 9.414903 9.050787 5.696811 6.828833 38 H 10.984096 10.351077 10.832920 7.057644 8.936630 39 H 9.377313 8.350062 9.752825 4.963899 8.038060 40 H 7.067239 7.169696 7.724660 2.690981 5.585011 41 H 3.358322 5.064631 5.006825 3.154353 4.414025 42 H 3.376736 6.943148 5.222316 6.904330 5.947166 43 H 2.129381 6.933859 3.785087 6.532442 4.530475 44 H 2.971966 5.153378 2.541284 3.533722 2.451192 45 H 4.130997 4.682289 3.705189 2.395452 3.255567 46 H 4.353282 7.438490 6.391987 2.552899 3.054031 47 H 4.500952 8.579680 6.691645 3.837272 2.508572 48 H 3.199573 7.595254 5.774947 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844806 10.138257 7.348361 5.422636 42 H 10.993723 12.213773 13.900966 11.566657 9.466211 43 H 9.610344 11.099118 13.062654 11.485661 9.182392 44 H 5.522563 6.719487 8.685148 7.983073 5.777143 45 H 4.826478 5.503172 7.206612 6.318432 4.272189 46 H 5.800009 6.802141 8.358519 6.287350 3.970864 47 H 5.429673 6.936612 8.818334 7.499798 5.133137 48 H 6.718203 8.072401 9.857018 7.990534 5.625139 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436923 6.187931 4.651638 4.331920 47 H 4.720204 6.816436 6.074744 4.766714 4.906407 48 H 3.315796 5.104006 4.705293 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497504544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098983513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000016 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3023 764. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000134 0.000005698 0.000002208 2 9 0.000002887 0.000004309 0.000002024 3 9 -0.000002777 -0.000002420 -0.000001264 4 8 -0.000001085 -0.000001316 -0.000000638 5 7 0.000004861 -0.000001146 0.000000066 6 7 0.000004642 -0.000003749 -0.000000912 7 7 0.000007263 -0.000003031 -0.000000333 8 7 -0.000001451 0.000001277 0.000000292 9 7 -0.000003641 -0.000007466 -0.000003321 10 6 0.000006269 -0.000004894 -0.000000969 11 6 0.000006411 -0.000000919 0.000000399 12 6 0.000003172 0.000000572 0.000000617 13 6 0.000000258 0.000000714 0.000000310 14 6 -0.000001143 0.000003194 0.000001111 15 6 -0.000004065 0.000003403 0.000000821 16 6 -0.000000929 0.000003185 0.000001114 17 6 -0.000000299 0.000004059 0.000001529 18 6 -0.000001077 0.000001713 0.000000520 19 6 -0.000003268 -0.000005877 -0.000002720 20 6 -0.000001625 -0.000000246 -0.000000270 21 6 -0.000000875 -0.000000033 -0.000000108 22 6 -0.000001357 -0.000001896 -0.000000904 23 6 -0.000002649 -0.000004005 -0.000001881 24 6 -0.000003447 -0.000004229 -0.000002000 25 6 -0.000002896 -0.000002371 -0.000001257 26 6 0.000000209 0.000000823 0.000000345 27 6 -0.000001283 -0.000000859 -0.000000489 28 6 -0.000001317 -0.000000793 -0.000000429 29 6 -0.000000078 0.000001035 0.000000376 30 6 0.000001344 0.000002772 0.000001206 31 6 0.000001429 0.000002639 0.000001199 32 1 0.000006637 -0.000006704 -0.000001795 33 1 0.000006900 0.000000883 0.000001195 34 1 -0.000001333 -0.000001184 -0.000000625 35 1 -0.000000115 0.000004770 0.000001828 36 1 0.000000123 0.000004865 0.000001906 37 1 0.000000162 0.000001574 0.000000628 38 1 -0.000000788 -0.000001707 -0.000000753 39 1 -0.000004461 -0.000005846 -0.000002797 40 1 -0.000003526 -0.000002524 -0.000001411 41 1 -0.000002322 -0.000002260 -0.000001163 42 1 -0.000000188 0.000001055 0.000000371 43 1 0.000002428 0.000004166 0.000001905 44 1 0.000004057 0.000002364 0.000001405 45 1 0.000003141 0.000000070 0.000000412 46 1 -0.000005066 0.000001766 0.000000068 47 1 -0.000005014 0.000005058 0.000001344 48 1 -0.000004254 0.000003510 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002803 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 0.000000019 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.09D-11 DEPred=-3.32D-11 R= 6.30D-01 Trust test= 6.30D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.86801702D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14633 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.397845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103193 6.706986 2 9 0 -1.697886 11.030901 3.033330 3 9 0 2.321174 9.169576 -0.074205 4 8 0 1.177292 8.315272 4.492399 5 7 0 1.079645 11.286679 4.980743 6 7 0 2.365490 11.070303 5.325308 7 7 0 2.158499 13.025116 4.211844 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577081 4.015059 12.028580 10 6 0 2.968299 12.140102 4.843920 11 6 0 0.977180 12.448414 4.315640 12 6 0 0.046930 10.313800 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262556 7.089615 3.487102 16 6 0 -1.427921 7.895396 5.824340 17 6 0 -2.170536 7.374851 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820744 4.525185 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209411 6.270649 10.078577 22 6 0 0.686332 5.659756 10.934056 23 6 0 1.889811 5.153213 10.432551 24 6 0 2.181401 5.264916 9.070386 25 6 0 1.275731 5.875552 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221348 9.171546 1.995038 28 6 0 1.317740 9.627880 0.693659 29 6 0 0.424142 10.533365 0.153404 30 6 0 -0.604209 11.000372 0.960201 31 6 0 -0.697876 10.542428 2.259062 32 1 0 4.029009 12.289441 4.959973 33 1 0 0.037372 12.824353 3.947017 34 1 0 0.991751 7.853976 5.328303 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727365 7.232225 8.982032 37 1 0 -1.127648 6.672362 10.482491 38 1 0 0.464426 5.577803 11.987984 39 1 0 3.110734 4.872442 8.683987 40 1 0 1.494951 5.956803 7.169189 41 1 0 1.937651 8.464621 2.381723 42 1 0 0.534642 10.864801 -0.868129 43 1 0 -1.328726 11.713614 0.596349 44 1 0 -0.907539 10.831518 5.209496 45 1 0 0.199183 9.921041 6.243318 46 1 0 -0.412160 6.452168 3.721669 47 1 0 -2.178106 6.518182 3.627616 48 1 0 -1.197718 7.387445 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382634 3.401841 5.619254 3.012851 0.000000 6 N 6.202058 4.665378 5.724463 3.113799 1.348681 7 N 7.487706 4.498610 5.767311 4.819139 2.185702 8 N 2.551100 5.225476 7.390691 2.793617 4.523578 9 N 9.328367 12.568287 13.214528 9.002491 10.430036 10 C 7.364446 5.126582 5.781933 4.237994 2.077032 11 C 6.296995 3.287802 5.641617 4.141757 1.342568 12 C 3.966859 2.903770 5.893347 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752962 3.991135 5.463723 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474285 4.990797 5.951790 18 C 2.538383 6.275038 8.760631 4.097416 5.467156 19 C 8.171580 11.458460 12.308118 7.974154 9.425894 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688187 8.631979 10.857561 6.108094 7.267058 22 C 6.059614 9.846582 11.669334 6.984824 8.201152 23 C 6.749029 10.107782 11.256517 6.766957 8.246089 24 C 6.283989 9.205514 9.944318 5.592037 7.362111 25 C 4.971899 7.896518 8.988372 4.458807 6.311292 26 C 5.204129 2.363726 3.615442 2.349641 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833869 2.344126 3.602732 4.781205 4.368305 31 C 5.531247 1.355772 4.055061 3.669369 3.334822 32 H 8.283953 6.171969 6.163863 4.913749 3.115238 33 H 6.208881 2.657521 5.894351 4.682806 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451373 35 H 2.844897 2.359798 6.090116 3.348669 4.011341 36 H 2.442361 7.132798 10.547820 6.047821 6.851440 37 H 4.410461 8.649395 11.383070 6.625187 7.512210 38 H 6.753028 10.705032 12.721822 8.011599 9.059315 39 H 7.106788 9.642581 9.787476 5.758532 7.679959 40 H 4.915186 7.283269 7.966889 3.581688 5.776621 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889339 43 H 7.269944 2.557588 4.499282 5.745264 5.020502 44 H 3.696821 2.323812 6.411251 3.345481 2.051439 45 H 3.624997 3.890332 6.706613 2.569224 2.057736 46 H 4.223775 4.805382 5.409628 2.567399 5.213755 47 H 3.538314 4.576944 6.401319 3.903342 5.931480 48 H 4.648429 3.724843 4.678733 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688093 0.000000 9 N 9.807052 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863069 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289153 9.910046 3.468047 13 C 3.198276 4.419700 2.953873 9.960629 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691011 6.889052 3.133090 10.287460 6.726701 16 C 4.971824 6.463480 1.301537 8.865644 6.189143 17 C 6.463580 8.097479 2.300814 7.744381 7.716066 18 C 5.740943 7.617439 1.376349 6.843735 7.045208 19 C 8.882511 11.095706 6.465057 1.159414 9.992924 20 C 6.220584 8.289062 2.455744 5.377781 7.515913 21 C 7.229132 9.254641 3.729608 4.819514 8.482331 22 C 7.971929 10.079878 4.867802 3.501348 9.181068 23 C 7.830846 10.036745 5.070826 2.586423 9.011800 24 C 6.911007 9.155690 4.228669 3.501567 8.108662 25 C 6.047389 8.245405 2.849237 4.820622 7.316355 26 C 3.621227 4.165704 4.409946 11.310338 4.258512 27 C 4.000630 4.543400 5.167417 11.524356 4.469931 28 C 4.962916 4.962430 6.510107 12.848689 5.124477 29 C 5.550291 5.068308 7.178618 13.908599 5.572726 30 C 5.279978 4.722851 6.658382 13.739970 5.398617 31 C 4.366318 4.258635 5.336317 12.503011 4.761815 32 H 2.094531 2.144697 6.883073 10.891962 1.077440 33 H 3.224363 2.147002 6.088905 12.467753 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063377 5.866716 3.314892 10.914406 6.005885 36 H 7.351166 8.954548 3.340556 7.705689 8.582063 37 H 7.624987 9.511953 4.075904 5.620153 8.858129 38 H 8.841541 10.899574 5.825722 3.483165 10.018523 39 H 7.088694 9.347348 4.861796 3.484090 8.221027 40 H 5.505054 7.690724 2.492031 5.631990 6.768369 41 H 3.954405 4.918966 4.919418 10.749334 4.542445 42 H 6.461649 5.754128 8.247092 14.916451 6.338500 43 H 6.035241 5.191587 7.413516 14.629784 6.057076 44 H 3.283771 3.899714 3.763616 10.633712 4.107086 45 H 2.618479 4.195365 2.695688 8.930850 3.814518 46 H 5.622647 7.074757 2.924634 9.531962 6.711150 47 H 6.651934 7.841406 3.442852 10.486372 7.718216 48 H 5.879848 6.795544 4.132811 11.228166 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703040 4.263520 4.238387 3.656513 4.326015 19 C 10.730340 8.835923 8.881150 8.881423 9.192132 20 C 7.544416 5.242677 5.249810 4.912714 5.438194 21 C 8.531367 6.310002 6.508873 6.131034 6.725129 22 C 9.485458 7.381142 7.567841 7.321310 7.829418 23 C 9.563966 7.548599 7.585016 7.508316 7.869329 24 C 8.698299 6.686728 6.541366 6.558238 6.809070 25 C 7.652506 5.486563 5.287176 5.200073 5.508873 26 C 3.289673 2.527683 1.516853 2.516192 3.004264 27 C 4.022770 3.635859 2.525835 3.555050 3.567979 28 C 4.603275 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106160 4.334264 5.072575 5.081132 30 C 3.982033 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118961 6.635838 7.563610 33 H 1.077243 2.824366 3.702417 4.709089 5.898183 34 H 4.704738 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918806 5.584716 5.821973 4.936892 5.688607 37 H 8.707648 6.489547 6.815500 6.306820 7.009121 38 H 10.311793 8.253934 8.534811 8.253650 8.805285 39 H 9.001659 7.130938 6.869965 7.025350 7.144868 40 H 7.109982 4.979817 4.552368 4.566399 4.737602 41 H 4.531352 3.894747 2.722406 3.780365 3.654290 42 H 5.438302 6.153163 5.413616 6.115860 6.037383 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183690 4.175039 2.772093 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534339 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829169 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714701 32 H 7.059237 8.501419 7.732763 10.104717 8.038730 33 H 5.474125 7.182611 7.017604 11.440366 8.010749 34 H 2.470340 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801420 6.920523 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684663 8.601619 13.555056 9.808999 44 H 3.044608 4.662549 4.599591 9.535378 5.744004 45 H 2.631776 3.929864 3.455211 7.854307 4.314530 46 H 2.745160 4.782388 4.140480 8.473144 5.014409 47 H 2.699092 4.526497 4.395808 9.382250 5.560884 48 H 3.427878 5.713612 5.374976 10.150566 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706657 9.618989 9.369389 8.139042 7.046758 28 C 10.083644 11.000474 10.732936 9.484246 8.412850 29 C 10.820406 11.833988 11.694232 10.505098 9.356408 30 C 10.279636 11.387074 11.407664 10.316500 9.085671 31 C 8.923649 10.050475 10.126484 9.084960 7.825986 32 H 8.966056 9.529737 9.243972 8.345843 7.705018 33 H 8.978194 10.028526 10.214699 9.380345 8.252594 34 H 5.149254 6.027633 5.844141 4.703370 3.517863 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286432 9.087105 8.705375 7.418608 6.423747 42 H 11.894966 12.899887 12.734366 11.525824 10.396849 43 H 10.990513 12.148162 12.253518 11.212315 9.951650 44 H 6.707969 7.877698 8.206620 7.445474 6.197645 45 H 5.310510 6.356012 6.568111 5.796637 4.630870 46 H 6.362730 7.338469 7.212648 6.061757 4.842049 47 H 6.749217 7.894680 8.044764 7.085177 5.784596 48 H 7.780701 8.868335 8.852765 7.736753 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138608 5.137613 5.712821 6.259550 6.255124 33 H 3.393937 4.307554 4.737206 4.448563 3.558033 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234994 8.256596 9.528859 9.938520 9.113533 37 H 8.326264 9.154265 10.513622 11.135773 10.472806 38 H 10.034505 10.646450 12.028842 12.830296 12.335243 39 H 8.101018 8.172766 9.469655 10.584643 10.536090 40 H 5.845608 6.097644 7.445851 8.444690 8.270162 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611066 5.522613 5.912997 5.448144 48 H 2.664146 3.038879 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717553 0.000000 33 H 2.932058 4.152755 0.000000 34 H 4.416203 5.388316 5.246279 0.000000 35 H 2.804265 7.004576 4.399250 3.488745 0.000000 36 H 7.763671 9.348849 8.016673 5.250536 5.199777 37 H 9.098731 9.414929 9.050784 5.696817 6.828833 38 H 10.984097 10.351100 10.832914 7.057648 8.936630 39 H 9.377308 8.350053 9.752811 4.963895 8.038059 40 H 7.067234 7.169685 7.724648 2.690974 5.585011 41 H 3.358322 5.064622 5.006842 3.154354 4.414024 42 H 3.376736 6.943124 5.222332 6.904331 5.947166 43 H 2.129381 6.933838 3.785094 6.532442 4.530475 44 H 2.971968 5.153378 2.541280 3.533719 2.451192 45 H 4.130997 4.682292 3.705186 2.395449 3.255570 46 H 4.353283 7.438489 6.391995 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508572 48 H 3.199574 7.595246 5.774955 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844812 10.138263 7.348361 5.422635 42 H 10.993724 12.213776 13.900969 11.566656 9.466210 43 H 9.610344 11.099120 13.062654 11.485657 9.182388 44 H 5.522562 6.719487 8.685143 7.983056 5.777127 45 H 4.826486 5.503179 7.206612 6.318413 4.272170 46 H 5.800007 6.802141 8.358522 6.287362 3.970875 47 H 5.429670 6.936610 8.818336 7.499812 5.133151 48 H 6.718201 8.072401 9.857020 7.990543 5.625148 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371503 6.436925 6.187934 4.651637 4.331920 47 H 4.720205 6.816437 6.074746 4.766713 4.906409 48 H 3.315796 5.104008 4.705296 4.427658 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498498304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099977243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000004 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 0.000005705 0.000002217 2 9 0.000002920 0.000004281 0.000002004 3 9 -0.000002746 -0.000002432 -0.000001282 4 8 -0.000001070 -0.000001336 -0.000000632 5 7 0.000004655 -0.000001302 0.000000166 6 7 0.000004516 -0.000003701 -0.000000901 7 7 0.000007452 -0.000003048 -0.000000303 8 7 -0.000001449 0.000001259 0.000000279 9 7 -0.000003590 -0.000007506 -0.000003289 10 6 0.000006286 -0.000004672 -0.000001056 11 6 0.000006539 -0.000001069 0.000000367 12 6 0.000003202 0.000000640 0.000000627 13 6 0.000000231 0.000000811 0.000000294 14 6 -0.000001124 0.000003200 0.000001095 15 6 -0.000004070 0.000003387 0.000000806 16 6 -0.000000949 0.000003192 0.000001108 17 6 -0.000000265 0.000004066 0.000001544 18 6 -0.000001118 0.000001710 0.000000540 19 6 -0.000003404 -0.000005789 -0.000002829 20 6 -0.000001631 -0.000000235 -0.000000294 21 6 -0.000000856 -0.000000038 -0.000000065 22 6 -0.000001287 -0.000001913 -0.000000917 23 6 -0.000002619 -0.000004031 -0.000001806 24 6 -0.000003466 -0.000004247 -0.000001946 25 6 -0.000002887 -0.000002380 -0.000001277 26 6 0.000000122 0.000000879 0.000000319 27 6 -0.000001332 -0.000000839 -0.000000428 28 6 -0.000001333 -0.000000756 -0.000000485 29 6 -0.000000099 0.000001041 0.000000385 30 6 0.000001331 0.000002738 0.000001291 31 6 0.000001507 0.000002578 0.000001190 32 1 0.000006594 -0.000006710 -0.000001781 33 1 0.000006878 0.000000889 0.000001158 34 1 -0.000001326 -0.000001194 -0.000000624 35 1 -0.000000103 0.000004760 0.000001832 36 1 0.000000131 0.000004867 0.000001898 37 1 0.000000159 0.000001594 0.000000624 38 1 -0.000000788 -0.000001689 -0.000000779 39 1 -0.000004469 -0.000005857 -0.000002813 40 1 -0.000003537 -0.000002533 -0.000001417 41 1 -0.000002292 -0.000002276 -0.000001154 42 1 -0.000000185 0.000001048 0.000000372 43 1 0.000002425 0.000004163 0.000001894 44 1 0.000004106 0.000002349 0.000001415 45 1 0.000003135 0.000000067 0.000000394 46 1 -0.000005070 0.000001769 0.000000066 47 1 -0.000005012 0.000005058 0.000001345 48 1 -0.000004254 0.000003505 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002803 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 0.000000036 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= 1.73D-11 DEPred=-1.40D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.67962144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.475462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706997 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321188 9.169574 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079631 11.286693 4.980749 6 7 0 2.365464 11.070330 5.325365 7 7 0 2.158504 13.025115 4.211845 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015020 12.028555 10 6 0 2.968285 12.140120 4.843973 11 6 0 0.977185 12.448410 4.315613 12 6 0 0.046910 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374876 8.072313 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820743 4.525155 11.313042 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209390 6.270672 10.078580 22 6 0 0.686351 5.659769 10.934054 23 6 0 1.889812 5.153194 10.432538 24 6 0 2.181386 5.264876 9.070368 25 6 0 1.275718 5.875522 8.223209 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627875 0.693663 29 6 0 0.424141 10.533347 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697884 10.542417 2.259050 32 1 0 4.028991 12.289466 4.960061 33 1 0 0.037388 12.824336 3.946947 34 1 0 0.991750 7.853995 5.328313 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127613 6.672410 10.482502 38 1 0 0.464457 5.577832 11.987986 39 1 0 3.110705 4.872377 8.683961 40 1 0 1.494925 5.956757 7.169172 41 1 0 1.937661 8.464636 2.381738 42 1 0 0.534642 10.864776 -0.868139 43 1 0 -1.328739 11.713583 0.596325 44 1 0 -0.907559 10.831534 5.209474 45 1 0 0.199148 9.921064 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401859 5.619262 3.012840 0.000000 6 N 6.202018 4.665407 5.724515 3.113802 1.348681 7 N 7.487689 4.498640 5.767304 4.819116 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002488 10.430055 10 C 7.364413 5.126617 5.781975 4.237985 2.077032 11 C 6.296986 3.287821 5.641588 4.141730 1.342568 12 C 3.966838 2.903772 5.893348 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991131 5.463720 2.909595 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951771 18 C 2.538383 6.275044 8.760623 4.097411 5.467151 19 C 8.171579 11.458476 12.308100 7.974151 9.425911 20 C 3.975438 7.546970 9.488401 4.770951 6.242648 21 C 4.688189 8.631985 10.857544 6.108081 7.267043 22 C 6.059615 9.846590 11.669316 6.984812 8.201145 23 C 6.749029 10.107797 11.256500 6.766954 8.246102 24 C 6.283988 9.205533 9.944306 5.592043 7.362141 25 C 4.971898 7.896535 8.988363 4.458815 6.311320 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929556 30 C 6.833866 2.344125 3.602732 4.781205 4.368325 31 C 5.531242 1.355772 4.055061 3.669369 3.334839 32 H 8.283914 6.172009 6.163930 4.913745 3.115238 33 H 6.208887 2.657522 5.894285 4.682772 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359798 6.090116 3.348670 4.011345 36 H 2.442361 7.132798 10.547814 6.047811 6.851417 37 H 4.410464 8.649395 11.383052 6.625168 7.512178 38 H 6.753030 10.705038 12.721801 8.011584 9.059299 39 H 7.106786 9.642604 9.787467 5.758546 7.680005 40 H 4.915183 7.283290 7.966885 3.581710 5.776667 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020524 44 H 3.696812 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805378 5.409621 2.567402 5.213751 47 H 3.538335 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271877 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807047 12.012290 7.606811 0.000000 10 C 1.318932 1.355930 6.152128 10.863061 0.000000 11 C 2.201369 1.318663 5.760558 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198288 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463257 10.008172 5.715092 15 C 5.691022 6.889049 3.133079 10.287436 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189133 17 C 6.463535 8.097462 2.300814 7.744381 7.716028 18 C 5.740915 7.617432 1.376349 6.843734 7.045183 19 C 8.882503 11.095714 6.465056 1.159414 9.992913 20 C 6.220560 8.289059 2.455743 5.377781 7.515891 21 C 7.229083 9.254621 3.729607 4.819514 8.482285 22 C 7.971887 10.079864 4.867800 3.501348 9.181028 23 C 7.830834 10.036750 5.070825 2.586422 9.011786 24 C 6.911022 9.155713 4.228668 3.501567 8.108675 25 C 6.047402 8.245425 2.849237 4.820621 7.316366 26 C 3.621262 4.165706 4.409947 11.310339 4.258540 27 C 4.000673 4.543392 5.167414 11.524347 4.469962 28 C 4.962969 4.962431 6.510103 12.848677 5.124522 29 C 5.550346 5.068326 7.178616 13.908594 5.572781 30 C 5.280028 4.722879 6.658384 13.739974 5.398671 31 C 4.366358 4.258657 5.336320 12.503018 4.761857 32 H 2.094531 2.144697 6.883060 10.891937 1.077440 33 H 3.224362 2.147002 6.088920 12.467793 3.140536 34 H 3.497414 5.417407 1.961282 8.143396 4.744696 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351113 8.954528 3.340556 7.705690 8.582017 37 H 7.624917 9.511917 4.075902 5.620154 8.858061 38 H 8.841486 10.899550 5.825721 3.483165 10.018468 39 H 7.088735 9.347387 4.861795 3.484089 8.221063 40 H 5.505097 7.690761 2.492031 5.631990 6.768406 41 H 3.954440 4.918946 4.919412 10.749318 4.542462 42 H 6.461706 5.754149 8.247089 14.916443 6.338559 43 H 6.035291 5.191625 7.413518 14.629792 6.057133 44 H 3.283768 3.899719 3.763641 10.633753 4.107086 45 H 2.618468 4.195365 2.695702 8.930887 3.814511 46 H 5.622655 7.074745 2.924621 9.531933 6.711150 47 H 6.651942 7.841406 3.442837 10.486340 7.718222 48 H 5.879871 6.795544 4.132802 11.228142 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644507 4.772223 3.903889 4.682937 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192110 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531366 6.310003 6.508868 6.131032 6.725124 22 C 9.485463 7.381150 7.567838 7.321308 7.829408 23 C 9.563987 7.548623 7.585021 7.508313 7.869309 24 C 8.698331 6.686766 6.541378 6.558235 6.809044 25 C 7.652535 5.486599 5.287188 5.200070 5.508849 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555050 3.567977 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824365 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584702 5.821966 4.936893 5.688615 37 H 8.707633 6.489533 6.815488 6.306818 7.009122 38 H 10.311792 8.253935 8.534804 8.253647 8.805278 39 H 9.001703 7.130987 6.869983 7.025346 7.144836 40 H 7.110023 4.979866 4.552389 4.566396 4.737571 41 H 4.531318 3.894747 2.722406 3.780365 3.654290 42 H 5.438292 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560217 11.426415 7.714704 32 H 7.059224 8.501370 7.732728 10.104690 8.038694 33 H 5.474133 7.182627 7.017623 11.440403 8.010775 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044619 4.662554 4.599611 9.535418 5.744033 45 H 2.631766 3.929840 3.455211 7.854343 4.314546 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526506 4.395802 9.382220 5.560868 48 H 3.427878 5.713617 5.374971 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885041 6.674443 27 C 8.706645 9.618977 9.369381 8.139039 7.046757 28 C 10.083632 11.000461 10.732927 9.484241 8.412846 29 C 10.820399 11.833980 11.694228 10.505097 9.356408 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965991 9.529676 9.243942 8.345845 7.705019 33 H 8.978215 10.028552 10.214734 9.380384 8.252630 34 H 5.149242 6.027623 5.844138 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705361 7.418600 6.423741 42 H 11.894958 12.899879 12.734361 11.525822 10.396848 43 H 10.990514 12.148165 12.253524 11.212324 9.951659 44 H 6.707988 7.877723 8.206657 7.445520 6.197689 45 H 5.310509 6.356022 6.568142 5.796686 4.630916 46 H 6.362722 7.338455 7.212623 6.061725 4.842019 47 H 6.749212 7.894668 8.044738 7.085140 5.784562 48 H 7.780695 8.868324 8.852746 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137659 5.712886 6.259625 6.255192 33 H 3.393895 4.307497 4.737144 4.448508 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528854 9.938517 9.113531 37 H 8.326253 9.154249 10.513607 11.135762 10.472799 38 H 10.034497 10.646434 12.028827 12.830287 12.335240 39 H 8.101029 8.172768 9.469653 10.584646 10.536100 40 H 5.845621 6.097650 7.445853 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485252 5.324346 47 H 3.995952 4.611065 5.522611 5.912992 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717603 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388306 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763669 9.348789 8.016691 5.250526 5.199778 37 H 9.098725 9.414842 9.050796 5.696798 6.828834 38 H 10.984095 10.351022 10.832937 7.057634 8.936631 39 H 9.377323 8.350083 9.752857 4.963909 8.038060 40 H 7.067248 7.169719 7.724688 2.690997 5.585011 41 H 3.358322 5.064655 5.006785 3.154351 4.414025 42 H 3.376736 6.943207 5.222278 6.904329 5.947166 43 H 2.129381 6.933909 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705196 2.395459 3.255559 46 H 4.353278 7.438494 6.391969 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595273 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348358 5.422637 42 H 10.993722 12.213766 13.900958 11.566657 9.466212 43 H 9.610344 11.099116 13.062655 11.485670 9.182399 44 H 5.522565 6.719491 8.685162 7.983111 5.777180 45 H 4.826458 5.503157 7.206613 6.318476 4.272233 46 H 5.800015 6.802141 8.358511 6.287322 3.970835 47 H 5.429682 6.936616 8.818329 7.499766 5.133104 48 H 6.718207 8.072401 9.857013 7.990513 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816433 6.074741 4.766717 4.906402 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495736337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097215361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000015 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 456. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000085 0.000005706 0.000002213 2 9 0.000002898 0.000004338 0.000001988 3 9 -0.000002725 -0.000002442 -0.000001298 4 8 -0.000001112 -0.000001363 -0.000000664 5 7 0.000004923 -0.000001347 -0.000000152 6 7 0.000004654 -0.000003635 -0.000000713 7 7 0.000007479 -0.000003158 -0.000000372 8 7 -0.000001516 0.000001308 0.000000334 9 7 -0.000003693 -0.000007448 -0.000003340 10 6 0.000006221 -0.000004825 -0.000001113 11 6 0.000006294 -0.000000748 0.000000702 12 6 0.000003117 0.000000471 0.000000559 13 6 0.000000287 0.000000755 0.000000338 14 6 -0.000001160 0.000003165 0.000001102 15 6 -0.000004050 0.000003427 0.000000852 16 6 -0.000000789 0.000003117 0.000001140 17 6 -0.000000282 0.000004014 0.000001505 18 6 -0.000001068 0.000001729 0.000000524 19 6 -0.000003101 -0.000005948 -0.000002628 20 6 -0.000001627 -0.000000244 -0.000000304 21 6 -0.000000880 -0.000000029 -0.000000131 22 6 -0.000001401 -0.000001878 -0.000000913 23 6 -0.000002714 -0.000003986 -0.000001860 24 6 -0.000003444 -0.000004213 -0.000002065 25 6 -0.000002936 -0.000002347 -0.000001270 26 6 0.000000162 0.000000861 0.000000389 27 6 -0.000001209 -0.000000885 -0.000000540 28 6 -0.000001446 -0.000000716 -0.000000367 29 6 -0.000000033 0.000001018 0.000000355 30 6 0.000001410 0.000002738 0.000001176 31 6 0.000001382 0.000002664 0.000001213 32 1 0.000006598 -0.000006714 -0.000001816 33 1 0.000006833 0.000000898 0.000001176 34 1 -0.000001334 -0.000001172 -0.000000614 35 1 -0.000000140 0.000004780 0.000001830 36 1 0.000000128 0.000004881 0.000001899 37 1 0.000000159 0.000001567 0.000000632 38 1 -0.000000793 -0.000001709 -0.000000741 39 1 -0.000004440 -0.000005848 -0.000002805 40 1 -0.000003516 -0.000002521 -0.000001395 41 1 -0.000002315 -0.000002269 -0.000001173 42 1 -0.000000201 0.000001049 0.000000400 43 1 0.000002419 0.000004169 0.000001909 44 1 0.000004060 0.000002350 0.000001382 45 1 0.000003159 0.000000114 0.000000422 46 1 -0.000005069 0.000001768 0.000000071 47 1 -0.000005019 0.000005045 0.000001336 48 1 -0.000004257 0.000003511 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002802 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 0.000000035 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.55D-11 DEPred=-1.48D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.64635095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.239963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706987 2 9 0 -1.697888 11.030899 3.033327 3 9 0 2.321177 9.169576 -0.074203 4 8 0 1.177292 8.315274 4.492400 5 7 0 1.079643 11.286680 4.980744 6 7 0 2.365487 11.070306 5.325315 7 7 0 2.158498 13.025116 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577081 4.015055 12.028577 10 6 0 2.968297 12.140103 4.843925 11 6 0 0.977180 12.448414 4.315639 12 6 0 0.046928 10.313801 5.240876 13 6 0 0.063481 9.133602 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262555 7.089614 3.487102 16 6 0 -1.427921 7.895397 5.824340 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820744 4.525182 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209407 6.270653 10.078578 22 6 0 0.686335 5.659759 10.934056 23 6 0 1.889811 5.153211 10.432549 24 6 0 2.181399 5.264911 9.070384 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424143 10.533363 0.153404 30 6 0 -0.604209 11.000369 0.960200 31 6 0 -0.697876 10.542427 2.259060 32 1 0 4.029006 12.289443 4.959982 33 1 0 0.037373 12.824352 3.947011 34 1 0 0.991750 7.853978 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464431 5.577808 11.987985 39 1 0 3.110730 4.872433 8.683984 40 1 0 1.494947 5.956796 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864799 -0.868130 43 1 0 -1.328726 11.713610 0.596346 44 1 0 -0.907542 10.831519 5.209494 45 1 0 0.199179 9.921043 6.243318 46 1 0 -0.412158 6.452169 3.721670 47 1 0 -2.178104 6.518181 3.627616 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401843 5.619255 3.012850 0.000000 6 N 6.202053 4.665381 5.724468 3.113800 1.348681 7 N 7.487704 4.498613 5.767310 4.819137 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568289 13.214525 9.002490 10.430037 10 C 7.364442 5.126586 5.781936 4.237993 2.077032 11 C 6.296994 3.287804 5.641615 4.141755 1.342568 12 C 3.966856 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301201 17 C 1.711866 6.243504 9.474285 4.990795 5.951788 18 C 2.538383 6.275039 8.760630 4.097416 5.467155 19 C 8.171579 11.458462 12.308116 7.974153 9.425895 20 C 3.975438 7.546961 9.488411 4.770955 6.242646 21 C 4.688188 8.631980 10.857558 6.108092 7.267055 22 C 6.059614 9.846583 11.669332 6.984822 8.201150 23 C 6.749029 10.107784 11.256514 6.766956 8.246090 24 C 6.283989 9.205517 9.944316 5.592038 7.362114 25 C 4.971899 7.896520 8.988371 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349642 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344126 3.602732 4.781205 4.368308 31 C 5.531246 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171973 6.163868 4.913748 3.115238 33 H 6.208881 2.657522 5.894346 4.682803 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851437 37 H 4.410462 8.649395 11.383068 6.625185 7.512204 38 H 6.753028 10.705032 12.721819 8.011597 9.059312 39 H 7.106788 9.642584 9.787475 5.758534 7.679965 40 H 4.915186 7.283272 7.966888 3.581691 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889341 43 H 7.269944 2.557587 4.499282 5.745264 5.020504 44 H 3.696820 2.323812 6.411251 3.345480 2.051439 45 H 3.624992 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805382 5.409628 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807051 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863068 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198277 4.419699 2.953873 9.960630 4.224014 14 C 4.643561 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097477 2.300814 7.744381 7.716062 18 C 5.740940 7.617438 1.376349 6.843735 7.045205 19 C 8.882510 11.095706 6.465057 1.159414 9.992922 20 C 6.220581 8.289061 2.455743 5.377781 7.515910 21 C 7.229126 9.254637 3.729608 4.819514 8.482325 22 C 7.971923 10.079875 4.867801 3.501348 9.181063 23 C 7.830844 10.036745 5.070826 2.586423 9.011799 24 C 6.911009 9.155693 4.228669 3.501567 8.108664 25 C 6.047391 8.245407 2.849237 4.820622 7.316357 26 C 3.621230 4.165704 4.409946 11.310338 4.258515 27 C 4.000634 4.543399 5.167417 11.524355 4.469934 28 C 4.962922 4.962430 6.510106 12.848687 5.124481 29 C 5.550296 5.068310 7.178618 13.908598 5.572731 30 C 5.279983 4.722854 6.658383 13.739970 5.398622 31 C 4.366322 4.258637 5.336317 12.503011 4.761819 32 H 2.094531 2.144697 6.883072 10.891959 1.077440 33 H 3.224363 2.147002 6.088906 12.467756 3.140536 34 H 3.497417 5.417421 1.961284 8.143397 4.744706 35 H 5.063378 5.866717 3.314892 10.914406 6.005886 36 H 7.351160 8.954545 3.340556 7.705689 8.582058 37 H 7.624978 9.511947 4.075903 5.620153 8.858119 38 H 8.841534 10.899569 5.825722 3.483165 10.018515 39 H 7.088700 9.347353 4.861796 3.484090 8.221032 40 H 5.505060 7.690730 2.492031 5.631990 6.768375 41 H 3.954409 4.918964 4.919418 10.749332 4.542446 42 H 6.461654 5.754131 8.247092 14.916450 6.338505 43 H 6.035246 5.191591 7.413516 14.629785 6.057081 44 H 3.283771 3.899715 3.763618 10.633716 4.107086 45 H 2.618478 4.195365 2.695689 8.930853 3.814517 46 H 5.622649 7.074757 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879851 6.795544 4.132810 11.228163 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703040 4.263520 4.238387 3.656513 4.326014 19 C 10.730341 8.835925 8.881151 8.881422 9.192129 20 C 7.544417 5.242678 5.249810 4.912713 5.438193 21 C 8.531365 6.310001 6.508872 6.131034 6.725129 22 C 9.485456 7.381142 7.567840 7.321310 7.829418 23 C 9.563968 7.548601 7.585016 7.508316 7.869327 24 C 8.698302 6.686732 6.541368 6.558238 6.809067 25 C 7.652509 5.486567 5.287177 5.200073 5.508870 26 C 3.289673 2.527683 1.516853 2.516192 3.004264 27 C 4.022768 3.635859 2.525835 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702416 4.709088 5.898182 34 H 4.704737 2.636487 1.919518 2.479501 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918804 5.584714 5.821972 4.936892 5.688608 37 H 8.707643 6.489544 6.815498 6.306820 7.009121 38 H 10.311791 8.253933 8.534809 8.253649 8.805285 39 H 9.001664 7.130944 6.869967 7.025349 7.144864 40 H 7.109988 4.979823 4.552371 4.566399 4.737599 41 H 4.531349 3.894747 2.722406 3.780365 3.654291 42 H 5.438303 6.153164 5.413616 6.115860 6.037383 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898831 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782038 6.560216 11.426409 7.714701 32 H 7.059236 8.501414 7.732759 10.104714 8.038726 33 H 5.474125 7.182612 7.017605 11.440369 8.010751 34 H 2.470339 4.214159 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971412 9.579861 13.921148 10.586350 43 H 6.474606 8.684664 8.601619 13.555056 9.809000 44 H 3.044609 4.662549 4.599592 9.535382 5.744007 45 H 2.631775 3.929861 3.455211 7.854311 4.314532 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526499 4.395808 9.382247 5.560883 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618987 9.369388 8.139042 7.046758 28 C 10.083642 11.000472 10.732935 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505098 9.356408 30 C 10.279635 11.387074 11.407664 10.316501 9.085672 31 C 8.923648 10.050475 10.126485 9.084962 7.825987 32 H 8.966048 9.529729 9.243969 8.345844 7.705019 33 H 8.978194 10.028527 10.214702 9.380349 8.252598 34 H 5.149252 6.027631 5.844140 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286430 9.087103 8.705373 7.418608 6.423747 42 H 11.894965 12.899886 12.734366 11.525824 10.396849 43 H 10.990513 12.148162 12.253519 11.212316 9.951652 44 H 6.707970 7.877700 8.206624 7.445479 6.197650 45 H 5.310509 6.356012 6.568114 5.796643 4.630875 46 H 6.362730 7.338468 7.212645 6.061754 4.842045 47 H 6.749218 7.894680 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137617 5.712826 6.259557 6.255130 33 H 3.393934 4.307550 4.737201 4.448559 3.558031 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326262 9.154262 10.513620 11.135771 10.472805 38 H 10.034504 10.646447 12.028840 12.830295 12.335242 39 H 8.101020 8.172767 9.469654 10.584643 10.536091 40 H 5.845610 6.097645 7.445852 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717557 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399251 3.488745 0.000000 36 H 7.763671 9.348842 8.016673 5.250535 5.199777 37 H 9.098730 9.414918 9.050783 5.696814 6.828833 38 H 10.984096 10.351090 10.832914 7.057646 8.936629 39 H 9.377310 8.350058 9.752817 4.963897 8.038059 40 H 7.067236 7.169691 7.724653 2.690977 5.585012 41 H 3.358322 5.064624 5.006838 3.154354 4.414025 42 H 3.376736 6.943131 5.222328 6.904331 5.947166 43 H 2.129381 6.933845 3.785094 6.532442 4.530476 44 H 2.971967 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395450 3.255569 46 H 4.353283 7.438490 6.391993 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595249 5.774953 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138260 7.348361 5.422636 42 H 10.993724 12.213775 13.900967 11.566657 9.466210 43 H 9.610344 11.099119 13.062653 11.485659 9.182390 44 H 5.522562 6.719485 8.685144 7.983063 5.777134 45 H 4.826482 5.503175 7.206611 6.318421 4.272178 46 H 5.800007 6.802142 8.358521 6.287357 3.970871 47 H 5.429671 6.936612 8.818336 7.499807 5.133145 48 H 6.718201 8.072401 9.857020 7.990539 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906409 48 H 3.315796 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498137831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099616789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000015 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 0.000005700 0.000002201 2 9 0.000002981 0.000004235 0.000001973 3 9 -0.000002693 -0.000002453 -0.000001323 4 8 -0.000001079 -0.000001324 -0.000000623 5 7 0.000004632 -0.000001223 0.000000269 6 7 0.000004274 -0.000003744 -0.000001034 7 7 0.000007528 -0.000002940 -0.000000276 8 7 -0.000001462 0.000001274 0.000000203 9 7 -0.000003657 -0.000007455 -0.000003369 10 6 0.000006395 -0.000004587 -0.000001023 11 6 0.000006453 -0.000001412 0.000000316 12 6 0.000003280 0.000000778 0.000000645 13 6 0.000000219 0.000000916 0.000000229 14 6 -0.000001128 0.000003208 0.000001105 15 6 -0.000004073 0.000003369 0.000000781 16 6 -0.000000999 0.000003226 0.000001059 17 6 -0.000000244 0.000004075 0.000001562 18 6 -0.000001140 0.000001677 0.000000630 19 6 -0.000003082 -0.000006025 -0.000002497 20 6 -0.000001629 -0.000000235 -0.000000284 21 6 -0.000000850 -0.000000026 -0.000000111 22 6 -0.000001486 -0.000001817 -0.000000850 23 6 -0.000002752 -0.000003939 -0.000001917 24 6 -0.000003433 -0.000004227 -0.000002173 25 6 -0.000002938 -0.000002359 -0.000001285 26 6 0.000000069 0.000000929 0.000000238 27 6 -0.000001472 -0.000000790 -0.000000275 28 6 -0.000001290 -0.000000793 -0.000000478 29 6 -0.000000135 0.000001081 0.000000338 30 6 0.000001253 0.000002740 0.000001420 31 6 0.000001633 0.000002446 0.000001269 32 1 0.000006622 -0.000006701 -0.000001761 33 1 0.000006919 0.000000893 0.000001147 34 1 -0.000001303 -0.000001201 -0.000000633 35 1 -0.000000079 0.000004731 0.000001845 36 1 0.000000130 0.000004865 0.000001900 37 1 0.000000176 0.000001591 0.000000626 38 1 -0.000000766 -0.000001699 -0.000000751 39 1 -0.000004432 -0.000005888 -0.000002800 40 1 -0.000003531 -0.000002547 -0.000001409 41 1 -0.000002276 -0.000002277 -0.000001167 42 1 -0.000000174 0.000001054 0.000000338 43 1 0.000002422 0.000004169 0.000001874 44 1 0.000004162 0.000002324 0.000001433 45 1 0.000003112 0.000000060 0.000000362 46 1 -0.000005080 0.000001772 0.000000059 47 1 -0.000005007 0.000005056 0.000001344 48 1 -0.000004255 0.000003495 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007528 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000069 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= 4.32D-11 DEPred=-1.24D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.38251737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00002 0.00002 1.24384 D6 -0.85099 0.00000 0.00000 0.00002 0.00002 -0.85097 D7 -2.93425 0.00000 0.00000 0.00002 0.00002 -2.93423 D8 0.00645 0.00000 0.00000 0.00001 0.00001 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00005 -0.00005 -1.34740 D15 2.79724 -0.00000 0.00000 -0.00005 -0.00005 2.79719 D16 0.75027 -0.00000 0.00000 -0.00005 -0.00005 0.75022 D17 1.70802 -0.00000 0.00000 -0.00005 -0.00005 1.70798 D18 -0.43057 -0.00000 0.00000 -0.00005 -0.00005 -0.43062 D19 -2.47754 -0.00000 0.00000 -0.00005 -0.00005 -2.47759 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00588 D83 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 -0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D94 0.00358 0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000050 0.000004 NO Predicted change in Energy=-4.274427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103239 6.707005 2 9 0 -1.697915 11.030877 3.033294 3 9 0 2.321198 9.169574 -0.074185 4 8 0 1.177296 8.315315 4.492422 5 7 0 1.079619 11.286703 4.980755 6 7 0 2.365443 11.070351 5.325410 7 7 0 2.158508 13.025115 4.211849 8 7 0 -0.480522 7.326302 6.511774 9 7 0 3.577078 4.014990 12.028536 10 6 0 2.968275 12.140134 4.844015 11 6 0 0.977188 12.448408 4.315593 12 6 0 0.046894 10.313830 5.240868 13 6 0 0.063473 9.133621 4.239534 14 6 0 -1.258145 8.319285 4.395901 15 6 0 -1.262530 7.089608 3.487113 16 6 0 -1.427918 7.895407 5.824344 17 6 0 -2.170515 7.374896 8.072320 18 6 0 -0.877204 7.027850 7.795482 19 6 0 2.820743 4.525132 11.313027 20 6 0 0.069099 6.385302 8.712480 21 6 0 -0.209373 6.270693 10.078583 22 6 0 0.686367 5.659782 10.934053 23 6 0 1.889813 5.153180 10.432527 24 6 0 2.181374 5.264842 9.070353 25 6 0 1.275707 5.875496 8.223198 26 6 0 0.192781 9.629642 2.811919 27 6 0 1.221357 9.171556 1.995051 28 6 0 1.317751 9.627872 0.693665 29 6 0 0.424141 10.533334 0.153391 30 6 0 -0.604223 11.000335 0.960174 31 6 0 -0.697891 10.542409 2.259040 32 1 0 4.028976 12.289486 4.960131 33 1 0 0.037400 12.824323 3.946895 34 1 0 0.991750 7.854010 5.328320 35 1 0 -2.085142 8.975111 4.125325 36 1 0 -2.727337 7.232285 8.982057 37 1 0 -1.127583 6.672453 10.482511 38 1 0 0.464485 5.577861 11.987988 39 1 0 3.110681 4.872322 8.683939 40 1 0 1.494902 5.956716 7.169158 41 1 0 1.937669 8.464648 2.381750 42 1 0 0.534643 10.864758 -0.868146 43 1 0 -1.328750 11.713560 0.596306 44 1 0 -0.907575 10.831547 5.209457 45 1 0 0.199121 9.921081 6.243317 46 1 0 -0.412123 6.452178 3.721689 47 1 0 -2.178070 6.518161 3.627629 48 1 0 -1.197693 7.387431 2.442140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647014 4.215468 4.784576 0.000000 5 N 5.382591 3.401874 5.619268 3.012832 0.000000 6 N 6.201985 4.665430 5.724555 3.113805 1.348681 7 N 7.487675 4.498664 5.767300 4.819098 2.185702 8 N 2.551100 5.225490 7.390679 2.793616 4.523586 9 N 9.328367 12.568318 13.214493 9.002487 10.430069 10 C 7.364386 5.126645 5.782009 4.237978 2.077032 11 C 6.296978 3.287835 5.641566 4.141710 1.342568 12 C 3.966820 2.903773 5.893349 2.414961 1.442450 13 C 3.993441 2.856061 4.868962 1.405054 2.493536 14 C 2.844652 3.066403 5.789331 2.437356 3.822665 15 C 3.752987 3.991129 5.463718 2.909597 5.033113 16 C 1.731159 4.206428 7.104366 2.955922 4.301194 17 C 1.711866 6.243503 9.474276 4.990781 5.951754 18 C 2.538383 6.275048 8.760617 4.097407 5.467145 19 C 8.171579 11.458489 12.308086 7.974150 9.425923 20 C 3.975438 7.546977 9.488393 4.770948 6.242649 21 C 4.688190 8.631988 10.857532 6.108070 7.267029 22 C 6.059616 9.846596 11.669302 6.984803 8.201137 23 C 6.749029 10.107808 11.256488 6.766952 8.246111 24 C 6.283987 9.205548 9.944297 5.592049 7.362166 25 C 4.971896 7.896549 8.988357 4.458822 6.311343 26 C 5.204119 2.363726 3.615442 2.349641 2.869875 27 C 6.352217 3.613471 2.343372 2.640445 3.661744 28 C 7.503062 4.066513 1.344075 4.021577 4.602995 29 C 7.740949 3.611719 2.347437 4.930927 4.929569 30 C 6.833862 2.344125 3.602732 4.781205 4.368341 31 C 5.531238 1.355772 4.055061 3.669369 3.334853 32 H 8.283881 6.172040 6.163983 4.913742 3.115238 33 H 6.208891 2.657524 5.894235 4.682747 2.125879 34 H 4.138682 4.753307 5.717097 0.972602 3.451362 35 H 2.844897 2.359798 6.090117 3.348670 4.011350 36 H 2.442362 7.132797 10.547810 6.047804 6.851397 37 H 4.410465 8.649392 11.383037 6.625152 7.512148 38 H 6.753032 10.705041 12.721785 8.011571 9.059282 39 H 7.106785 9.642623 9.787461 5.758558 7.680044 40 H 4.915180 7.283307 7.966884 3.581729 5.776706 41 H 6.501265 4.497501 2.583724 2.248422 3.931293 42 H 8.764896 4.498127 2.587625 5.970624 5.889370 43 H 7.269938 2.557587 4.499282 5.745263 5.020541 44 H 3.696804 2.323802 6.411240 3.345481 2.051441 45 H 3.624927 3.890326 6.706624 2.569230 2.057733 46 H 4.223800 4.805375 5.409616 2.567404 5.213748 47 H 3.538353 4.576941 6.401315 3.903346 5.931482 48 H 4.648451 3.724834 4.678731 3.271880 5.180255 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850245 6.688094 0.000000 9 N 9.807042 12.012297 7.606811 0.000000 10 C 1.318932 1.355930 6.152121 10.863054 0.000000 11 C 2.201368 1.318663 5.760564 11.720557 2.082952 12 C 2.440316 3.587320 3.289178 9.910097 3.468046 13 C 3.198298 4.419690 2.953880 9.960640 4.224025 14 C 4.643570 5.818267 2.463256 10.008169 5.715096 15 C 5.691031 6.889048 3.133071 10.287419 6.726715 16 C 4.971800 6.463474 1.301537 8.865642 6.189124 17 C 6.463499 8.097447 2.300814 7.744381 7.715997 18 C 5.740891 7.617425 1.376349 6.843734 7.045162 19 C 8.882497 11.095720 6.465055 1.159414 9.992904 20 C 6.220541 8.289055 2.455743 5.377781 7.515872 21 C 7.229042 9.254601 3.729606 4.819515 8.482245 22 C 7.971852 10.079849 4.867799 3.501349 9.180992 23 C 7.830823 10.036752 5.070824 2.586423 9.011774 24 C 6.911035 9.155731 4.228668 3.501567 8.108685 25 C 6.047414 8.245442 2.849236 4.820622 7.316375 26 C 3.621290 4.165709 4.409947 11.310341 4.258562 27 C 4.000706 4.543387 5.167411 11.524340 4.469986 28 C 4.963009 4.962434 6.510100 12.848669 5.124558 29 C 5.550389 5.068341 7.178614 13.908591 5.572825 30 C 5.280067 4.722903 6.658384 13.739977 5.398713 31 C 4.366390 4.258675 5.336322 12.503024 4.761890 32 H 2.094531 2.144697 6.883049 10.891916 1.077440 33 H 3.224362 2.147002 6.088932 12.467823 3.140536 34 H 3.497411 5.417394 1.961281 8.143396 4.744687 35 H 5.063392 5.866735 3.314893 10.914407 6.005906 36 H 7.351070 8.954510 3.340556 7.705690 8.581979 37 H 7.624856 9.511883 4.075900 5.620155 8.858003 38 H 8.841439 10.899525 5.825719 3.483166 10.018420 39 H 7.088770 9.347420 4.861795 3.484089 8.221094 40 H 5.505135 7.690794 2.492031 5.631990 6.768439 41 H 3.954467 4.918931 4.919408 10.749307 4.542476 42 H 6.461752 5.754167 8.247087 14.916439 6.338607 43 H 6.035329 5.191656 7.413520 14.629799 6.057179 44 H 3.283766 3.899722 3.763661 10.633785 4.107086 45 H 2.618459 4.195365 2.695711 8.930916 3.814506 46 H 5.622661 7.074737 2.924610 9.531911 6.711151 47 H 6.651947 7.841407 3.442826 10.486317 7.718227 48 H 5.879888 6.795546 4.132795 11.228125 6.761101 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439254 1.547848 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866809 3.896902 2.549983 1.529058 0.000000 16 C 5.365695 2.892107 2.503806 1.499649 2.477763 17 C 7.054187 4.644497 4.772218 3.903889 4.682942 18 C 6.703047 4.263528 4.238385 3.656511 4.326006 19 C 10.730381 8.835971 8.881161 8.881417 9.192094 20 C 7.544434 5.242701 5.249813 4.912710 5.438174 21 C 8.531362 6.310001 6.508863 6.131030 6.725120 22 C 9.485464 7.381154 7.567836 7.321305 7.829400 23 C 9.564001 7.548641 7.585024 7.508310 7.869295 24 C 8.698357 6.686795 6.541388 6.558232 6.809024 25 C 7.652558 5.486627 5.287198 5.200068 5.508830 26 C 3.289646 2.527684 1.516852 2.516191 3.004261 27 C 4.022723 3.635860 2.525834 3.555049 3.567975 28 C 4.603234 4.771023 3.793505 4.696188 4.572087 29 C 4.614899 5.106165 4.334264 5.072572 5.081123 30 C 3.982036 4.384014 3.832055 4.406797 4.702401 31 C 3.266211 3.081923 2.546903 3.134061 3.707939 32 H 3.123155 4.454100 5.118980 6.635850 7.563633 33 H 1.077243 2.824365 3.702377 4.709078 5.898150 34 H 4.704712 2.636496 1.919520 2.479498 3.009341 35 H 4.634420 2.753576 2.157479 1.089607 2.153863 36 H 7.918795 5.584691 5.821960 4.936894 5.688622 37 H 8.707617 6.489518 6.815477 6.306816 7.009124 38 H 10.311786 8.253933 8.534798 8.253645 8.805273 39 H 9.001739 7.131026 6.869998 7.025344 7.144811 40 H 7.110058 4.979907 4.552407 4.566394 4.737545 41 H 4.531292 3.894747 2.722406 3.780365 3.654290 42 H 5.438286 6.153168 5.413616 6.115857 6.037373 43 H 4.437392 5.042181 4.676268 5.095391 5.453630 44 H 2.639235 1.086291 2.183262 2.663876 4.134557 45 H 3.272444 1.087349 2.157229 2.846457 4.213112 46 H 6.183662 4.175039 2.772092 2.157869 1.088363 47 H 6.752538 4.686160 3.498511 2.163458 1.088352 48 H 5.818370 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015035 2.496364 3.708428 1.398899 22 C 5.964674 4.392369 3.763906 2.446756 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140546 3.761304 2.479089 3.709133 1.398285 26 C 3.835223 6.192000 5.722769 10.258218 6.734809 27 C 4.828115 7.187905 6.530271 10.534324 7.363068 28 C 6.071573 8.466903 7.874880 11.877196 8.739267 29 C 6.522920 8.911645 8.507848 12.898825 9.517890 30 C 5.829168 8.135091 7.910537 12.682280 9.047107 31 C 4.500105 6.782034 6.560218 11.426421 7.714707 32 H 7.059213 8.501330 7.732699 10.104668 8.038666 33 H 5.474138 7.182638 7.017637 11.440432 8.010793 34 H 2.470333 4.214144 3.203501 7.088256 3.802753 35 H 2.117634 4.259900 4.326777 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598734 2.934298 37 H 4.825385 2.718484 2.721970 4.570560 2.155809 38 H 6.851475 5.050249 4.634620 2.667539 3.396652 39 H 6.157532 5.876052 4.619403 2.667716 3.397226 40 H 3.756318 4.032645 2.677032 4.580277 2.144398 41 H 4.847954 7.102628 6.268683 9.801394 6.920504 42 H 7.580113 9.971407 9.579855 13.921139 10.586343 43 H 6.474605 8.684662 8.601622 13.555069 9.809006 44 H 3.044628 4.662557 4.599626 9.535449 5.744054 45 H 2.631757 3.929820 3.455210 7.854370 4.314558 46 H 2.745160 4.782399 4.140470 8.473096 5.014384 47 H 2.699091 4.526514 4.395797 9.382198 5.560857 48 H 3.427878 5.713622 5.374968 10.150529 6.475044 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015527 9.053865 8.999572 7.885047 6.674449 27 C 8.706634 9.618967 9.369375 8.139038 7.046757 28 C 10.083622 11.000451 10.732919 9.484238 8.412844 29 C 10.820392 11.833974 11.694225 10.505098 9.356410 30 C 10.279631 11.387071 11.407669 10.316513 9.085683 31 C 8.923646 10.050475 10.126495 9.084980 7.826004 32 H 8.965937 9.529625 9.243917 8.345848 7.705022 33 H 8.978228 10.028569 10.214759 9.380416 8.252659 34 H 5.149232 6.027614 5.844137 4.703382 3.517878 35 H 6.802476 8.064208 8.377842 7.511495 6.139665 36 H 2.909841 4.235142 5.267316 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286402 9.087074 8.705350 7.418595 6.423738 42 H 11.894952 12.899872 12.734357 11.525821 10.396848 43 H 10.990513 12.148166 12.253529 11.212332 9.951666 44 H 6.708000 7.877741 8.206686 7.445557 6.197724 45 H 5.310505 6.356027 6.568166 5.796725 4.630953 46 H 6.362715 7.338444 7.212604 6.061699 4.841995 47 H 6.749208 7.894659 8.044718 7.085111 5.784535 48 H 7.780690 8.868316 8.852732 7.736710 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138675 5.137696 5.712938 6.259685 6.255246 33 H 3.393863 4.307454 4.737098 4.448468 3.557965 34 H 3.181744 3.591564 4.973217 5.854985 5.614908 35 H 2.709682 3.938222 4.876685 4.949830 4.038914 36 H 7.234985 8.256585 9.528851 9.938515 9.113529 37 H 8.326242 9.154235 10.513594 11.135752 10.472792 38 H 10.034490 10.646422 12.028815 12.830278 12.335236 39 H 8.101040 8.172771 9.469653 10.584649 10.536110 40 H 5.845633 6.097656 7.445856 8.444699 8.270182 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898887 4.197657 5.176222 5.237003 4.263440 45 H 3.443758 4.433342 5.668857 6.124760 5.451766 46 H 3.360039 3.611724 4.716611 5.485246 5.324340 47 H 3.995951 4.611065 5.522609 5.912990 5.448137 48 H 2.664144 3.038880 3.795286 4.214905 3.949875 31 32 33 34 35 31 C 0.000000 32 H 5.717643 0.000000 33 H 2.932003 4.152755 0.000000 34 H 4.416203 5.388297 5.246249 0.000000 35 H 2.804265 7.004600 4.399256 3.488743 0.000000 36 H 7.763667 9.348740 8.016703 5.250518 5.199779 37 H 9.098718 9.414768 9.050800 5.696783 6.828834 38 H 10.984092 10.350956 10.832950 7.057623 8.936632 39 H 9.377336 8.350110 9.752895 4.963921 8.038060 40 H 7.067261 7.169749 7.724722 2.691017 5.585011 41 H 3.358322 5.064681 5.006742 3.154349 4.414026 42 H 3.376736 6.943272 5.222238 6.904328 5.947166 43 H 2.129381 6.933966 3.785050 6.532442 4.530475 44 H 2.971957 5.153376 2.541299 3.533735 2.451196 45 H 4.130997 4.682275 3.705203 2.395467 3.255550 46 H 4.353274 7.438499 6.391950 2.552892 3.054031 47 H 4.500948 8.579695 6.691630 3.837265 2.508573 48 H 3.199565 7.595294 5.774906 3.652587 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175882 8.844776 10.138226 7.348357 5.422641 42 H 10.993720 12.213756 13.900949 11.566659 9.466215 43 H 9.610343 11.099112 13.062653 11.485682 9.182409 44 H 5.522565 6.719491 8.685174 7.983155 5.777222 45 H 4.826435 5.503135 7.206610 6.318527 4.272285 46 H 5.800021 6.802141 8.358503 6.287290 3.970802 47 H 5.429692 6.936623 8.818325 7.499729 5.133067 48 H 6.718213 8.072402 9.857008 7.990489 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657633 6.246468 4.715559 0.000000 45 H 4.478330 7.181644 6.118505 1.767085 0.000000 46 H 3.371497 6.436910 6.187920 4.651644 4.331918 47 H 4.720205 6.816429 6.074737 4.766721 4.906396 48 H 3.315802 5.103997 4.705281 4.427657 4.776967 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389084 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493620146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095099249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000025 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2086 326. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000011 0.000005717 0.000002224 2 9 0.000002812 0.000004402 0.000002028 3 9 -0.000002788 -0.000002415 -0.000001247 4 8 -0.000001100 -0.000001380 -0.000000680 5 7 0.000005175 -0.000001295 -0.000000359 6 7 0.000004903 -0.000003628 -0.000000555 7 7 0.000007322 -0.000003216 -0.000000429 8 7 -0.000001515 0.000001293 0.000000413 9 7 -0.000003734 -0.000007426 -0.000003354 10 6 0.000006116 -0.000005042 -0.000001094 11 6 0.000006195 -0.000000396 0.000000786 12 6 0.000002998 0.000000312 0.000000540 13 6 0.000000313 0.000000600 0.000000429 14 6 -0.000001178 0.000003145 0.000001102 15 6 -0.000004035 0.000003455 0.000000883 16 6 -0.000000694 0.000003074 0.000001208 17 6 -0.000000303 0.000003991 0.000001469 18 6 -0.000001013 0.000001765 0.000000449 19 6 -0.000003061 -0.000005952 -0.000002628 20 6 -0.000001615 -0.000000258 -0.000000294 21 6 -0.000000895 -0.000000019 -0.000000185 22 6 -0.000001382 -0.000001898 -0.000000927 23 6 -0.000002724 -0.000003976 -0.000001918 24 6 -0.000003444 -0.000004208 -0.000002022 25 6 -0.000002952 -0.000002340 -0.000001234 26 6 0.000000292 0.000000764 0.000000487 27 6 -0.000001032 -0.000000946 -0.000000734 28 6 -0.000001493 -0.000000702 -0.000000309 29 6 0.000000024 0.000000972 0.000000378 30 6 0.000001495 0.000002762 0.000000979 31 6 0.000001194 0.000002845 0.000001165 32 1 0.000006601 -0.000006713 -0.000001842 33 1 0.000006833 0.000000890 0.000001195 34 1 -0.000001361 -0.000001146 -0.000000610 35 1 -0.000000177 0.000004817 0.000001811 36 1 0.000000122 0.000004887 0.000001898 37 1 0.000000159 0.000001550 0.000000639 38 1 -0.000000795 -0.000001721 -0.000000718 39 1 -0.000004445 -0.000005833 -0.000002791 40 1 -0.000003506 -0.000002513 -0.000001387 41 1 -0.000002346 -0.000002252 -0.000001176 42 1 -0.000000215 0.000001047 0.000000436 43 1 0.000002422 0.000004161 0.000001934 44 1 0.000003975 0.000002375 0.000001359 45 1 0.000003179 0.000000115 0.000000473 46 1 -0.000005057 0.000001767 0.000000080 47 1 -0.000005024 0.000005046 0.000001336 48 1 -0.000004256 0.000003522 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000086 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= -2.77D-11 DEPred=-4.27D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.26130708D-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: 0.45500 0.54500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.277695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103216 6.706995 2 9 0 -1.697901 11.030889 3.033312 3 9 0 2.321188 9.169576 -0.074194 4 8 0 1.177294 8.315293 4.492410 5 7 0 1.079631 11.286691 4.980749 6 7 0 2.365467 11.070327 5.325358 7 7 0 2.158501 13.025117 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577079 4.015024 12.028558 10 6 0 2.968286 12.140119 4.843966 11 6 0 0.977182 12.448412 4.315619 12 6 0 0.046912 10.313814 5.240872 13 6 0 0.063478 9.133611 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262543 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374874 8.072311 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525158 11.313044 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270673 10.078580 22 6 0 0.686350 5.659771 10.934055 23 6 0 1.889812 5.153196 10.432539 24 6 0 2.181386 5.264877 9.070369 25 6 0 1.275718 5.875522 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627877 0.693663 29 6 0 0.424143 10.533350 0.153398 30 6 0 -0.604215 11.000354 0.960188 31 6 0 -0.697883 10.542418 2.259051 32 1 0 4.028991 12.289464 4.960049 33 1 0 0.037383 12.824339 3.946959 34 1 0 0.991750 7.853993 5.328311 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127614 6.672411 10.482502 38 1 0 0.464457 5.577835 11.987987 39 1 0 3.110705 4.872378 8.683962 40 1 0 1.494925 5.956756 7.169173 41 1 0 1.937661 8.464635 2.381737 42 1 0 0.534644 10.864780 -0.868137 43 1 0 -1.328737 11.713587 0.596327 44 1 0 -0.907557 10.831531 5.209477 45 1 0 0.199152 9.921061 6.243318 46 1 0 -0.412142 6.452173 3.721679 47 1 0 -2.178088 6.518172 3.627622 48 1 0 -1.197705 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382612 3.401857 5.619260 3.012842 0.000000 6 N 6.202021 4.665403 5.724507 3.113803 1.348681 7 N 7.487689 4.498636 5.767306 4.819120 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523582 9 N 9.328367 12.568303 13.214510 9.002489 10.430053 10 C 7.364416 5.126612 5.781969 4.237987 2.077032 11 C 6.296985 3.287818 5.641594 4.141735 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752975 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243503 9.474281 4.990789 5.951772 18 C 2.538383 6.275043 8.760624 4.097411 5.467150 19 C 8.171580 11.458475 12.308102 7.974152 9.425909 20 C 3.975438 7.546969 9.488403 4.770952 6.242647 21 C 4.688189 8.631983 10.857546 6.108082 7.267042 22 C 6.059615 9.846589 11.669318 6.984813 8.201144 23 C 6.749029 10.107795 11.256502 6.766954 8.246100 24 C 6.283988 9.205532 9.944308 5.592043 7.362140 25 C 4.971898 7.896534 8.988365 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021577 4.602985 29 C 7.740951 3.611719 2.347437 4.930927 4.929554 30 C 6.833866 2.344125 3.602732 4.781205 4.368322 31 C 5.531242 1.355772 4.055061 3.669369 3.334837 32 H 8.283918 6.172003 6.163919 4.913746 3.115238 33 H 6.208884 2.657523 5.894297 4.682778 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090117 3.348669 4.011345 36 H 2.442361 7.132798 10.547815 6.047812 6.851418 37 H 4.410463 8.649392 11.383053 6.625168 7.512176 38 H 6.753030 10.705036 12.721803 8.011584 9.059297 39 H 7.106786 9.642603 9.787469 5.758546 7.680004 40 H 4.915183 7.283290 7.966887 3.581710 5.776667 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889354 43 H 7.269941 2.557587 4.499282 5.745263 5.020521 44 H 3.696811 2.323807 6.411246 3.345481 2.051440 45 H 3.624962 3.890330 6.706618 2.569227 2.057734 46 H 4.223787 4.805379 5.409623 2.567401 5.213752 47 H 3.538334 4.576942 6.401318 3.903344 5.931481 48 H 4.648440 3.724839 4.678733 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807049 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863064 0.000000 11 C 2.201369 1.318663 5.760556 11.720535 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468046 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691021 6.889050 3.133080 10.287439 6.726708 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463540 8.097462 2.300814 7.744381 7.716032 18 C 5.740918 7.617432 1.376349 6.843735 7.045185 19 C 8.882506 11.095714 6.465056 1.159414 9.992916 20 C 6.220563 8.289059 2.455743 5.377781 7.515893 21 C 7.229087 9.254619 3.729607 4.819514 8.482288 22 C 7.971890 10.079863 4.867800 3.501349 9.181030 23 C 7.830836 10.036749 5.070825 2.586423 9.011789 24 C 6.911024 9.155713 4.228668 3.501567 8.108677 25 C 6.047404 8.245425 2.849237 4.820622 7.316368 26 C 3.621257 4.165706 4.409947 11.310340 4.258536 27 C 4.000666 4.543394 5.167415 11.524349 4.469957 28 C 4.962961 4.962432 6.510103 12.848679 5.124515 29 C 5.550338 5.068324 7.178616 13.908595 5.572773 30 C 5.280020 4.722876 6.658384 13.739974 5.398663 31 C 4.366352 4.258654 5.336320 12.503018 4.761851 32 H 2.094531 2.144697 6.883062 10.891943 1.077440 33 H 3.224362 2.147002 6.088918 12.467788 3.140536 34 H 3.497415 5.417409 1.961283 8.143397 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351118 8.954528 3.340556 7.705690 8.582021 37 H 7.624920 9.511915 4.075902 5.620154 8.858064 38 H 8.841489 10.899548 5.825721 3.483165 10.018471 39 H 7.088736 9.347388 4.861796 3.484090 8.221065 40 H 5.505098 7.690763 2.492031 5.631990 6.768408 41 H 3.954435 4.918950 4.919413 10.749321 4.542460 42 H 6.461698 5.754147 8.247090 14.916445 6.338550 43 H 6.035283 5.191620 7.413518 14.629792 6.057125 44 H 3.283769 3.899718 3.763637 10.633748 4.107086 45 H 2.618469 4.195365 2.695700 8.930883 3.814512 46 H 5.622654 7.074748 2.924622 9.531937 6.711151 47 H 6.651941 7.841407 3.442839 10.486345 7.718221 48 H 5.879868 6.795545 4.132803 11.228145 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054189 4.644507 4.772224 3.903889 4.682937 18 C 6.703042 4.263523 4.238386 3.656512 4.326011 19 C 10.730360 8.835947 8.881156 8.881420 9.192113 20 C 7.544425 5.242688 5.249811 4.912712 5.438184 21 C 8.531362 6.310000 6.508867 6.131032 6.725125 22 C 9.485459 7.381147 7.567838 7.321308 7.829410 23 C 9.563983 7.548620 7.585020 7.508313 7.869312 24 C 8.698329 6.686762 6.541378 6.558235 6.809047 25 C 7.652533 5.486596 5.287187 5.200071 5.508851 26 C 3.289661 2.527684 1.516852 2.516192 3.004263 27 C 4.022748 3.635859 2.525834 3.555050 3.567978 28 C 4.603256 4.771021 3.793505 4.696190 4.572091 29 C 4.614910 5.106162 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702399 4.709084 5.898167 34 H 4.704726 2.636491 1.919519 2.479500 3.009344 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918799 5.584703 5.821966 4.936893 5.688615 37 H 8.707628 6.489530 6.815488 6.306818 7.009123 38 H 10.311787 8.253932 8.534804 8.253647 8.805279 39 H 9.001702 7.130983 6.869982 7.025347 7.144839 40 H 7.110023 4.979863 4.552389 4.566397 4.737573 41 H 4.531324 3.894747 2.722406 3.780365 3.654291 42 H 5.438295 6.153166 5.413616 6.115859 6.037379 43 H 4.437382 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134554 45 H 3.272439 1.087349 2.157230 2.846464 4.213117 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708428 1.398899 22 C 5.964675 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363074 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560217 11.426414 7.714704 32 H 7.059225 8.501375 7.732732 10.104695 8.038699 33 H 5.474131 7.182622 7.017619 11.440398 8.010770 34 H 2.470336 4.214152 3.203506 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801407 6.920513 42 H 7.580115 9.971409 9.579858 13.921144 10.586347 43 H 6.474605 8.684663 8.601621 13.555062 9.809003 44 H 3.044617 4.662551 4.599607 9.535413 5.744028 45 H 2.631767 3.929842 3.455210 7.854338 4.314543 46 H 2.745160 4.782394 4.140475 8.473120 5.014397 47 H 2.699091 4.526506 4.395803 9.382225 5.560871 48 H 3.427878 5.713617 5.374972 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885041 6.674443 27 C 8.706645 9.618978 9.369382 8.139041 7.046758 28 C 10.083632 11.000462 10.732928 9.484242 8.412848 29 C 10.820399 11.833980 11.694229 10.505098 9.356410 30 C 10.279633 11.387072 11.407667 10.316507 9.085677 31 C 8.923647 10.050475 10.126489 9.084971 7.825995 32 H 8.965997 9.529682 9.243947 8.345850 7.705024 33 H 8.978208 10.028545 10.214728 9.380381 8.252627 34 H 5.149242 6.027623 5.844139 4.703377 3.517871 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087089 8.705363 7.418602 6.423743 42 H 11.894958 12.899879 12.734361 11.525823 10.396849 43 H 10.990513 12.148163 12.253524 11.212324 9.951659 44 H 6.707983 7.877718 8.206652 7.445515 6.197685 45 H 5.310506 6.356018 6.568138 5.796682 4.630912 46 H 6.362723 7.338457 7.212626 6.061728 4.842021 47 H 6.749214 7.894670 8.044741 7.085144 5.784565 48 H 7.780696 8.868326 8.852748 7.736731 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138640 5.137652 5.712876 6.259614 6.255182 33 H 3.393902 4.307507 4.737155 4.448519 3.558002 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938518 9.113531 37 H 8.326252 9.154249 10.513607 11.135761 10.472798 38 H 10.034497 10.646435 12.028828 12.830286 12.335239 39 H 8.101030 8.172769 9.469654 10.584647 10.536101 40 H 5.845622 6.097651 7.445855 8.444696 8.270173 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324347 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038881 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717595 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388308 5.246265 0.000000 35 H 2.804265 7.004587 4.399253 3.488744 0.000000 36 H 7.763669 9.348795 8.016685 5.250527 5.199778 37 H 9.098723 9.414847 9.050788 5.696799 6.828833 38 H 10.984094 10.351028 10.832929 7.057635 8.936630 39 H 9.377323 8.350087 9.752856 4.963909 8.038060 40 H 7.067249 7.169722 7.724687 2.690997 5.585011 41 H 3.358322 5.064650 5.006795 3.154352 4.414026 42 H 3.376736 6.943194 5.222288 6.904329 5.947167 43 H 2.129381 6.933898 3.785074 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705193 2.395458 3.255560 46 H 4.353279 7.438494 6.391974 2.552896 3.054031 47 H 4.500951 8.579686 6.691640 3.837270 2.508572 48 H 3.199570 7.595269 5.774932 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844794 10.138244 7.348360 5.422639 42 H 10.993722 12.213766 13.900958 11.566658 9.466213 43 H 9.610343 11.099115 13.062653 11.485670 9.182400 44 H 5.522562 6.719486 8.685156 7.983106 5.777176 45 H 4.826460 5.503155 7.206609 6.318472 4.272230 46 H 5.800014 6.802142 8.358513 6.287325 3.970838 47 H 5.429682 6.936618 8.818332 7.499770 5.133108 48 H 6.718207 8.072402 9.857014 7.990515 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720206 6.816434 6.074742 4.766716 4.906403 48 H 3.315799 5.104003 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496026476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097505499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000084 0.000005713 0.000002224 2 9 0.000002917 0.000004294 0.000002004 3 9 -0.000002736 -0.000002441 -0.000001281 4 8 -0.000001062 -0.000001370 -0.000000662 5 7 0.000004643 -0.000001407 0.000000112 6 7 0.000004604 -0.000003702 -0.000000836 7 7 0.000007605 -0.000003169 -0.000000236 8 7 -0.000001477 0.000001259 0.000000346 9 7 -0.000003618 -0.000007491 -0.000003302 10 6 0.000006212 -0.000004541 -0.000001186 11 6 0.000006479 -0.000000921 0.000000436 12 6 0.000003121 0.000000582 0.000000596 13 6 0.000000260 0.000000845 0.000000361 14 6 -0.000001132 0.000003167 0.000001067 15 6 -0.000004052 0.000003383 0.000000813 16 6 -0.000000871 0.000003169 0.000001121 17 6 -0.000000206 0.000004026 0.000001531 18 6 -0.000001124 0.000001724 0.000000532 19 6 -0.000003288 -0.000005852 -0.000002748 20 6 -0.000001638 -0.000000230 -0.000000315 21 6 -0.000000837 -0.000000042 -0.000000113 22 6 -0.000001344 -0.000001894 -0.000000897 23 6 -0.000002692 -0.000003991 -0.000001827 24 6 -0.000003450 -0.000004233 -0.000002023 25 6 -0.000002935 -0.000002360 -0.000001256 26 6 0.000000091 0.000000895 0.000000356 27 6 -0.000001262 -0.000000867 -0.000000491 28 6 -0.000001414 -0.000000693 -0.000000486 29 6 -0.000000069 0.000001013 0.000000403 30 6 0.000001395 0.000002713 0.000001245 31 6 0.000001463 0.000002620 0.000001175 32 1 0.000006564 -0.000006733 -0.000001789 33 1 0.000006836 0.000000893 0.000001160 34 1 -0.000001332 -0.000001186 -0.000000613 35 1 -0.000000125 0.000004778 0.000001829 36 1 0.000000129 0.000004875 0.000001886 37 1 0.000000156 0.000001581 0.000000632 38 1 -0.000000781 -0.000001699 -0.000000775 39 1 -0.000004450 -0.000005857 -0.000002802 40 1 -0.000003522 -0.000002532 -0.000001404 41 1 -0.000002289 -0.000002287 -0.000001150 42 1 -0.000000192 0.000001045 0.000000397 43 1 0.000002421 0.000004166 0.000001902 44 1 0.000004120 0.000002340 0.000001404 45 1 0.000003145 0.000000079 0.000000411 46 1 -0.000005075 0.000001776 0.000000068 47 1 -0.000005017 0.000005054 0.000001344 48 1 -0.000004255 0.000003511 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000022 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= 8.64D-12 DEPred=-4.28D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.50682764D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 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3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.486244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103224 6.706998 2 9 0 -1.697905 11.030885 3.033306 3 9 0 2.321192 9.169576 -0.074191 4 8 0 1.177295 8.315300 4.492414 5 7 0 1.079627 11.286695 4.980751 6 7 0 2.365459 11.070335 5.325374 7 7 0 2.158502 13.025117 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015012 12.028551 10 6 0 2.968281 12.140124 4.843981 11 6 0 0.977183 12.448411 4.315611 12 6 0 0.046906 10.313819 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258145 8.319284 4.395900 15 6 0 -1.262538 7.089610 3.487109 16 6 0 -1.427918 7.895403 5.824343 17 6 0 -2.170522 7.374882 8.072314 18 6 0 -0.877207 7.027844 7.795480 19 6 0 2.820743 4.525149 11.313039 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209384 6.270681 10.078582 22 6 0 0.686357 5.659776 10.934055 23 6 0 1.889812 5.153190 10.432535 24 6 0 2.181381 5.264864 9.070364 25 6 0 1.275713 5.875512 8.223205 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221355 9.171553 1.995047 28 6 0 1.317748 9.627876 0.693664 29 6 0 0.424142 10.533345 0.153396 30 6 0 -0.604218 11.000348 0.960183 31 6 0 -0.697885 10.542415 2.259048 32 1 0 4.028986 12.289472 4.960074 33 1 0 0.037388 12.824335 3.946939 34 1 0 0.991750 7.853999 5.328314 35 1 0 -2.085140 8.975115 4.125327 36 1 0 -2.727346 7.232265 8.982048 37 1 0 -1.127602 6.672428 10.482505 38 1 0 0.464467 5.577846 11.987988 39 1 0 3.110696 4.872356 8.683954 40 1 0 1.494916 5.956740 7.169167 41 1 0 1.937664 8.464640 2.381741 42 1 0 0.534644 10.864773 -0.868140 43 1 0 -1.328741 11.713578 0.596320 44 1 0 -0.907563 10.831536 5.209471 45 1 0 0.199142 9.921067 6.243318 46 1 0 -0.412135 6.452174 3.721682 47 1 0 -2.178082 6.518168 3.627624 48 1 0 -1.197701 7.387435 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647018 4.215468 4.784576 0.000000 5 N 5.382605 3.401862 5.619263 3.012839 0.000000 6 N 6.202010 4.665411 5.724522 3.113804 1.348681 7 N 7.487684 4.498644 5.767304 4.819114 2.185702 8 N 2.551100 5.225486 7.390683 2.793616 4.523584 9 N 9.328367 12.568308 13.214505 9.002488 10.430059 10 C 7.364406 5.126622 5.781981 4.237984 2.077032 11 C 6.296982 3.287823 5.641585 4.141728 1.342568 12 C 3.966832 2.903772 5.893348 2.414962 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752979 3.991132 5.463720 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955923 4.301197 17 C 1.711866 6.243503 9.474279 4.990786 5.951766 18 C 2.538383 6.275045 8.760622 4.097410 5.467148 19 C 8.171579 11.458480 12.308097 7.974151 9.425915 20 C 3.975438 7.546972 9.488400 4.770951 6.242648 21 C 4.688189 8.631984 10.857541 6.108077 7.267037 22 C 6.059616 9.846591 11.669312 6.984809 8.201141 23 C 6.749029 10.107799 11.256497 6.766953 8.246104 24 C 6.283987 9.205538 9.944305 5.592046 7.362150 25 C 4.971897 7.896540 8.988363 4.458818 6.311329 26 C 5.204122 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344076 4.021577 4.602988 29 C 7.740950 3.611719 2.347437 4.930927 4.929559 30 C 6.833865 2.344125 3.602732 4.781205 4.368328 31 C 5.531241 1.355772 4.055061 3.669369 3.334842 32 H 8.283906 6.172014 6.163938 4.913745 3.115238 33 H 6.208885 2.657523 5.894278 4.682769 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090117 3.348670 4.011346 36 H 2.442362 7.132797 10.547814 6.047809 6.851410 37 H 4.410464 8.649391 11.383047 6.625162 7.512165 38 H 6.753031 10.705037 12.721796 8.011579 9.059291 39 H 7.106786 9.642611 9.787467 5.758551 7.680020 40 H 4.915182 7.283297 7.966887 3.581717 5.776682 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889359 43 H 7.269940 2.557587 4.499282 5.745263 5.020527 44 H 3.696808 2.323806 6.411244 3.345481 2.051440 45 H 3.624950 3.890329 6.706620 2.569228 2.057734 46 H 4.223792 4.805378 5.409621 2.567402 5.213751 47 H 3.538341 4.576942 6.401317 3.903345 5.931481 48 H 4.648444 3.724838 4.678732 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688094 0.000000 9 N 9.807048 12.012294 7.606811 0.000000 10 C 1.318932 1.355930 6.152127 10.863063 0.000000 11 C 2.201369 1.318663 5.760559 11.720543 2.082952 12 C 2.440317 3.587320 3.289169 9.910080 3.468047 13 C 3.198290 4.419694 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889050 3.133077 10.287432 6.726710 16 C 4.971808 6.463476 1.301537 8.865643 6.189131 17 C 6.463527 8.097457 2.300814 7.744381 7.716020 18 C 5.740909 7.617430 1.376349 6.843734 7.045178 19 C 8.882504 11.095717 6.465056 1.159414 9.992914 20 C 6.220557 8.289058 2.455743 5.377781 7.515887 21 C 7.229072 9.254613 3.729606 4.819514 8.482273 22 C 7.971878 10.079858 4.867800 3.501349 9.181018 23 C 7.830833 10.036751 5.070824 2.586423 9.011786 24 C 6.911030 9.155721 4.228668 3.501567 8.108683 25 C 6.047410 8.245433 2.849237 4.820622 7.316373 26 C 3.621267 4.165707 4.409947 11.310340 4.258544 27 C 4.000679 4.543391 5.167414 11.524346 4.469966 28 C 4.962976 4.962432 6.510102 12.848676 5.124528 29 C 5.550354 5.068329 7.178616 13.908594 5.572788 30 C 5.280035 4.722883 6.658384 13.739975 5.398678 31 C 4.366364 4.258660 5.336321 12.503020 4.761862 32 H 2.094531 2.144697 6.883058 10.891937 1.077440 33 H 3.224362 2.147002 6.088922 12.467800 3.140536 34 H 3.497414 5.417405 1.961282 8.143397 4.744695 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351102 8.954522 3.340556 7.705690 8.582007 37 H 7.624898 9.511902 4.075901 5.620154 8.858043 38 H 8.841472 10.899539 5.825720 3.483166 10.018454 39 H 7.088751 9.347402 4.861796 3.484089 8.221079 40 H 5.505114 7.690777 2.492032 5.631990 6.768423 41 H 3.954445 4.918944 4.919412 10.749317 4.542464 42 H 6.461715 5.754153 8.247089 14.916443 6.338567 43 H 6.035298 5.191631 7.413519 14.629794 6.057141 44 H 3.283768 3.899719 3.763645 10.633760 4.107086 45 H 2.618466 4.195365 2.695704 8.930894 3.814510 46 H 5.622656 7.074744 2.924618 9.531928 6.711151 47 H 6.651943 7.841407 3.442835 10.486335 7.718223 48 H 5.879874 6.795545 4.132800 11.228138 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054188 4.644503 4.772222 3.903889 4.682939 18 C 6.703044 4.263525 4.238386 3.656512 4.326009 19 C 10.730368 8.835955 8.881157 8.881419 9.192106 20 C 7.544428 5.242692 5.249812 4.912711 5.438181 21 C 8.531361 6.309999 6.508865 6.131031 6.725123 22 C 9.485459 7.381148 7.567837 7.321307 7.829407 23 C 9.563990 7.548627 7.585022 7.508312 7.869306 24 C 8.698340 6.686774 6.541382 6.558234 6.809039 25 C 7.652543 5.486607 5.287192 5.200070 5.508844 26 C 3.289657 2.527684 1.516853 2.516192 3.004263 27 C 4.022740 3.635860 2.525834 3.555050 3.567977 28 C 4.603250 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072574 5.081127 30 C 3.982036 4.384013 3.832055 4.406799 4.702405 31 C 3.266210 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118973 6.635845 7.563624 33 H 1.077243 2.824365 3.702392 4.709082 5.898162 34 H 4.704722 2.636493 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918797 5.584698 5.821964 4.936893 5.688617 37 H 8.707622 6.489524 6.815483 6.306817 7.009124 38 H 10.311785 8.253931 8.534801 8.253646 8.805278 39 H 9.001717 7.130999 6.869989 7.025346 7.144829 40 H 7.110037 4.979880 4.552396 4.566396 4.737563 41 H 4.531315 3.894747 2.722406 3.780365 3.654291 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437385 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846462 4.213115 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877202 8.739271 29 C 6.522922 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135092 7.910537 12.682278 9.047106 31 C 4.500106 6.782035 6.560218 11.426417 7.714705 32 H 7.059221 8.501361 7.732722 10.104689 8.038689 33 H 5.474133 7.182626 7.017624 11.440410 8.010777 34 H 2.470335 4.214149 3.203505 7.088256 3.802755 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580115 9.971409 9.579857 13.921142 10.586346 43 H 6.474605 8.684663 8.601621 13.555065 9.809004 44 H 3.044620 4.662552 4.599613 9.535425 5.744036 45 H 2.631764 3.929834 3.455210 7.854349 4.314548 46 H 2.745160 4.782396 4.140473 8.473111 5.014392 47 H 2.699091 4.526509 4.395802 9.382216 5.560866 48 H 3.427878 5.713619 5.374971 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999572 7.885044 6.674446 27 C 8.706641 9.618974 9.369380 8.139040 7.046758 28 C 10.083629 11.000458 10.732925 9.484241 8.412847 29 C 10.820396 11.833978 11.694228 10.505099 9.356410 30 C 10.279632 11.387071 11.407668 10.316509 9.085680 31 C 8.923646 10.050475 10.126491 9.084974 7.825999 32 H 8.965977 9.529664 9.243939 8.345852 7.705026 33 H 8.978213 10.028551 10.214739 9.380394 8.252639 34 H 5.149238 6.027620 5.844138 4.703379 3.517874 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909839 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087084 8.705359 7.418601 6.423742 42 H 11.894956 12.899876 12.734360 11.525823 10.396849 43 H 10.990512 12.148164 12.253526 11.212327 9.951662 44 H 6.707987 7.877724 8.206663 7.445530 6.197698 45 H 5.310505 6.356020 6.568147 5.796697 4.630926 46 H 6.362721 7.338453 7.212618 6.061718 4.842012 47 H 6.749213 7.894667 8.044734 7.085133 5.784555 48 H 7.780694 8.868323 8.852743 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138650 5.137665 5.712894 6.259635 6.255201 33 H 3.393890 4.307491 4.737138 4.448503 3.557990 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256589 9.528854 9.938517 9.113530 37 H 8.326248 9.154244 10.513602 11.135758 10.472795 38 H 10.034494 10.646430 12.028823 12.830283 12.335237 39 H 8.101034 8.172771 9.469655 10.584649 10.536105 40 H 5.845627 6.097654 7.445856 8.444698 8.270177 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237008 4.263444 45 H 3.443757 4.433339 5.668853 6.124758 5.451765 46 H 3.360042 3.611728 4.716617 5.485252 5.324345 47 H 3.995952 4.611066 5.522611 5.912993 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717610 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388304 5.246260 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763668 9.348777 8.016690 5.250524 5.199778 37 H 9.098721 9.414820 9.050789 5.696793 6.828833 38 H 10.984092 10.351004 10.832934 7.057630 8.936630 39 H 9.377328 8.350099 9.752871 4.963914 8.038060 40 H 7.067254 7.169735 7.724701 2.691005 5.585011 41 H 3.358322 5.064659 5.006779 3.154351 4.414026 42 H 3.376736 6.943217 5.222273 6.904329 5.947167 43 H 2.129381 6.933919 3.785067 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682281 3.705196 2.395460 3.255557 46 H 4.353278 7.438495 6.391967 2.552895 3.054031 47 H 4.500950 8.579689 6.691637 3.837268 2.508573 48 H 3.199568 7.595276 5.774924 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844787 10.138237 7.348360 5.422641 42 H 10.993721 12.213762 13.900955 11.566659 9.466215 43 H 9.610343 11.099113 13.062652 11.485675 9.182404 44 H 5.522563 6.719486 8.685161 7.983123 5.777192 45 H 4.826451 5.503146 7.206608 6.318491 4.272250 46 H 5.800017 6.802142 8.358510 6.287313 3.970825 47 H 5.429686 6.936620 8.818331 7.499756 5.133093 48 H 6.718209 8.072402 9.857012 7.990506 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436916 6.187925 4.651641 4.331919 47 H 4.720205 6.816433 6.074740 4.766718 4.906401 48 H 3.315800 5.104001 4.705287 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495243282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096722332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000096 0.000005698 0.000002215 2 9 0.000002880 0.000004324 0.000002027 3 9 -0.000002773 -0.000002426 -0.000001259 4 8 -0.000001081 -0.000001344 -0.000000665 5 7 0.000004891 -0.000001228 0.000000009 6 7 0.000004719 -0.000003745 -0.000000853 7 7 0.000007399 -0.000003134 -0.000000289 8 7 -0.000001467 0.000001299 0.000000309 9 7 -0.000003623 -0.000007481 -0.000003291 10 6 0.000006195 -0.000004806 -0.000001071 11 6 0.000006328 -0.000000782 0.000000475 12 6 0.000003104 0.000000518 0.000000588 13 6 0.000000276 0.000000730 0.000000374 14 6 -0.000001152 0.000003164 0.000001093 15 6 -0.000004048 0.000003403 0.000000832 16 6 -0.000000856 0.000003161 0.000001126 17 6 -0.000000288 0.000004033 0.000001520 18 6 -0.000001094 0.000001728 0.000000511 19 6 -0.000003358 -0.000005801 -0.000002835 20 6 -0.000001626 -0.000000244 -0.000000297 21 6 -0.000000876 -0.000000046 -0.000000078 22 6 -0.000001279 -0.000001939 -0.000000935 23 6 -0.000002621 -0.000004029 -0.000001820 24 6 -0.000003457 -0.000004227 -0.000001920 25 6 -0.000002876 -0.000002376 -0.000001256 26 6 0.000000197 0.000000824 0.000000387 27 6 -0.000001211 -0.000000887 -0.000000558 28 6 -0.000001390 -0.000000739 -0.000000425 29 6 -0.000000044 0.000001005 0.000000394 30 6 0.000001404 0.000002755 0.000001148 31 6 0.000001375 0.000002686 0.000001186 32 1 0.000006617 -0.000006723 -0.000001803 33 1 0.000006861 0.000000890 0.000001196 34 1 -0.000001338 -0.000001176 -0.000000615 35 1 -0.000000132 0.000004785 0.000001824 36 1 0.000000119 0.000004870 0.000001902 37 1 0.000000145 0.000001567 0.000000626 38 1 -0.000000805 -0.000001705 -0.000000768 39 1 -0.000004465 -0.000005827 -0.000002806 40 1 -0.000003521 -0.000002513 -0.000001413 41 1 -0.000002324 -0.000002268 -0.000001160 42 1 -0.000000196 0.000001053 0.000000394 43 1 0.000002424 0.000004169 0.000001914 44 1 0.000004066 0.000002358 0.000001394 45 1 0.000003150 0.000000083 0.000000427 46 1 -0.000005070 0.000001772 0.000000070 47 1 -0.000005018 0.000005055 0.000001342 48 1 -0.000004256 0.000003515 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002802 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 0.000000039 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 2.73D-11 DEPred=-1.49D-12 R=-1.84D+01 Trust test=-1.84D+01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.22462692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-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 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85097 -0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.740340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103195 6.706987 2 9 0 -1.697888 11.030900 3.033327 3 9 0 2.321177 9.169575 -0.074203 4 8 0 1.177292 8.315275 4.492400 5 7 0 1.079644 11.286680 4.980744 6 7 0 2.365487 11.070306 5.325316 7 7 0 2.158500 13.025115 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577081 4.015054 12.028577 10 6 0 2.968297 12.140103 4.843926 11 6 0 0.977181 12.448414 4.315638 12 6 0 0.046927 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262555 7.089615 3.487103 16 6 0 -1.427920 7.895397 5.824341 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820744 4.525182 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209408 6.270652 10.078578 22 6 0 0.686334 5.659757 10.934056 23 6 0 1.889812 5.153211 10.432549 24 6 0 2.181400 5.264912 9.070384 25 6 0 1.275730 5.875549 8.223220 26 6 0 0.192785 9.629638 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424142 10.533362 0.153403 30 6 0 -0.604210 11.000369 0.960199 31 6 0 -0.697877 10.542427 2.259060 32 1 0 4.029007 12.289442 4.959984 33 1 0 0.037374 12.824352 3.947009 34 1 0 0.991751 7.853979 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232228 8.982033 37 1 0 -1.127644 6.672367 10.482493 38 1 0 0.464430 5.577806 11.987984 39 1 0 3.110731 4.872435 8.683984 40 1 0 1.494949 5.956798 7.169187 41 1 0 1.937652 8.464623 2.381725 42 1 0 0.534642 10.864798 -0.868130 43 1 0 -1.328727 11.713609 0.596345 44 1 0 -0.907542 10.831520 5.209493 45 1 0 0.199178 9.921044 6.243318 46 1 0 -0.412158 6.452169 3.721670 47 1 0 -2.178104 6.518181 3.627617 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849593 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401844 5.619255 3.012850 0.000000 6 N 6.202053 4.665382 5.724470 3.113800 1.348681 7 N 7.487705 4.498614 5.767309 4.819136 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523578 9 N 9.328367 12.568289 13.214525 9.002491 10.430038 10 C 7.364443 5.126587 5.781938 4.237993 2.077032 11 C 6.296995 3.287805 5.641615 4.141754 1.342568 12 C 3.966857 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301201 17 C 1.711866 6.243505 9.474285 4.990796 5.951789 18 C 2.538383 6.275039 8.760630 4.097416 5.467155 19 C 8.171579 11.458463 12.308115 7.974154 9.425895 20 C 3.975438 7.546962 9.488411 4.770955 6.242646 21 C 4.688188 8.631981 10.857558 6.108093 7.267056 22 C 6.059615 9.846584 11.669332 6.984822 8.201151 23 C 6.749029 10.107784 11.256514 6.766957 8.246090 24 C 6.283989 9.205517 9.944316 5.592038 7.362114 25 C 4.971899 7.896520 8.988370 4.458808 6.311295 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021577 4.602978 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344125 3.602732 4.781205 4.368308 31 C 5.531247 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171974 6.163870 4.913748 3.115238 33 H 6.208883 2.657522 5.894344 4.682802 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451371 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132800 10.547819 6.047820 6.851438 37 H 4.410462 8.649396 11.383068 6.625185 7.512206 38 H 6.753028 10.705033 12.721820 8.011597 9.059313 39 H 7.106788 9.642584 9.787474 5.758533 7.679964 40 H 4.915186 7.283272 7.966887 3.581690 5.776626 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269945 2.557587 4.499282 5.745263 5.020505 44 H 3.696821 2.323811 6.411250 3.345481 2.051439 45 H 3.624992 3.890332 6.706613 2.569225 2.057735 46 H 4.223776 4.805381 5.409627 2.567399 5.213754 47 H 3.538316 4.576944 6.401319 3.903342 5.931480 48 H 4.648430 3.724842 4.678733 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688092 0.000000 9 N 9.807050 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152133 10.863068 0.000000 11 C 2.201369 1.318663 5.760550 11.720514 2.082952 12 C 2.440317 3.587320 3.289154 9.910050 3.468047 13 C 3.198278 4.419699 2.953873 9.960630 4.224014 14 C 4.643562 5.818265 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189141 17 C 6.463575 8.097477 2.300814 7.744381 7.716062 18 C 5.740939 7.617438 1.376349 6.843735 7.045204 19 C 8.882509 11.095706 6.465057 1.159414 9.992921 20 C 6.220580 8.289061 2.455743 5.377781 7.515909 21 C 7.229126 9.254638 3.729608 4.819514 8.482325 22 C 7.971923 10.079876 4.867801 3.501348 9.181063 23 C 7.830843 10.036745 5.070826 2.586422 9.011798 24 C 6.911007 9.155692 4.228669 3.501567 8.108662 25 C 6.047389 8.245406 2.849237 4.820622 7.316355 26 C 3.621231 4.165704 4.409946 11.310338 4.258515 27 C 4.000636 4.543399 5.167417 11.524355 4.469935 28 C 4.962924 4.962430 6.510106 12.848687 5.124482 29 C 5.550299 5.068311 7.178618 13.908598 5.572733 30 C 5.279985 4.722855 6.658383 13.739971 5.398624 31 C 4.366323 4.258638 5.336317 12.503012 4.761820 32 H 2.094531 2.144697 6.883071 10.891958 1.077440 33 H 3.224363 2.147002 6.088906 12.467757 3.140536 34 H 3.497416 5.417420 1.961284 8.143398 4.744705 35 H 5.063379 5.866717 3.314892 10.914406 6.005886 36 H 7.351159 8.954547 3.340556 7.705689 8.582058 37 H 7.624978 9.511949 4.075903 5.620153 8.858121 38 H 8.841534 10.899571 5.825722 3.483165 10.018516 39 H 7.088698 9.347351 4.861796 3.484090 8.221029 40 H 5.505058 7.690727 2.492031 5.631990 6.768372 41 H 3.954410 4.918963 4.919417 10.749332 4.542447 42 H 6.461657 5.754132 8.247092 14.916450 6.338507 43 H 6.035248 5.191592 7.413516 14.629785 6.057084 44 H 3.283771 3.899715 3.763619 10.633717 4.107086 45 H 2.618477 4.195365 2.695689 8.930854 3.814517 46 H 5.622649 7.074756 2.924633 9.531959 6.711149 47 H 6.651935 7.841406 3.442851 10.486368 7.718216 48 H 5.879851 6.795544 4.132810 11.228163 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703040 4.263521 4.238387 3.656513 4.326014 19 C 10.730342 8.835926 8.881151 8.881422 9.192129 20 C 7.544417 5.242678 5.249810 4.912714 5.438193 21 C 8.531366 6.310002 6.508873 6.131034 6.725129 22 C 9.485458 7.381143 7.567841 7.321310 7.829417 23 C 9.563968 7.548602 7.585017 7.508316 7.869327 24 C 8.698302 6.686733 6.541368 6.558238 6.809067 25 C 7.652508 5.486567 5.287177 5.200073 5.508871 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022767 3.635859 2.525835 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572093 29 C 4.614919 5.106161 4.334264 5.072575 5.081132 30 C 3.982035 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702415 4.709089 5.898181 34 H 4.704736 2.636487 1.919518 2.479502 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918806 5.584715 5.821973 4.936892 5.688608 37 H 8.707646 6.489546 6.815499 6.306820 7.009121 38 H 10.311793 8.253935 8.534810 8.253649 8.805284 39 H 9.001663 7.130943 6.869967 7.025349 7.144865 40 H 7.109986 4.979822 4.552370 4.566399 4.737599 41 H 4.531348 3.894747 2.722407 3.780365 3.654290 42 H 5.438303 6.153164 5.413616 6.115860 6.037382 43 H 4.437374 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087349 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898831 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560217 11.426409 7.714701 32 H 7.059235 8.501414 7.732758 10.104712 8.038724 33 H 5.474126 7.182614 7.017606 11.440370 8.010752 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580276 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971412 9.579861 13.921148 10.586350 43 H 6.474606 8.684664 8.601620 13.555056 9.809000 44 H 3.044610 4.662550 4.599594 9.535383 5.744008 45 H 2.631775 3.929862 3.455211 7.854312 4.314532 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526498 4.395808 9.382247 5.560882 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706655 9.618988 9.369388 8.139042 7.046758 28 C 10.083642 11.000472 10.732935 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505098 9.356408 30 C 10.279636 11.387074 11.407665 10.316501 9.085671 31 C 8.923649 10.050475 10.126485 9.084962 7.825987 32 H 8.966048 9.529729 9.243967 8.345842 7.705016 33 H 8.978197 10.028529 10.214703 9.380349 8.252597 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286430 9.087103 8.705373 7.418607 6.423746 42 H 11.894966 12.899886 12.734366 11.525823 10.396849 43 H 10.990514 12.148163 12.253519 11.212316 9.951651 44 H 6.707972 7.877702 8.206625 7.445479 6.197650 45 H 5.310511 6.356014 6.568115 5.796643 4.630876 46 H 6.362730 7.338468 7.212645 6.061754 4.842046 47 H 6.749217 7.894679 8.044761 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137618 5.712828 6.259559 6.255133 33 H 3.393933 4.307548 4.737200 4.448558 3.558030 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326263 9.154263 10.513620 11.135772 10.472806 38 H 10.034504 10.646448 12.028841 12.830295 12.335243 39 H 8.101019 8.172766 9.469654 10.584643 10.536091 40 H 5.845610 6.097645 7.445851 8.444690 8.270163 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124754 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324352 47 H 3.995953 4.611067 5.522613 5.912996 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717559 0.000000 33 H 2.932055 4.152755 0.000000 34 H 4.416203 5.388314 5.246277 0.000000 35 H 2.804266 7.004578 4.399251 3.488745 0.000000 36 H 7.763672 9.348842 8.016676 5.250535 5.199777 37 H 9.098731 9.414918 9.050786 5.696815 6.828833 38 H 10.984097 10.351091 10.832917 7.057646 8.936630 39 H 9.377310 8.350054 9.752816 4.963896 8.038059 40 H 7.067236 7.169687 7.724652 2.690976 5.585011 41 H 3.358322 5.064625 5.006836 3.154354 4.414025 42 H 3.376736 6.943134 5.222327 6.904331 5.947166 43 H 2.129381 6.933847 3.785093 6.532442 4.530476 44 H 2.971967 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395450 3.255568 46 H 4.353282 7.438489 6.391992 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199573 7.595249 5.774952 3.652591 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138261 7.348360 5.422635 42 H 10.993724 12.213776 13.900968 11.566656 9.466209 43 H 9.610345 11.099120 13.062654 11.485658 9.182389 44 H 5.522564 6.719488 8.685146 7.983063 5.777133 45 H 4.826483 5.503177 7.206613 6.318421 4.272178 46 H 5.800007 6.802142 8.358521 6.287357 3.970872 47 H 5.429671 6.936611 8.818335 7.499807 5.133146 48 H 6.718201 8.072401 9.857020 7.990540 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187932 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906409 48 H 3.315797 5.104007 4.705294 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497869409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099348375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000013 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000142 0.000005701 0.000002219 2 9 0.000002908 0.000004264 0.000002040 3 9 -0.000002788 -0.000002418 -0.000001251 4 8 -0.000001047 -0.000001311 -0.000000628 5 7 0.000004588 -0.000001184 0.000000361 6 7 0.000004571 -0.000003830 -0.000001077 7 7 0.000007371 -0.000003018 -0.000000190 8 7 -0.000001404 0.000001223 0.000000303 9 7 -0.000003604 -0.000007480 -0.000003322 10 6 0.000006268 -0.000004621 -0.000001020 11 6 0.000006611 -0.000001125 0.000000110 12 6 0.000003183 0.000000690 0.000000660 13 6 0.000000243 0.000000798 0.000000319 14 6 -0.000001116 0.000003203 0.000001084 15 6 -0.000004068 0.000003365 0.000000787 16 6 -0.000001029 0.000003236 0.000001096 17 6 -0.000000227 0.000004073 0.000001552 18 6 -0.000001126 0.000001699 0.000000541 19 6 -0.000003248 -0.000005927 -0.000002637 20 6 -0.000001639 -0.000000231 -0.000000273 21 6 -0.000000877 -0.000000020 -0.000000118 22 6 -0.000001447 -0.000001841 -0.000000861 23 6 -0.000002634 -0.000004003 -0.000001859 24 6 -0.000003450 -0.000004221 -0.000002122 25 6 -0.000002918 -0.000002364 -0.000001285 26 6 0.000000139 0.000000860 0.000000304 27 6 -0.000001347 -0.000000837 -0.000000432 28 6 -0.000001271 -0.000000784 -0.000000541 29 6 -0.000000118 0.000001038 0.000000418 30 6 0.000001321 0.000002751 0.000001281 31 6 0.000001519 0.000002584 0.000001167 32 1 0.000006608 -0.000006718 -0.000001769 33 1 0.000006906 0.000000875 0.000001180 34 1 -0.000001329 -0.000001199 -0.000000627 35 1 -0.000000096 0.000004765 0.000001826 36 1 0.000000132 0.000004857 0.000001891 37 1 0.000000177 0.000001584 0.000000620 38 1 -0.000000781 -0.000001701 -0.000000752 39 1 -0.000004442 -0.000005867 -0.000002804 40 1 -0.000003537 -0.000002537 -0.000001404 41 1 -0.000002299 -0.000002274 -0.000001142 42 1 -0.000000178 0.000001052 0.000000364 43 1 0.000002429 0.000004164 0.000001899 44 1 0.000004114 0.000002352 0.000001427 45 1 0.000003125 0.000000034 0.000000400 46 1 -0.000005072 0.000001772 0.000000065 47 1 -0.000005011 0.000005065 0.000001351 48 1 -0.000004252 0.000003507 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002803 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 0.000000037 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.32D-11 DEPred=-1.74D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.92474325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.281542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706997 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321188 9.169574 -0.074194 4 8 0 1.177295 8.315297 4.492412 5 7 0 1.079630 11.286693 4.980749 6 7 0 2.365464 11.070330 5.325365 7 7 0 2.158504 13.025116 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015019 12.028555 10 6 0 2.968285 12.140120 4.843973 11 6 0 0.977184 12.448411 4.315613 12 6 0 0.046910 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262541 7.089611 3.487109 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170524 7.374877 8.072312 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820743 4.525155 11.313042 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209389 6.270674 10.078581 22 6 0 0.686351 5.659770 10.934054 23 6 0 1.889812 5.153194 10.432538 24 6 0 2.181385 5.264874 9.070368 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627876 0.693663 29 6 0 0.424141 10.533348 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697884 10.542417 2.259050 32 1 0 4.028990 12.289467 4.960061 33 1 0 0.037388 12.824336 3.946947 34 1 0 0.991751 7.853996 5.328313 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127611 6.672413 10.482503 38 1 0 0.464459 5.577835 11.987987 39 1 0 3.110704 4.872374 8.683960 40 1 0 1.494924 5.956754 7.169172 41 1 0 1.937661 8.464637 2.381738 42 1 0 0.534642 10.864777 -0.868139 43 1 0 -1.328739 11.713583 0.596325 44 1 0 -0.907559 10.831534 5.209474 45 1 0 0.199148 9.921064 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178085 6.518170 3.627623 48 1 0 -1.197704 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401859 5.619262 3.012840 0.000000 6 N 6.202017 4.665407 5.724515 3.113803 1.348681 7 N 7.487689 4.498640 5.767304 4.819116 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002489 10.430055 10 C 7.364412 5.126617 5.781975 4.237985 2.077032 11 C 6.296986 3.287820 5.641588 4.141730 1.342568 12 C 3.966837 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243503 9.474280 4.990788 5.951770 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458477 12.308100 7.974152 9.425911 20 C 3.975438 7.546970 9.488402 4.770952 6.242648 21 C 4.688189 8.631984 10.857544 6.108081 7.267042 22 C 6.059615 9.846590 11.669316 6.984812 8.201144 23 C 6.749029 10.107797 11.256501 6.766954 8.246102 24 C 6.283988 9.205534 9.944307 5.592044 7.362143 25 C 4.971898 7.896536 8.988364 4.458816 6.311322 26 C 5.204123 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344076 4.021578 4.602987 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833865 2.344125 3.602732 4.781205 4.368325 31 C 5.531241 1.355772 4.055061 3.669369 3.334839 32 H 8.283913 6.172009 6.163930 4.913745 3.115238 33 H 6.208887 2.657522 5.894286 4.682772 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359798 6.090116 3.348670 4.011346 36 H 2.442361 7.132797 10.547814 6.047811 6.851416 37 H 4.410463 8.649393 11.383052 6.625167 7.512175 38 H 6.753030 10.705037 12.721801 8.011583 9.059297 39 H 7.106786 9.642605 9.787468 5.758547 7.680008 40 H 4.915183 7.283291 7.966886 3.581711 5.776670 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020524 44 H 3.696811 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805378 5.409621 2.567402 5.213751 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807048 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863062 0.000000 11 C 2.201369 1.318663 5.760557 11.720538 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198288 4.419694 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691022 6.889050 3.133079 10.287436 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189133 17 C 6.463535 8.097462 2.300814 7.744381 7.716028 18 C 5.740914 7.617432 1.376349 6.843734 7.045183 19 C 8.882504 11.095715 6.465056 1.159414 9.992914 20 C 6.220560 8.289059 2.455743 5.377781 7.515891 21 C 7.229082 9.254619 3.729607 4.819514 8.482284 22 C 7.971886 10.079863 4.867800 3.501349 9.181027 23 C 7.830834 10.036750 5.070825 2.586423 9.011787 24 C 6.911024 9.155714 4.228668 3.501567 8.108677 25 C 6.047404 8.245426 2.849237 4.820622 7.316368 26 C 3.621262 4.165706 4.409947 11.310340 4.258540 27 C 4.000673 4.543392 5.167414 11.524348 4.469962 28 C 4.962969 4.962432 6.510103 12.848678 5.124522 29 C 5.550346 5.068326 7.178616 13.908595 5.572781 30 C 5.280027 4.722879 6.658384 13.739974 5.398671 31 C 4.366358 4.258657 5.336320 12.503018 4.761857 32 H 2.094531 2.144697 6.883060 10.891938 1.077440 33 H 3.224362 2.147002 6.088920 12.467793 3.140536 34 H 3.497414 5.417406 1.961283 8.143397 4.744696 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351112 8.954527 3.340556 7.705690 8.582016 37 H 7.624914 9.511914 4.075901 5.620154 8.858059 38 H 8.841484 10.899547 5.825720 3.483166 10.018466 39 H 7.088738 9.347389 4.861796 3.484089 8.221066 40 H 5.505100 7.690764 2.492031 5.631990 6.768410 41 H 3.954440 4.918947 4.919413 10.749319 4.542462 42 H 6.461707 5.754150 8.247089 14.916444 6.338560 43 H 6.035291 5.191625 7.413518 14.629792 6.057133 44 H 3.283768 3.899719 3.763641 10.633754 4.107086 45 H 2.618468 4.195365 2.695702 8.930887 3.814511 46 H 5.622655 7.074746 2.924621 9.531933 6.711150 47 H 6.651942 7.841407 3.442837 10.486340 7.718222 48 H 5.879871 6.795544 4.132802 11.228142 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644506 4.772223 3.903889 4.682938 18 C 6.703044 4.263525 4.238386 3.656512 4.326010 19 C 10.730364 8.835950 8.881156 8.881419 9.192110 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531364 6.310001 6.508867 6.131032 6.725124 22 C 9.485462 7.381149 7.567838 7.321307 7.829408 23 C 9.563987 7.548623 7.585021 7.508313 7.869309 24 C 8.698332 6.686767 6.541379 6.558235 6.809044 25 C 7.652536 5.486600 5.287189 5.200070 5.508849 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567977 28 C 4.603252 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982034 4.384013 3.832055 4.406799 4.702405 31 C 3.266208 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824365 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584702 5.821966 4.936893 5.688615 37 H 8.707631 6.489531 6.815487 6.306818 7.009122 38 H 10.311790 8.253934 8.534804 8.253647 8.805278 39 H 9.001705 7.130988 6.869984 7.025347 7.144836 40 H 7.110025 4.979868 4.552390 4.566396 4.737570 41 H 4.531318 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426415 7.714704 32 H 7.059224 8.501370 7.732728 10.104691 8.038694 33 H 5.474132 7.182627 7.017623 11.440404 8.010774 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268690 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044619 4.662553 4.599610 9.535418 5.744032 45 H 2.631766 3.929839 3.455211 7.854343 4.314546 46 H 2.745160 4.782395 4.140474 8.473116 5.014395 47 H 2.699091 4.526507 4.395802 9.382220 5.560868 48 H 3.427878 5.713617 5.374971 10.150544 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139040 7.046758 28 C 10.083632 11.000461 10.732927 9.484242 8.412847 29 C 10.820398 11.833980 11.694229 10.505098 9.356409 30 C 10.279633 11.387072 11.407667 10.316507 9.085678 31 C 8.923647 10.050475 10.126490 9.084972 7.825996 32 H 8.965990 9.529675 9.243943 8.345847 7.705021 33 H 8.978213 10.028550 10.214734 9.380386 8.252631 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705361 7.418602 6.423743 42 H 11.894958 12.899879 12.734361 11.525822 10.396849 43 H 10.990513 12.148164 12.253525 11.212325 9.951659 44 H 6.707986 7.877722 8.206657 7.445521 6.197690 45 H 5.310508 6.356021 6.568142 5.796687 4.630917 46 H 6.362722 7.338455 7.212623 6.061725 4.842018 47 H 6.749212 7.894668 8.044738 7.085139 5.784561 48 H 7.780695 8.868324 8.852746 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137659 5.712886 6.259625 6.255192 33 H 3.393895 4.307497 4.737145 4.448509 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528854 9.938517 9.113531 37 H 8.326252 9.154248 10.513606 11.135761 10.472798 38 H 10.034497 10.646434 12.028827 12.830286 12.335239 39 H 8.101031 8.172769 9.469654 10.584647 10.536101 40 H 5.845623 6.097651 7.445854 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176227 5.237009 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451764 46 H 3.360042 3.611728 4.716616 5.485252 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717603 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388306 5.246262 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763669 9.348788 8.016690 5.250526 5.199778 37 H 9.098723 9.414839 9.050793 5.696798 6.828833 38 H 10.984094 10.351020 10.832935 7.057634 8.936631 39 H 9.377324 8.350086 9.752860 4.963910 8.038060 40 H 7.067249 7.169722 7.724690 2.690998 5.585011 41 H 3.358322 5.064655 5.006785 3.154351 4.414025 42 H 3.376736 6.943207 5.222278 6.904329 5.947166 43 H 2.129381 6.933909 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705196 2.395459 3.255559 46 H 4.353278 7.438494 6.391969 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595273 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348359 5.422639 42 H 10.993721 12.213765 13.900958 11.566658 9.466213 43 H 9.610343 11.099115 13.062654 11.485671 9.182400 44 H 5.522564 6.719489 8.685160 7.983112 5.777181 45 H 4.826457 5.503155 7.206611 6.318478 4.272236 46 H 5.800015 6.802141 8.358511 6.287321 3.970834 47 H 5.429682 6.936617 8.818330 7.499765 5.133103 48 H 6.718208 8.072402 9.857013 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816433 6.074741 4.766717 4.906402 48 H 3.315799 5.104002 4.705288 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495748555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097227583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2891. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000105 0.000005701 0.000002215 2 9 0.000002879 0.000004342 0.000002004 3 9 -0.000002754 -0.000002428 -0.000001280 4 8 -0.000001105 -0.000001341 -0.000000647 5 7 0.000004970 -0.000001247 -0.000000149 6 7 0.000004673 -0.000003661 -0.000000722 7 7 0.000007331 -0.000003127 -0.000000411 8 7 -0.000001486 0.000001303 0.000000310 9 7 -0.000003686 -0.000007448 -0.000003336 10 6 0.000006234 -0.000004920 -0.000001043 11 6 0.000006326 -0.000000741 0.000000659 12 6 0.000003150 0.000000475 0.000000573 13 6 0.000000258 0.000000689 0.000000310 14 6 -0.000001155 0.000003183 0.000001110 15 6 -0.000004059 0.000003432 0.000000847 16 6 -0.000000829 0.000003132 0.000001138 17 6 -0.000000324 0.000004037 0.000001511 18 6 -0.000001055 0.000001729 0.000000504 19 6 -0.000003181 -0.000005899 -0.000002693 20 6 -0.000001623 -0.000000251 -0.000000285 21 6 -0.000000884 -0.000000032 -0.000000114 22 6 -0.000001338 -0.000001912 -0.000000930 23 6 -0.000002687 -0.000003997 -0.000001879 24 6 -0.000003449 -0.000004224 -0.000001975 25 6 -0.000002910 -0.000002358 -0.000001262 26 6 0.000000214 0.000000823 0.000000382 27 6 -0.000001222 -0.000000880 -0.000000537 28 6 -0.000001387 -0.000000758 -0.000000373 29 6 -0.000000046 0.000001025 0.000000360 30 6 0.000001381 0.000002764 0.000001164 31 6 0.000001372 0.000002676 0.000001196 32 1 0.000006621 -0.000006708 -0.000001812 33 1 0.000006858 0.000000896 0.000001190 34 1 -0.000001337 -0.000001177 -0.000000614 35 1 -0.000000130 0.000004775 0.000001828 36 1 0.000000124 0.000004874 0.000001905 37 1 0.000000158 0.000001568 0.000000631 38 1 -0.000000793 -0.000001708 -0.000000743 39 1 -0.000004455 -0.000005841 -0.000002801 40 1 -0.000003520 -0.000002517 -0.000001407 41 1 -0.000002325 -0.000002260 -0.000001172 42 1 -0.000000196 0.000001052 0.000000388 43 1 0.000002426 0.000004165 0.000001910 44 1 0.000004030 0.000002368 0.000001388 45 1 0.000003158 0.000000103 0.000000424 46 1 -0.000005061 0.000001763 0.000000072 47 1 -0.000005017 0.000005050 0.000001339 48 1 -0.000004255 0.000003511 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002802 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 0.000000036 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -7.28D-12 DEPred=-1.28D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.55252180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000026 0.000004 NO Predicted change in Energy=-1.173154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706987 2 9 0 -1.697889 11.030899 3.033327 3 9 0 2.321177 9.169575 -0.074203 4 8 0 1.177292 8.315276 4.492401 5 7 0 1.079643 11.286681 4.980744 6 7 0 2.365486 11.070307 5.325317 7 7 0 2.158499 13.025116 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577081 4.015053 12.028576 10 6 0 2.968297 12.140104 4.843928 11 6 0 0.977180 12.448414 4.315638 12 6 0 0.046927 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262555 7.089614 3.487103 16 6 0 -1.427920 7.895397 5.824341 17 6 0 -2.170534 7.374855 8.072304 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820744 4.525181 11.313058 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209407 6.270653 10.078578 22 6 0 0.686335 5.659758 10.934056 23 6 0 1.889812 5.153210 10.432549 24 6 0 2.181399 5.264910 9.070383 25 6 0 1.275729 5.875547 8.223219 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171547 1.995039 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424142 10.533362 0.153403 30 6 0 -0.604210 11.000368 0.960199 31 6 0 -0.697877 10.542426 2.259060 32 1 0 4.029006 12.289444 4.959986 33 1 0 0.037374 12.824351 3.947008 34 1 0 0.991750 7.853979 5.328304 35 1 0 -2.085137 8.975123 4.125333 36 1 0 -2.727363 7.232230 8.982034 37 1 0 -1.127642 6.672370 10.482493 38 1 0 0.464431 5.577808 11.987985 39 1 0 3.110729 4.872432 8.683983 40 1 0 1.494947 5.956795 7.169186 41 1 0 1.937653 8.464623 2.381725 42 1 0 0.534643 10.864797 -0.868131 43 1 0 -1.328727 11.713609 0.596345 44 1 0 -0.907542 10.831520 5.209493 45 1 0 0.199178 9.921045 6.243318 46 1 0 -0.412157 6.452169 3.721671 47 1 0 -2.178104 6.518181 3.627617 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382631 3.401844 5.619255 3.012850 0.000000 6 N 6.202052 4.665382 5.724470 3.113800 1.348681 7 N 7.487704 4.498615 5.767310 4.819136 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568290 13.214524 9.002490 10.430038 10 C 7.364441 5.126587 5.781939 4.237993 2.077032 11 C 6.296994 3.287805 5.641614 4.141753 1.342568 12 C 3.966856 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301201 17 C 1.711866 6.243504 9.474284 4.990795 5.951787 18 C 2.538383 6.275039 8.760630 4.097415 5.467155 19 C 8.171579 11.458463 12.308115 7.974153 9.425896 20 C 3.975438 7.546962 9.488411 4.770955 6.242646 21 C 4.688188 8.631980 10.857558 6.108092 7.267055 22 C 6.059615 9.846583 11.669331 6.984822 8.201150 23 C 6.749029 10.107784 11.256514 6.766956 8.246090 24 C 6.283989 9.205518 9.944315 5.592038 7.362115 25 C 4.971899 7.896521 8.988370 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602978 29 C 7.740953 3.611719 2.347437 4.930927 4.929543 30 C 6.833869 2.344126 3.602732 4.781205 4.368309 31 C 5.531246 1.355772 4.055061 3.669369 3.334825 32 H 8.283948 6.171975 6.163872 4.913748 3.115238 33 H 6.208882 2.657522 5.894343 4.682801 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047819 6.851437 37 H 4.410462 8.649395 11.383067 6.625184 7.512204 38 H 6.753029 10.705033 12.721819 8.011596 9.059312 39 H 7.106788 9.642585 9.787474 5.758534 7.679966 40 H 4.915186 7.283273 7.966888 3.581691 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269944 2.557587 4.499282 5.745264 5.020505 44 H 3.696820 2.323811 6.411250 3.345480 2.051439 45 H 3.624991 3.890332 6.706613 2.569224 2.057735 46 H 4.223777 4.805381 5.409628 2.567399 5.213754 47 H 3.538317 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724842 4.678734 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688093 0.000000 9 N 9.807050 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863068 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289155 9.910050 3.468047 13 C 3.198278 4.419699 2.953874 9.960630 4.224014 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691013 6.889052 3.133089 10.287456 6.726702 16 C 4.971821 6.463479 1.301537 8.865644 6.189141 17 C 6.463573 8.097476 2.300814 7.744381 7.716061 18 C 5.740939 7.617438 1.376349 6.843735 7.045204 19 C 8.882509 11.095706 6.465057 1.159414 9.992921 20 C 6.220580 8.289061 2.455743 5.377781 7.515909 21 C 7.229124 9.254637 3.729608 4.819514 8.482324 22 C 7.971921 10.079875 4.867801 3.501348 9.181062 23 C 7.830843 10.036745 5.070826 2.586422 9.011798 24 C 6.911009 9.155693 4.228669 3.501567 8.108664 25 C 6.047391 8.245407 2.849237 4.820622 7.316356 26 C 3.621232 4.165704 4.409946 11.310338 4.258516 27 C 4.000636 4.543399 5.167417 11.524355 4.469936 28 C 4.962924 4.962430 6.510106 12.848687 5.124483 29 C 5.550299 5.068311 7.178618 13.908598 5.572734 30 C 5.279985 4.722855 6.658383 13.739970 5.398625 31 C 4.366324 4.258638 5.336318 12.503012 4.761821 32 H 2.094531 2.144697 6.883071 10.891958 1.077440 33 H 3.224363 2.147002 6.088906 12.467758 3.140536 34 H 3.497417 5.417420 1.961284 8.143397 4.744705 35 H 5.063379 5.866717 3.314892 10.914406 6.005887 36 H 7.351158 8.954545 3.340556 7.705689 8.582056 37 H 7.624976 9.511947 4.075903 5.620153 8.858118 38 H 8.841532 10.899569 5.825722 3.483165 10.018514 39 H 7.088700 9.347353 4.861796 3.484090 8.221032 40 H 5.505060 7.690730 2.492031 5.631990 6.768374 41 H 3.954410 4.918963 4.919417 10.749332 4.542447 42 H 6.461658 5.754132 8.247092 14.916449 6.338508 43 H 6.035249 5.191593 7.413516 14.629785 6.057084 44 H 3.283771 3.899715 3.763619 10.633718 4.107086 45 H 2.618477 4.195365 2.695690 8.930855 3.814517 46 H 5.622649 7.074756 2.924632 9.531958 6.711150 47 H 6.651936 7.841406 3.442850 10.486367 7.718217 48 H 5.879852 6.795544 4.132809 11.228162 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703040 4.263521 4.238387 3.656513 4.326014 19 C 10.730342 8.835926 8.881151 8.881422 9.192129 20 C 7.544417 5.242679 5.249810 4.912713 5.438193 21 C 8.531365 6.310001 6.508872 6.131034 6.725129 22 C 9.485457 7.381142 7.567840 7.321310 7.829417 23 C 9.563968 7.548602 7.585017 7.508316 7.869326 24 C 8.698303 6.686734 6.541368 6.558237 6.809066 25 C 7.652510 5.486568 5.287177 5.200073 5.508870 26 C 3.289672 2.527683 1.516853 2.516192 3.004264 27 C 4.022767 3.635859 2.525835 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982035 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824366 3.702415 4.709088 5.898181 34 H 4.704736 2.636487 1.919518 2.479502 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918805 5.584714 5.821972 4.936892 5.688608 37 H 8.707644 6.489545 6.815498 6.306820 7.009121 38 H 10.311791 8.253934 8.534809 8.253649 8.805284 39 H 9.001665 7.130945 6.869967 7.025349 7.144864 40 H 7.109988 4.979824 4.552371 4.566399 4.737598 41 H 4.531348 3.894747 2.722406 3.780365 3.654291 42 H 5.438302 6.153164 5.413616 6.115860 6.037382 43 H 4.437374 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187914 6.530279 10.534337 7.363078 28 C 6.071576 8.466910 7.874889 11.877212 8.739278 29 C 6.522923 8.911650 8.507852 12.898831 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782038 6.560216 11.426409 7.714701 32 H 7.059235 8.501412 7.732757 10.104712 8.038724 33 H 5.474126 7.182613 7.017606 11.440370 8.010752 34 H 2.470339 4.214159 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971411 9.579861 13.921148 10.586350 43 H 6.474606 8.684664 8.601620 13.555056 9.809000 44 H 3.044609 4.662549 4.599593 9.535384 5.744008 45 H 2.631775 3.929860 3.455211 7.854312 4.314532 46 H 2.745160 4.782389 4.140480 8.473140 5.014408 47 H 2.699092 4.526499 4.395808 9.382246 5.560882 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618987 9.369388 8.139042 7.046758 28 C 10.083642 11.000471 10.732934 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505098 9.356408 30 C 10.279636 11.387074 11.407665 10.316501 9.085672 31 C 8.923649 10.050475 10.126485 9.084962 7.825987 32 H 8.966045 9.529727 9.243967 8.345843 7.705018 33 H 8.978196 10.028528 10.214703 9.380350 8.252599 34 H 5.149252 6.027631 5.844140 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286429 9.087102 8.705372 7.418607 6.423746 42 H 11.894965 12.899886 12.734365 11.525823 10.396849 43 H 10.990513 12.148163 12.253519 11.212316 9.951652 44 H 6.707972 7.877702 8.206625 7.445480 6.197652 45 H 5.310510 6.356013 6.568115 5.796645 4.630877 46 H 6.362729 7.338468 7.212645 6.061753 4.842044 47 H 6.749217 7.894679 8.044761 7.085172 5.784592 48 H 7.780700 8.868333 8.852762 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138613 5.137619 5.712829 6.259561 6.255134 33 H 3.393932 4.307547 4.737198 4.448557 3.558029 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528858 9.938520 9.113533 37 H 8.326262 9.154262 10.513619 11.135771 10.472805 38 H 10.034504 10.646447 12.028840 12.830295 12.335243 39 H 8.101020 8.172766 9.469654 10.584643 10.536091 40 H 5.845610 6.097645 7.445851 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124754 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324352 47 H 3.995953 4.611067 5.522613 5.912996 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717560 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388314 5.246276 0.000000 35 H 2.804265 7.004578 4.399251 3.488745 0.000000 36 H 7.763671 9.348840 8.016675 5.250534 5.199777 37 H 9.098730 9.414915 9.050785 5.696814 6.828833 38 H 10.984096 10.351088 10.832916 7.057646 8.936630 39 H 9.377310 8.350057 9.752818 4.963897 8.038059 40 H 7.067236 7.169690 7.724654 2.690977 5.585011 41 H 3.358322 5.064626 5.006835 3.154354 4.414025 42 H 3.376736 6.943136 5.222326 6.904331 5.947166 43 H 2.129381 6.933848 3.785092 6.532442 4.530476 44 H 2.971967 5.153378 2.541282 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395451 3.255568 46 H 4.353283 7.438490 6.391992 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199573 7.595250 5.774952 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844809 10.138260 7.348360 5.422635 42 H 10.993724 12.213775 13.900967 11.566656 9.466210 43 H 9.610344 11.099120 13.062654 11.485659 9.182390 44 H 5.522563 6.719487 8.685145 7.983064 5.777135 45 H 4.826482 5.503176 7.206612 6.318423 4.272180 46 H 5.800008 6.802142 8.358520 6.287356 3.970870 47 H 5.429671 6.936611 8.818335 7.499805 5.133144 48 H 6.718202 8.072401 9.857020 7.990538 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187932 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906408 48 H 3.315797 5.104007 4.705294 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497943212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099422176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000013 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2603 46. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000119 0.000005707 0.000002220 2 9 0.000002919 0.000004262 0.000002028 3 9 -0.000002771 -0.000002427 -0.000001257 4 8 -0.000001042 -0.000001343 -0.000000652 5 7 0.000004514 -0.000001363 0.000000353 6 7 0.000004565 -0.000003753 -0.000001038 7 7 0.000007550 -0.000003050 -0.000000174 8 7 -0.000001431 0.000001236 0.000000341 9 7 -0.000003592 -0.000007495 -0.000003305 10 6 0.000006247 -0.000004546 -0.000001098 11 6 0.000006600 -0.000001090 0.000000182 12 6 0.000003157 0.000000685 0.000000644 13 6 0.000000251 0.000000855 0.000000365 14 6 -0.000001111 0.000003187 0.000001066 15 6 -0.000004065 0.000003355 0.000000787 16 6 -0.000000980 0.000003219 0.000001101 17 6 -0.000000185 0.000004054 0.000001550 18 6 -0.000001142 0.000001698 0.000000539 19 6 -0.000003281 -0.000005895 -0.000002684 20 6 -0.000001644 -0.000000223 -0.000000305 21 6 -0.000000848 -0.000000035 -0.000000115 22 6 -0.000001414 -0.000001856 -0.000000864 23 6 -0.000002665 -0.000003991 -0.000001843 24 6 -0.000003451 -0.000004222 -0.000002103 25 6 -0.000002933 -0.000002361 -0.000001270 26 6 0.000000084 0.000000886 0.000000333 27 6 -0.000001315 -0.000000848 -0.000000458 28 6 -0.000001340 -0.000000722 -0.000000562 29 6 -0.000000097 0.000001016 0.000000431 30 6 0.000001364 0.000002719 0.000001282 31 6 0.000001514 0.000002593 0.000001162 32 1 0.000006571 -0.000006726 -0.000001776 33 1 0.000006860 0.000000890 0.000001161 34 1 -0.000001332 -0.000001193 -0.000000628 35 1 -0.000000107 0.000004773 0.000001827 36 1 0.000000133 0.000004863 0.000001884 37 1 0.000000166 0.000001584 0.000000626 38 1 -0.000000778 -0.000001702 -0.000000771 39 1 -0.000004442 -0.000005867 -0.000002803 40 1 -0.000003531 -0.000002539 -0.000001400 41 1 -0.000002285 -0.000002291 -0.000001135 42 1 -0.000000183 0.000001046 0.000000385 43 1 0.000002423 0.000004167 0.000001898 44 1 0.000004140 0.000002344 0.000001422 45 1 0.000003128 0.000000047 0.000000390 46 1 -0.000005076 0.000001777 0.000000065 47 1 -0.000005011 0.000005063 0.000001348 48 1 -0.000004253 0.000003509 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007550 RMS 0.000002803 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 0.000000037 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= -1.82D-11 DEPred=-1.17D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.45573675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00002 -0.00002 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00002 -0.00002 2.79721 D16 0.75027 -0.00000 0.00000 -0.00002 -0.00002 0.75024 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 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3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000025 0.000004 NO Predicted change in Energy=-1.115887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706996 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321187 9.169574 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079631 11.286692 4.980749 6 7 0 2.365464 11.070329 5.325365 7 7 0 2.158505 13.025115 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015021 12.028555 10 6 0 2.968286 12.140119 4.843973 11 6 0 0.977185 12.448410 4.315613 12 6 0 0.046910 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395900 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895402 5.824343 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525156 11.313043 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270672 10.078580 22 6 0 0.686351 5.659769 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181387 5.264877 9.070368 25 6 0 1.275718 5.875522 8.223209 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424141 10.533348 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697884 10.542418 2.259050 32 1 0 4.028991 12.289465 4.960061 33 1 0 0.037389 12.824337 3.946947 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085139 8.975118 4.125329 36 1 0 -2.727350 7.232257 8.982045 37 1 0 -1.127614 6.672410 10.482502 38 1 0 0.464457 5.577832 11.987986 39 1 0 3.110706 4.872378 8.683961 40 1 0 1.494925 5.956757 7.169172 41 1 0 1.937661 8.464636 2.381738 42 1 0 0.534642 10.864776 -0.868139 43 1 0 -1.328739 11.713584 0.596325 44 1 0 -0.907559 10.831534 5.209474 45 1 0 0.199148 9.921064 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401859 5.619262 3.012840 0.000000 6 N 6.202018 4.665407 5.724515 3.113802 1.348681 7 N 7.487690 4.498641 5.767304 4.819116 2.185702 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002489 10.430054 10 C 7.364414 5.126618 5.781975 4.237985 2.077032 11 C 6.296987 3.287821 5.641588 4.141730 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951771 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458476 12.308100 7.974152 9.425910 20 C 3.975438 7.546970 9.488402 4.770952 6.242648 21 C 4.688189 8.631985 10.857545 6.108082 7.267043 22 C 6.059615 9.846590 11.669317 6.984813 8.201145 23 C 6.749029 10.107796 11.256501 6.766954 8.246101 24 C 6.283988 9.205533 9.944306 5.592043 7.362140 25 C 4.971898 7.896535 8.988363 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833865 2.344125 3.602732 4.781205 4.368325 31 C 5.531242 1.355772 4.055061 3.669369 3.334839 32 H 8.283914 6.172009 6.163930 4.913745 3.115238 33 H 6.208888 2.657523 5.894285 4.682772 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011346 36 H 2.442361 7.132798 10.547814 6.047812 6.851417 37 H 4.410463 8.649394 11.383053 6.625168 7.512178 38 H 6.753030 10.705038 12.721802 8.011584 9.059298 39 H 7.106786 9.642604 9.787467 5.758546 7.680004 40 H 4.915183 7.283290 7.966885 3.581710 5.776666 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020524 44 H 3.696813 2.323806 6.411245 3.345481 2.051440 45 H 3.624959 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805378 5.409620 2.567402 5.213751 47 H 3.538335 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688093 0.000000 9 N 9.807046 12.012289 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863060 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910074 3.468047 13 C 3.198288 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691022 6.889050 3.133079 10.287437 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189133 17 C 6.463536 8.097463 2.300814 7.744381 7.716029 18 C 5.740914 7.617432 1.376349 6.843734 7.045183 19 C 8.882503 11.095713 6.465056 1.159414 9.992912 20 C 6.220560 8.289058 2.455743 5.377781 7.515890 21 C 7.229083 9.254620 3.729607 4.819514 8.482285 22 C 7.971887 10.079863 4.867800 3.501348 9.181027 23 C 7.830833 10.036749 5.070825 2.586422 9.011786 24 C 6.911021 9.155712 4.228668 3.501567 8.108674 25 C 6.047401 8.245424 2.849237 4.820622 7.316365 26 C 3.621262 4.165706 4.409947 11.310340 4.258540 27 C 4.000673 4.543392 5.167414 11.524347 4.469962 28 C 4.962969 4.962432 6.510103 12.848678 5.124522 29 C 5.550346 5.068326 7.178616 13.908594 5.572781 30 C 5.280028 4.722880 6.658384 13.739974 5.398671 31 C 4.366358 4.258657 5.336320 12.503018 4.761857 32 H 2.094531 2.144697 6.883059 10.891936 1.077440 33 H 3.224362 2.147002 6.088920 12.467792 3.140536 34 H 3.497414 5.417406 1.961282 8.143397 4.744695 35 H 5.063386 5.866727 3.314893 10.914407 6.005896 36 H 7.351113 8.954529 3.340556 7.705690 8.582017 37 H 7.624917 9.511917 4.075902 5.620154 8.858062 38 H 8.841486 10.899549 5.825721 3.483166 10.018468 39 H 7.088734 9.347385 4.861795 3.484089 8.221061 40 H 5.505096 7.690760 2.492031 5.631990 6.768405 41 H 3.954440 4.918946 4.919412 10.749319 4.542462 42 H 6.461707 5.754150 8.247089 14.916444 6.338560 43 H 6.035291 5.191626 7.413518 14.629792 6.057134 44 H 3.283768 3.899719 3.763641 10.633753 4.107086 45 H 2.618468 4.195365 2.695701 8.930887 3.814511 46 H 5.622655 7.074745 2.924621 9.531934 6.711150 47 H 6.651941 7.841407 3.442838 10.486341 7.718222 48 H 5.879871 6.795544 4.132802 11.228143 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644507 4.772224 3.903889 4.682937 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730362 8.835949 8.881156 8.881419 9.192111 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531366 6.310003 6.508868 6.131032 6.725124 22 C 9.485462 7.381150 7.567838 7.321308 7.829408 23 C 9.563986 7.548623 7.585021 7.508313 7.869310 24 C 8.698330 6.686765 6.541378 6.558235 6.809045 25 C 7.652534 5.486598 5.287188 5.200070 5.508850 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567976 28 C 4.603252 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824365 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918802 5.584703 5.821966 4.936893 5.688615 37 H 8.707633 6.489533 6.815488 6.306818 7.009122 38 H 10.311791 8.253935 8.534804 8.253647 8.805278 39 H 9.001701 7.130986 6.869983 7.025347 7.144837 40 H 7.110022 4.979865 4.552389 4.566396 4.737571 41 H 4.531318 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115858 6.037377 43 H 4.437383 5.042179 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059224 8.501370 7.732727 10.104689 8.038694 33 H 5.474133 7.182628 7.017623 11.440403 8.010774 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044620 4.662555 4.599611 9.535418 5.744032 45 H 2.631766 3.929840 3.455211 7.854342 4.314546 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526506 4.395802 9.382221 5.560869 48 H 3.427878 5.713617 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885041 6.674443 27 C 8.706645 9.618977 9.369382 8.139040 7.046757 28 C 10.083632 11.000461 10.732927 9.484241 8.412846 29 C 10.820399 11.833981 11.694228 10.505098 9.356409 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965991 9.529675 9.243941 8.345844 7.705018 33 H 8.978215 10.028551 10.214733 9.380384 8.252629 34 H 5.149242 6.027623 5.844139 4.703377 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705361 7.418601 6.423742 42 H 11.894958 12.899879 12.734361 11.525822 10.396848 43 H 10.990514 12.148165 12.253524 11.212324 9.951659 44 H 6.707988 7.877723 8.206657 7.445520 6.197689 45 H 5.310509 6.356022 6.568142 5.796685 4.630915 46 H 6.362722 7.338455 7.212624 6.061726 4.842019 47 H 6.749212 7.894668 8.044739 7.085141 5.784563 48 H 7.780695 8.868325 8.852747 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137659 5.712886 6.259626 6.255192 33 H 3.393895 4.307497 4.737145 4.448509 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326253 9.154249 10.513607 11.135762 10.472799 38 H 10.034497 10.646435 12.028828 12.830287 12.335240 39 H 8.101029 8.172768 9.469653 10.584646 10.536100 40 H 5.845621 6.097650 7.445853 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485251 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038879 3.795288 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717603 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388305 5.246262 0.000000 35 H 2.804265 7.004589 4.399254 3.488744 0.000000 36 H 7.763669 9.348789 8.016692 5.250526 5.199778 37 H 9.098725 9.414842 9.050796 5.696799 6.828834 38 H 10.984095 10.351022 10.832937 7.057635 8.936631 39 H 9.377323 8.350081 9.752857 4.963909 8.038060 40 H 7.067248 7.169718 7.724687 2.690997 5.585011 41 H 3.358322 5.064655 5.006785 3.154351 4.414025 42 H 3.376736 6.943207 5.222278 6.904329 5.947166 43 H 2.129381 6.933910 3.785069 6.532442 4.530475 44 H 2.971961 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705196 2.395459 3.255559 46 H 4.353278 7.438494 6.391969 2.552896 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595273 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844793 10.138243 7.348358 5.422638 42 H 10.993721 12.213766 13.900959 11.566657 9.466212 43 H 9.610344 11.099116 13.062654 11.485670 9.182399 44 H 5.522566 6.719491 8.685162 7.983110 5.777179 45 H 4.826459 5.503157 7.206613 6.318475 4.272233 46 H 5.800014 6.802141 8.358511 6.287323 3.970836 47 H 5.429681 6.936616 8.818329 7.499767 5.133105 48 H 6.718207 8.072401 9.857013 7.990514 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766718 4.906402 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495626249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097105283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1813. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3120 2661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3327 2859. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000106 0.000005699 0.000002214 2 9 0.000002880 0.000004344 0.000002004 3 9 -0.000002750 -0.000002429 -0.000001284 4 8 -0.000001108 -0.000001331 -0.000000643 5 7 0.000005012 -0.000001142 -0.000000178 6 7 0.000004706 -0.000003713 -0.000000719 7 7 0.000007256 -0.000003150 -0.000000402 8 7 -0.000001492 0.000001296 0.000000294 9 7 -0.000003697 -0.000007441 -0.000003348 10 6 0.000006236 -0.000004935 -0.000001024 11 6 0.000006289 -0.000000729 0.000000628 12 6 0.000003137 0.000000467 0.000000571 13 6 0.000000267 0.000000682 0.000000297 14 6 -0.000001164 0.000003178 0.000001114 15 6 -0.000004052 0.000003435 0.000000852 16 6 -0.000000826 0.000003137 0.000001135 17 6 -0.000000338 0.000004037 0.000001512 18 6 -0.000001046 0.000001738 0.000000505 19 6 -0.000003151 -0.000005920 -0.000002663 20 6 -0.000001620 -0.000000254 -0.000000270 21 6 -0.000000892 -0.000000025 -0.000000121 22 6 -0.000001360 -0.000001900 -0.000000925 23 6 -0.000002684 -0.000003996 -0.000001889 24 6 -0.000003443 -0.000004225 -0.000001997 25 6 -0.000002909 -0.000002361 -0.000001261 26 6 0.000000235 0.000000823 0.000000367 27 6 -0.000001229 -0.000000877 -0.000000528 28 6 -0.000001375 -0.000000781 -0.000000344 29 6 -0.000000051 0.000001035 0.000000348 30 6 0.000001370 0.000002775 0.000001160 31 6 0.000001372 0.000002670 0.000001213 32 1 0.000006641 -0.000006708 -0.000001807 33 1 0.000006885 0.000000880 0.000001200 34 1 -0.000001332 -0.000001179 -0.000000608 35 1 -0.000000132 0.000004775 0.000001830 36 1 0.000000121 0.000004874 0.000001909 37 1 0.000000162 0.000001567 0.000000631 38 1 -0.000000794 -0.000001709 -0.000000734 39 1 -0.000004454 -0.000005842 -0.000002800 40 1 -0.000003519 -0.000002518 -0.000001408 41 1 -0.000002333 -0.000002251 -0.000001179 42 1 -0.000000196 0.000001056 0.000000379 43 1 0.000002426 0.000004165 0.000001911 44 1 0.000004032 0.000002361 0.000001386 45 1 0.000003159 0.000000099 0.000000437 46 1 -0.000005065 0.000001764 0.000000071 47 1 -0.000005020 0.000005049 0.000001339 48 1 -0.000004256 0.000003511 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007441 RMS 0.000002802 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 0.000000040 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= 4.73D-11 DEPred=-1.12D-11 R=-4.24D+00 Trust test=-4.24D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.65462017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.218988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706987 2 9 0 -1.697888 11.030899 3.033327 3 9 0 2.321177 9.169576 -0.074203 4 8 0 1.177292 8.315275 4.492400 5 7 0 1.079643 11.286680 4.980744 6 7 0 2.365487 11.070306 5.325314 7 7 0 2.158498 13.025116 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015054 12.028577 10 6 0 2.968296 12.140104 4.843925 11 6 0 0.977179 12.448414 4.315639 12 6 0 0.046928 10.313801 5.240876 13 6 0 0.063481 9.133602 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262555 7.089614 3.487103 16 6 0 -1.427920 7.895397 5.824340 17 6 0 -2.170534 7.374854 8.072304 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820744 4.525181 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209407 6.270653 10.078578 22 6 0 0.686335 5.659758 10.934056 23 6 0 1.889811 5.153211 10.432549 24 6 0 2.181399 5.264910 9.070384 25 6 0 1.275729 5.875547 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424143 10.533363 0.153404 30 6 0 -0.604209 11.000369 0.960200 31 6 0 -0.697876 10.542427 2.259060 32 1 0 4.029006 12.289444 4.959981 33 1 0 0.037372 12.824352 3.947012 34 1 0 0.991751 7.853978 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232229 8.982033 37 1 0 -1.127643 6.672370 10.482493 38 1 0 0.464430 5.577808 11.987985 39 1 0 3.110729 4.872433 8.683984 40 1 0 1.494947 5.956796 7.169187 41 1 0 1.937653 8.464623 2.381724 42 1 0 0.534643 10.864799 -0.868130 43 1 0 -1.328726 11.713610 0.596346 44 1 0 -0.907542 10.831518 5.209494 45 1 0 0.199179 9.921043 6.243318 46 1 0 -0.412158 6.452169 3.721670 47 1 0 -2.178104 6.518181 3.627616 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382631 3.401843 5.619255 3.012850 0.000000 6 N 6.202053 4.665380 5.724467 3.113800 1.348681 7 N 7.487704 4.498612 5.767310 4.819138 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568289 13.214525 9.002490 10.430038 10 C 7.364442 5.126585 5.781936 4.237993 2.077032 11 C 6.296993 3.287804 5.641616 4.141755 1.342568 12 C 3.966856 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243504 9.474285 4.990796 5.951788 18 C 2.538383 6.275039 8.760630 4.097416 5.467155 19 C 8.171579 11.458462 12.308116 7.974153 9.425896 20 C 3.975438 7.546961 9.488411 4.770955 6.242646 21 C 4.688188 8.631980 10.857558 6.108092 7.267055 22 C 6.059615 9.846583 11.669332 6.984822 8.201151 23 C 6.749029 10.107784 11.256514 6.766957 8.246090 24 C 6.283989 9.205517 9.944316 5.592038 7.362115 25 C 4.971899 7.896520 8.988371 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349642 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833869 2.344126 3.602732 4.781205 4.368307 31 C 5.531246 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171972 6.163868 4.913749 3.115238 33 H 6.208880 2.657521 5.894347 4.682803 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851437 37 H 4.410462 8.649395 11.383068 6.625185 7.512205 38 H 6.753028 10.705032 12.721819 8.011597 9.059312 39 H 7.106788 9.642584 9.787475 5.758534 7.679966 40 H 4.915186 7.283272 7.966889 3.581691 5.776628 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269944 2.557587 4.499282 5.745264 5.020504 44 H 3.696819 2.323812 6.411251 3.345480 2.051439 45 H 3.624992 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805382 5.409628 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648431 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807052 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863070 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198277 4.419699 2.953873 9.960630 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097476 2.300814 7.744381 7.716062 18 C 5.740940 7.617438 1.376349 6.843735 7.045205 19 C 8.882511 11.095707 6.465057 1.159414 9.992923 20 C 6.220582 8.289061 2.455743 5.377781 7.515911 21 C 7.229126 9.254637 3.729608 4.819514 8.482326 22 C 7.971924 10.079876 4.867801 3.501348 9.181064 23 C 7.830845 10.036746 5.070826 2.586422 9.011800 24 C 6.911010 9.155694 4.228669 3.501567 8.108665 25 C 6.047392 8.245408 2.849237 4.820622 7.316358 26 C 3.621230 4.165704 4.409946 11.310338 4.258514 27 C 4.000634 4.543399 5.167417 11.524355 4.469934 28 C 4.962921 4.962430 6.510106 12.848687 5.124481 29 C 5.550296 5.068310 7.178618 13.908598 5.572730 30 C 5.279982 4.722853 6.658383 13.739970 5.398621 31 C 4.366321 4.258636 5.336317 12.503012 4.761819 32 H 2.094531 2.144697 6.883072 10.891961 1.077440 33 H 3.224363 2.147002 6.088906 12.467757 3.140536 34 H 3.497417 5.417422 1.961284 8.143398 4.744706 35 H 5.063378 5.866716 3.314892 10.914406 6.005886 36 H 7.351160 8.954545 3.340556 7.705689 8.582058 37 H 7.624978 9.511947 4.075903 5.620153 8.858120 38 H 8.841535 10.899570 5.825722 3.483165 10.018516 39 H 7.088701 9.347354 4.861796 3.484090 8.221033 40 H 5.505061 7.690730 2.492031 5.631990 6.768375 41 H 3.954408 4.918965 4.919418 10.749332 4.542446 42 H 6.461654 5.754130 8.247092 14.916450 6.338505 43 H 6.035246 5.191590 7.413516 14.629785 6.057081 44 H 3.283771 3.899715 3.763618 10.633716 4.107086 45 H 2.618478 4.195364 2.695690 8.930853 3.814517 46 H 5.622649 7.074757 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879850 6.795544 4.132810 11.228163 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730342 8.835925 8.881151 8.881422 9.192129 20 C 7.544417 5.242678 5.249810 4.912713 5.438193 21 C 8.531365 6.310001 6.508872 6.131034 6.725129 22 C 9.485457 7.381142 7.567840 7.321310 7.829418 23 C 9.563968 7.548601 7.585016 7.508316 7.869327 24 C 8.698303 6.686733 6.541368 6.558238 6.809067 25 C 7.652509 5.486567 5.287177 5.200073 5.508870 26 C 3.289673 2.527683 1.516853 2.516192 3.004264 27 C 4.022768 3.635859 2.525835 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563612 33 H 1.077243 2.824366 3.702416 4.709088 5.898181 34 H 4.704737 2.636487 1.919518 2.479502 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918804 5.584714 5.821972 4.936892 5.688608 37 H 8.707643 6.489544 6.815498 6.306820 7.009121 38 H 10.311791 8.253933 8.534809 8.253649 8.805285 39 H 9.001665 7.130944 6.869967 7.025349 7.144864 40 H 7.109988 4.979823 4.552371 4.566399 4.737599 41 H 4.531349 3.894747 2.722406 3.780365 3.654291 42 H 5.438303 6.153164 5.413616 6.115860 6.037383 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183690 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534337 7.363079 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898831 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059236 8.501414 7.732760 10.104715 8.038726 33 H 5.474125 7.182612 7.017605 11.440369 8.010750 34 H 2.470339 4.214159 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801418 6.920522 42 H 7.580116 9.971411 9.579861 13.921148 10.586350 43 H 6.474606 8.684664 8.601619 13.555056 9.809000 44 H 3.044608 4.662548 4.599592 9.535382 5.744006 45 H 2.631775 3.929861 3.455211 7.854311 4.314532 46 H 2.745160 4.782389 4.140480 8.473141 5.014408 47 H 2.699092 4.526499 4.395808 9.382247 5.560883 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706655 9.618988 9.369388 8.139042 7.046758 28 C 10.083642 11.000472 10.732935 9.484245 8.412849 29 C 10.820405 11.833987 11.694232 10.505098 9.356409 30 C 10.279635 11.387074 11.407665 10.316501 9.085672 31 C 8.923649 10.050475 10.126485 9.084962 7.825987 32 H 8.966049 9.529730 9.243970 8.345846 7.705020 33 H 8.978194 10.028527 10.214702 9.380349 8.252598 34 H 5.149252 6.027631 5.844140 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286430 9.087103 8.705373 7.418608 6.423747 42 H 11.894965 12.899886 12.734366 11.525824 10.396849 43 H 10.990513 12.148162 12.253519 11.212316 9.951652 44 H 6.707970 7.877700 8.206624 7.445479 6.197650 45 H 5.310509 6.356012 6.568114 5.796643 4.630876 46 H 6.362730 7.338468 7.212645 6.061754 4.842045 47 H 6.749218 7.894679 8.044762 7.085173 5.784593 48 H 7.780700 8.868334 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137616 5.712826 6.259556 6.255130 33 H 3.393934 4.307550 4.737202 4.448560 3.558031 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326262 9.154262 10.513620 11.135771 10.472805 38 H 10.034504 10.646447 12.028840 12.830295 12.335243 39 H 8.101020 8.172767 9.469654 10.584644 10.536091 40 H 5.845610 6.097645 7.445852 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717557 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348842 8.016673 5.250535 5.199777 37 H 9.098730 9.414919 9.050782 5.696814 6.828833 38 H 10.984096 10.351092 10.832914 7.057646 8.936629 39 H 9.377310 8.350059 9.752818 4.963897 8.038059 40 H 7.067236 7.169692 7.724653 2.690977 5.585011 41 H 3.358322 5.064624 5.006838 3.154354 4.414025 42 H 3.376736 6.943131 5.222329 6.904331 5.947166 43 H 2.129381 6.933844 3.785093 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705186 2.395450 3.255569 46 H 4.353283 7.438490 6.391993 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595249 5.774953 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138260 7.348361 5.422636 42 H 10.993724 12.213775 13.900967 11.566657 9.466210 43 H 9.610344 11.099119 13.062653 11.485659 9.182390 44 H 5.522562 6.719485 8.685144 7.983063 5.777133 45 H 4.826482 5.503176 7.206611 6.318421 4.272178 46 H 5.800008 6.802142 8.358521 6.287357 3.970871 47 H 5.429671 6.936611 8.818336 7.499807 5.133145 48 H 6.718201 8.072401 9.857020 7.990539 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766712 4.906409 48 H 3.315797 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498190123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099669075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000122 0.000005708 0.000002220 2 9 0.000002923 0.000004257 0.000002026 3 9 -0.000002768 -0.000002429 -0.000001258 4 8 -0.000001041 -0.000001349 -0.000000655 5 7 0.000004492 -0.000001422 0.000000378 6 7 0.000004514 -0.000003722 -0.000001048 7 7 0.000007618 -0.000003027 -0.000000180 8 7 -0.000001429 0.000001247 0.000000336 9 7 -0.000003586 -0.000007498 -0.000003300 10 6 0.000006249 -0.000004517 -0.000001115 11 6 0.000006613 -0.000001134 0.000000206 12 6 0.000003173 0.000000702 0.000000645 13 6 0.000000239 0.000000864 0.000000368 14 6 -0.000001106 0.000003191 0.000001065 15 6 -0.000004068 0.000003353 0.000000783 16 6 -0.000000982 0.000003217 0.000001097 17 6 -0.000000180 0.000004055 0.000001552 18 6 -0.000001150 0.000001690 0.000000547 19 6 -0.000003296 -0.000005885 -0.000002698 20 6 -0.000001643 -0.000000224 -0.000000312 21 6 -0.000000843 -0.000000038 -0.000000108 22 6 -0.000001400 -0.000001863 -0.000000865 23 6 -0.000002669 -0.000003990 -0.000001838 24 6 -0.000003451 -0.000004224 -0.000002089 25 6 -0.000002933 -0.000002358 -0.000001272 26 6 0.000000069 0.000000888 0.000000336 27 6 -0.000001322 -0.000000846 -0.000000451 28 6 -0.000001344 -0.000000711 -0.000000577 29 6 -0.000000096 0.000001013 0.000000434 30 6 0.000001364 0.000002715 0.000001291 31 6 0.000001523 0.000002585 0.000001160 32 1 0.000006563 -0.000006726 -0.000001777 33 1 0.000006847 0.000000900 0.000001154 34 1 -0.000001334 -0.000001193 -0.000000630 35 1 -0.000000102 0.000004770 0.000001827 36 1 0.000000133 0.000004864 0.000001882 37 1 0.000000164 0.000001585 0.000000626 38 1 -0.000000777 -0.000001701 -0.000000776 39 1 -0.000004443 -0.000005867 -0.000002804 40 1 -0.000003531 -0.000002538 -0.000001402 41 1 -0.000002279 -0.000002296 -0.000001133 42 1 -0.000000183 0.000001044 0.000000387 43 1 0.000002424 0.000004167 0.000001896 44 1 0.000004143 0.000002346 0.000001425 45 1 0.000003124 0.000000049 0.000000381 46 1 -0.000005074 0.000001776 0.000000066 47 1 -0.000005011 0.000005063 0.000001348 48 1 -0.000004253 0.000003509 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007618 RMS 0.000002803 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 0.000000042 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -6.23D-11 DEPred=-1.22D-11 R= 5.11D+00 Trust test= 5.11D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.88062929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.311428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706997 2 9 0 -1.697903 11.030888 3.033309 3 9 0 2.321187 9.169573 -0.074194 4 8 0 1.177294 8.315298 4.492412 5 7 0 1.079631 11.286693 4.980750 6 7 0 2.365464 11.070330 5.325368 7 7 0 2.158507 13.025114 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577080 4.015020 12.028555 10 6 0 2.968286 12.140119 4.843975 11 6 0 0.977187 12.448410 4.315612 12 6 0 0.046909 10.313818 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262542 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170525 7.374876 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820744 4.525156 11.313042 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270671 10.078580 22 6 0 0.686351 5.659768 10.934054 23 6 0 1.889813 5.153194 10.432538 24 6 0 2.181387 5.264877 9.070368 25 6 0 1.275719 5.875523 8.223209 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627875 0.693662 29 6 0 0.424140 10.533347 0.153396 30 6 0 -0.604218 11.000351 0.960185 31 6 0 -0.697885 10.542417 2.259050 32 1 0 4.028992 12.289465 4.960065 33 1 0 0.037391 12.824336 3.946944 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232257 8.982045 37 1 0 -1.127614 6.672408 10.482502 38 1 0 0.464457 5.577831 11.987986 39 1 0 3.110706 4.872379 8.683961 40 1 0 1.494926 5.956758 7.169172 41 1 0 1.937660 8.464636 2.381738 42 1 0 0.534641 10.864775 -0.868139 43 1 0 -1.328740 11.713583 0.596324 44 1 0 -0.907559 10.831536 5.209473 45 1 0 0.199147 9.921065 6.243318 46 1 0 -0.412139 6.452175 3.721680 47 1 0 -2.178086 6.518171 3.627624 48 1 0 -1.197705 7.387438 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401860 5.619263 3.012839 0.000000 6 N 6.202017 4.665409 5.724518 3.113803 1.348681 7 N 7.487691 4.498642 5.767304 4.819115 2.185702 8 N 2.551100 5.225485 7.390684 2.793616 4.523583 9 N 9.328367 12.568305 13.214507 9.002488 10.430054 10 C 7.364413 5.126620 5.781978 4.237984 2.077032 11 C 6.296988 3.287822 5.641587 4.141729 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752976 3.991131 5.463719 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951771 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458477 12.308099 7.974151 9.425910 20 C 3.975438 7.546970 9.488401 4.770951 6.242648 21 C 4.688189 8.631985 10.857544 6.108081 7.267043 22 C 6.059615 9.846591 11.669316 6.984813 8.201145 23 C 6.749029 10.107797 11.256500 6.766954 8.246101 24 C 6.283988 9.205534 9.944305 5.592043 7.362140 25 C 4.971898 7.896535 8.988362 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833866 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283913 6.172011 6.163934 4.913744 3.115238 33 H 6.208890 2.657523 5.894282 4.682770 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011346 36 H 2.442361 7.132799 10.547814 6.047811 6.851417 37 H 4.410464 8.649395 11.383052 6.625168 7.512178 38 H 6.753030 10.705039 12.721801 8.011584 9.059299 39 H 7.106786 9.642604 9.787466 5.758546 7.680004 40 H 4.915183 7.283290 7.966884 3.581709 5.776665 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269942 2.557587 4.499282 5.745263 5.020525 44 H 3.696814 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706620 2.569228 2.057734 46 H 4.223789 4.805378 5.409620 2.567402 5.213751 47 H 3.538335 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688093 0.000000 9 N 9.807044 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152126 10.863059 0.000000 11 C 2.201369 1.318663 5.760557 11.720537 2.082952 12 C 2.440317 3.587320 3.289167 9.910075 3.468047 13 C 3.198289 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287436 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189132 17 C 6.463534 8.097463 2.300814 7.744381 7.716028 18 C 5.740913 7.617432 1.376349 6.843734 7.045182 19 C 8.882501 11.095713 6.465056 1.159414 9.992911 20 C 6.220559 8.289058 2.455743 5.377781 7.515889 21 C 7.229082 9.254621 3.729607 4.819514 8.482284 22 C 7.971886 10.079863 4.867800 3.501348 9.181026 23 C 7.830831 10.036748 5.070825 2.586422 9.011784 24 C 6.911020 9.155711 4.228668 3.501567 8.108672 25 C 6.047400 8.245423 2.849237 4.820621 7.316363 26 C 3.621264 4.165706 4.409947 11.310339 4.258542 27 C 4.000675 4.543392 5.167414 11.524347 4.469964 28 C 4.962972 4.962432 6.510102 12.848677 5.124525 29 C 5.550349 5.068327 7.178616 13.908594 5.572784 30 C 5.280031 4.722881 6.658384 13.739974 5.398674 31 C 4.366361 4.258658 5.336320 12.503018 4.761859 32 H 2.094531 2.144697 6.883058 10.891933 1.077440 33 H 3.224362 2.147002 6.088921 12.467793 3.140536 34 H 3.497413 5.417405 1.961282 8.143396 4.744694 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351112 8.954529 3.340556 7.705690 8.582016 37 H 7.624915 9.511918 4.075902 5.620154 8.858061 38 H 8.841484 10.899550 5.825721 3.483166 10.018467 39 H 7.088732 9.347384 4.861795 3.484089 8.221059 40 H 5.505095 7.690759 2.492031 5.631990 6.768403 41 H 3.954442 4.918945 4.919412 10.749318 4.542463 42 H 6.461710 5.754151 8.247089 14.916444 6.338563 43 H 6.035294 5.191628 7.413518 14.629792 6.057137 44 H 3.283768 3.899719 3.763642 10.633755 4.107086 45 H 2.618467 4.195365 2.695701 8.930888 3.814511 46 H 5.622655 7.074744 2.924621 9.531933 6.711150 47 H 6.651942 7.841407 3.442837 10.486340 7.718222 48 H 5.879872 6.795544 4.132802 11.228143 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644507 4.772224 3.903889 4.682937 18 C 6.703045 4.263526 4.238386 3.656512 4.326010 19 C 10.730363 8.835950 8.881156 8.881419 9.192110 20 C 7.544427 5.242691 5.249812 4.912712 5.438183 21 C 8.531367 6.310004 6.508868 6.131032 6.725124 22 C 9.485463 7.381151 7.567839 7.321308 7.829408 23 C 9.563986 7.548624 7.585021 7.508313 7.869310 24 C 8.698330 6.686766 6.541378 6.558235 6.809045 25 C 7.652534 5.486599 5.287188 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022741 3.635860 2.525835 3.555049 3.567976 28 C 4.603251 4.771022 3.793505 4.696189 4.572089 29 C 4.614907 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406799 4.702404 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563623 33 H 1.077243 2.824366 3.702394 4.709083 5.898163 34 H 4.704722 2.636492 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584703 5.821966 4.936893 5.688615 37 H 8.707635 6.489534 6.815489 6.306818 7.009122 38 H 10.311792 8.253936 8.534805 8.253647 8.805278 39 H 9.001701 7.130986 6.869983 7.025346 7.144837 40 H 7.110021 4.979866 4.552388 4.566396 4.737571 41 H 4.531316 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037376 43 H 4.437383 5.042180 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426415 7.714704 32 H 7.059223 8.501369 7.732726 10.104686 8.038692 33 H 5.474134 7.182630 7.017625 11.440404 8.010776 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684664 8.601621 13.555063 9.809003 44 H 3.044621 4.662556 4.599612 9.535419 5.744034 45 H 2.631766 3.929840 3.455211 7.854344 4.314547 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526506 4.395801 9.382220 5.560868 48 H 3.427878 5.713617 5.374971 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053869 8.999572 7.885041 6.674443 27 C 8.706645 9.618977 9.369381 8.139039 7.046756 28 C 10.083632 11.000461 10.732927 9.484241 8.412846 29 C 10.820399 11.833981 11.694228 10.505097 9.356408 30 C 10.279634 11.387073 11.407667 10.316507 9.085677 31 C 8.923648 10.050476 10.126490 9.084971 7.825996 32 H 8.965989 9.529673 9.243938 8.345841 7.705016 33 H 8.978217 10.028553 10.214734 9.380384 8.252629 34 H 5.149242 6.027623 5.844139 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267315 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705361 7.418600 6.423741 42 H 11.894959 12.899879 12.734361 11.525821 10.396848 43 H 10.990514 12.148165 12.253525 11.212324 9.951659 44 H 6.707990 7.877725 8.206659 7.445521 6.197690 45 H 5.310510 6.356023 6.568143 5.796686 4.630916 46 H 6.362722 7.338455 7.212624 6.061725 4.842019 47 H 6.749211 7.894667 8.044738 7.085140 5.784562 48 H 7.780695 8.868324 8.852747 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138647 5.137661 5.712890 6.259630 6.255196 33 H 3.393893 4.307494 4.737141 4.448506 3.557992 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326253 9.154249 10.513607 11.135762 10.472800 38 H 10.034498 10.646435 12.028827 12.830287 12.335241 39 H 8.101029 8.172767 9.469652 10.584645 10.536100 40 H 5.845621 6.097649 7.445852 8.444694 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611727 4.716615 5.485251 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717606 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388304 5.246261 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763669 9.348787 8.016694 5.250526 5.199778 37 H 9.098725 9.414840 9.050799 5.696799 6.828834 38 H 10.984096 10.351020 10.832939 7.057635 8.936631 39 H 9.377323 8.350078 9.752856 4.963909 8.038060 40 H 7.067248 7.169715 7.724687 2.690996 5.585011 41 H 3.358322 5.064656 5.006782 3.154351 4.414025 42 H 3.376736 6.943212 5.222275 6.904329 5.947166 43 H 2.129381 6.933914 3.785068 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255558 46 H 4.353277 7.438494 6.391968 2.552896 3.054031 47 H 4.500950 8.579688 6.691638 3.837269 2.508573 48 H 3.199568 7.595274 5.774926 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844793 10.138242 7.348357 5.422637 42 H 10.993722 12.213766 13.900959 11.566656 9.466211 43 H 9.610344 11.099117 13.062655 11.485670 9.182399 44 H 5.522567 6.719494 8.685164 7.983111 5.777180 45 H 4.826458 5.503158 7.206614 6.318476 4.272233 46 H 5.800015 6.802140 8.358511 6.287322 3.970836 47 H 5.429681 6.936615 8.818329 7.499766 5.133105 48 H 6.718207 8.072401 9.857013 7.990513 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436915 6.187925 4.651641 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906401 48 H 3.315799 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495376963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096856004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000015 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000104 0.000005699 0.000002212 2 9 0.000002880 0.000004348 0.000002000 3 9 -0.000002746 -0.000002430 -0.000001288 4 8 -0.000001113 -0.000001329 -0.000000640 5 7 0.000005047 -0.000001098 -0.000000212 6 7 0.000004730 -0.000003733 -0.000000705 7 7 0.000007211 -0.000003162 -0.000000405 8 7 -0.000001498 0.000001291 0.000000293 9 7 -0.000003705 -0.000007437 -0.000003352 10 6 0.000006241 -0.000004962 -0.000001012 11 6 0.000006259 -0.000000706 0.000000634 12 6 0.000003127 0.000000451 0.000000568 13 6 0.000000282 0.000000681 0.000000291 14 6 -0.000001171 0.000003174 0.000001119 15 6 -0.000004050 0.000003438 0.000000856 16 6 -0.000000821 0.000003136 0.000001139 17 6 -0.000000340 0.000004033 0.000001507 18 6 -0.000001041 0.000001744 0.000000509 19 6 -0.000003132 -0.000005930 -0.000002650 20 6 -0.000001619 -0.000000254 -0.000000267 21 6 -0.000000894 -0.000000023 -0.000000127 22 6 -0.000001370 -0.000001894 -0.000000926 23 6 -0.000002688 -0.000003994 -0.000001893 24 6 -0.000003443 -0.000004223 -0.000002009 25 6 -0.000002908 -0.000002363 -0.000001260 26 6 0.000000243 0.000000826 0.000000362 27 6 -0.000001227 -0.000000878 -0.000000528 28 6 -0.000001378 -0.000000788 -0.000000324 29 6 -0.000000050 0.000001039 0.000000339 30 6 0.000001369 0.000002777 0.000001157 31 6 0.000001367 0.000002671 0.000001222 32 1 0.000006649 -0.000006707 -0.000001808 33 1 0.000006895 0.000000875 0.000001205 34 1 -0.000001329 -0.000001177 -0.000000609 35 1 -0.000000136 0.000004775 0.000001831 36 1 0.000000121 0.000004874 0.000001911 37 1 0.000000162 0.000001567 0.000000631 38 1 -0.000000795 -0.000001709 -0.000000731 39 1 -0.000004453 -0.000005842 -0.000002799 40 1 -0.000003518 -0.000002518 -0.000001407 41 1 -0.000002337 -0.000002247 -0.000001183 42 1 -0.000000197 0.000001057 0.000000377 43 1 0.000002425 0.000004165 0.000001911 44 1 0.000004029 0.000002358 0.000001383 45 1 0.000003162 0.000000101 0.000000442 46 1 -0.000005066 0.000001765 0.000000071 47 1 -0.000005020 0.000005048 0.000001338 48 1 -0.000004256 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007437 RMS 0.000002803 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 0.000000045 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= 5.23D-11 DEPred=-1.31D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.24188397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85097 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.487623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103195 6.706986 2 9 0 -1.697887 11.030900 3.033329 3 9 0 2.321177 9.169577 -0.074204 4 8 0 1.177292 8.315273 4.492400 5 7 0 1.079644 11.286679 4.980743 6 7 0 2.365489 11.070305 5.325310 7 7 0 2.158496 13.025117 4.211845 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015056 12.028578 10 6 0 2.968297 12.140104 4.843921 11 6 0 0.977178 12.448415 4.315641 12 6 0 0.046929 10.313800 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374853 8.072303 18 6 0 -0.877214 7.027834 7.795477 19 6 0 2.820744 4.525183 11.313060 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209408 6.270653 10.078578 22 6 0 0.686334 5.659759 10.934057 23 6 0 1.889811 5.153212 10.432550 24 6 0 2.181399 5.264911 9.070385 25 6 0 1.275729 5.875548 8.223220 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424143 10.533365 0.153404 30 6 0 -0.604208 11.000371 0.960201 31 6 0 -0.697875 10.542427 2.259061 32 1 0 4.029007 12.289443 4.959974 33 1 0 0.037370 12.824353 3.947017 34 1 0 0.991751 7.853976 5.328303 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727364 7.232228 8.982033 37 1 0 -1.127644 6.672369 10.482493 38 1 0 0.464429 5.577808 11.987985 39 1 0 3.110730 4.872434 8.683985 40 1 0 1.494948 5.956796 7.169187 41 1 0 1.937653 8.464622 2.381723 42 1 0 0.534643 10.864801 -0.868129 43 1 0 -1.328725 11.713612 0.596348 44 1 0 -0.907541 10.831517 5.209496 45 1 0 0.199182 9.921042 6.243318 46 1 0 -0.412159 6.452168 3.721670 47 1 0 -2.178105 6.518181 3.627616 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784577 0.000000 5 N 5.382632 3.401841 5.619254 3.012851 0.000000 6 N 6.202055 4.665378 5.724463 3.113800 1.348681 7 N 7.487704 4.498610 5.767310 4.819139 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568288 13.214527 9.002491 10.430037 10 C 7.364444 5.126582 5.781933 4.237994 2.077032 11 C 6.296993 3.287802 5.641618 4.141757 1.342568 12 C 3.966857 2.903771 5.893346 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243503 9.474285 4.990796 5.951789 18 C 2.538383 6.275038 8.760631 4.097416 5.467155 19 C 8.171579 11.458461 12.308117 7.974154 9.425895 20 C 3.975438 7.546960 9.488412 4.770956 6.242646 21 C 4.688188 8.631979 10.857559 6.108093 7.267056 22 C 6.059614 9.846582 11.669333 6.984822 8.201151 23 C 6.749029 10.107783 11.256516 6.766957 8.246090 24 C 6.283989 9.205516 9.944318 5.592038 7.362114 25 C 4.971899 7.896520 8.988372 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349642 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833868 2.344126 3.602732 4.781205 4.368306 31 C 5.531246 1.355772 4.055061 3.669369 3.334822 32 H 8.283951 6.171969 6.163863 4.913749 3.115238 33 H 6.208878 2.657521 5.894352 4.682806 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132798 10.547820 6.047820 6.851438 37 H 4.410461 8.649394 11.383069 6.625185 7.512205 38 H 6.753028 10.705031 12.721820 8.011597 9.059312 39 H 7.106788 9.642583 9.787477 5.758534 7.679964 40 H 4.915186 7.283272 7.966890 3.581691 5.776627 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889339 43 H 7.269944 2.557587 4.499282 5.745264 5.020502 44 H 3.696819 2.323812 6.411251 3.345480 2.051439 45 H 3.624994 3.890333 6.706612 2.569224 2.057736 46 H 4.223776 4.805382 5.409630 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688093 0.000000 9 N 9.807054 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863071 0.000000 11 C 2.201369 1.318663 5.760549 11.720514 2.082952 12 C 2.440317 3.587320 3.289153 9.910047 3.468047 13 C 3.198276 4.419700 2.953873 9.960630 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889052 3.133089 10.287458 6.726701 16 C 4.971823 6.463479 1.301537 8.865644 6.189143 17 C 6.463578 8.097477 2.300814 7.744381 7.716064 18 C 5.740942 7.617438 1.376349 6.843735 7.045207 19 C 8.882513 11.095707 6.465057 1.159414 9.992925 20 C 6.220584 8.289062 2.455743 5.377781 7.515912 21 C 7.229129 9.254638 3.729608 4.819514 8.482328 22 C 7.971926 10.079876 4.867801 3.501348 9.181066 23 C 7.830847 10.036746 5.070826 2.586422 9.011802 24 C 6.911011 9.155694 4.228669 3.501567 8.108666 25 C 6.047393 8.245408 2.849237 4.820622 7.316359 26 C 3.621227 4.165704 4.409946 11.310338 4.258512 27 C 4.000630 4.543400 5.167418 11.524356 4.469931 28 C 4.962917 4.962430 6.510107 12.848688 5.124477 29 C 5.550291 5.068308 7.178618 13.908599 5.572726 30 C 5.279978 4.722851 6.658383 13.739970 5.398617 31 C 4.366318 4.258635 5.336317 12.503011 4.761815 32 H 2.094531 2.144697 6.883074 10.891964 1.077440 33 H 3.224363 2.147002 6.088905 12.467755 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063378 5.866715 3.314892 10.914406 6.005885 36 H 7.351163 8.954546 3.340556 7.705689 8.582060 37 H 7.624982 9.511948 4.075903 5.620153 8.858123 38 H 8.841538 10.899570 5.825722 3.483165 10.018519 39 H 7.088701 9.347354 4.861796 3.484090 8.221034 40 H 5.505061 7.690730 2.492032 5.631990 6.768376 41 H 3.954406 4.918966 4.919418 10.749334 4.542445 42 H 6.461649 5.754129 8.247092 14.916450 6.338500 43 H 6.035242 5.191587 7.413516 14.629784 6.057076 44 H 3.283771 3.899714 3.763616 10.633713 4.107086 45 H 2.618479 4.195364 2.695689 8.930851 3.814518 46 H 5.622648 7.074758 2.924633 9.531960 6.711150 47 H 6.651935 7.841406 3.442851 10.486370 7.718216 48 H 5.879849 6.795544 4.132810 11.228164 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054192 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326014 19 C 10.730341 8.835924 8.881150 8.881422 9.192130 20 C 7.544416 5.242677 5.249810 4.912714 5.438194 21 C 8.531364 6.310000 6.508872 6.131034 6.725130 22 C 9.485456 7.381141 7.567840 7.321310 7.829418 23 C 9.563967 7.548600 7.585016 7.508316 7.869328 24 C 8.698302 6.686731 6.541367 6.558238 6.809068 25 C 7.652509 5.486566 5.287177 5.200073 5.508871 26 C 3.289674 2.527683 1.516853 2.516192 3.004265 27 C 4.022770 3.635859 2.525835 3.555050 3.567979 28 C 4.603276 4.771020 3.793505 4.696190 4.572094 29 C 4.614919 5.106161 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702417 4.709089 5.898183 34 H 4.704738 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584714 5.821973 4.936892 5.688608 37 H 8.707643 6.489544 6.815499 6.306820 7.009122 38 H 10.311790 8.253932 8.534809 8.253649 8.805285 39 H 9.001664 7.130942 6.869967 7.025350 7.144866 40 H 7.109988 4.979821 4.552370 4.566399 4.737600 41 H 4.531352 3.894747 2.722406 3.780366 3.654291 42 H 5.438303 6.153163 5.413616 6.115861 6.037383 43 H 4.437372 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714701 32 H 7.059237 8.501417 7.732762 10.104719 8.038729 33 H 5.474124 7.182609 7.017603 11.440367 8.010748 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684663 8.601619 13.555056 9.808999 44 H 3.044607 4.662547 4.599590 9.535379 5.744004 45 H 2.631776 3.929862 3.455210 7.854309 4.314531 46 H 2.745160 4.782389 4.140480 8.473142 5.014409 47 H 2.699092 4.526499 4.395809 9.382248 5.560884 48 H 3.427878 5.713613 5.374976 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618988 9.369389 8.139043 7.046759 28 C 10.083643 11.000472 10.732936 9.484246 8.412850 29 C 10.820405 11.833987 11.694232 10.505098 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923648 10.050474 10.126484 9.084962 7.825987 32 H 8.966053 9.529734 9.243974 8.345848 7.705022 33 H 8.978192 10.028524 10.214700 9.380348 8.252596 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064206 8.377840 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286431 9.087104 8.705374 7.418609 6.423748 42 H 11.894965 12.899886 12.734366 11.525824 10.396850 43 H 10.990513 12.148162 12.253518 11.212316 9.951651 44 H 6.707968 7.877698 8.206621 7.445476 6.197647 45 H 5.310509 6.356011 6.568112 5.796640 4.630873 46 H 6.362730 7.338469 7.212646 6.061755 4.842046 47 H 6.749218 7.894680 8.044763 7.085175 5.784594 48 H 7.780701 8.868334 8.852764 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138608 5.137613 5.712820 6.259550 6.255124 33 H 3.393937 4.307554 4.737206 4.448564 3.558034 34 H 3.181744 3.591567 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113533 37 H 8.326262 9.154263 10.513620 11.135771 10.472804 38 H 10.034504 10.646448 12.028841 12.830295 12.335242 39 H 8.101020 8.172767 9.469655 10.584644 10.536091 40 H 5.845610 6.097646 7.445852 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611734 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717553 0.000000 33 H 2.932058 4.152755 0.000000 34 H 4.416203 5.388317 5.246279 0.000000 35 H 2.804265 7.004576 4.399250 3.488745 0.000000 36 H 7.763671 9.348846 8.016670 5.250536 5.199777 37 H 9.098729 9.414923 9.050780 5.696815 6.828833 38 H 10.984096 10.351096 10.832911 7.057646 8.936629 39 H 9.377310 8.350061 9.752816 4.963896 8.038060 40 H 7.067236 7.169693 7.724652 2.690976 5.585012 41 H 3.358322 5.064622 5.006842 3.154354 4.414025 42 H 3.376736 6.943124 5.222333 6.904331 5.947166 43 H 2.129381 6.933838 3.785095 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533719 2.451191 45 H 4.130997 4.682292 3.705186 2.395449 3.255570 46 H 4.353284 7.438490 6.391995 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508572 48 H 3.199575 7.595247 5.774955 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844811 10.138261 7.348362 5.422637 42 H 10.993724 12.213775 13.900967 11.566657 9.466211 43 H 9.610344 11.099118 13.062653 11.485659 9.182390 44 H 5.522560 6.719483 8.685141 7.983060 5.777131 45 H 4.826484 5.503176 7.206610 6.318418 4.272176 46 H 5.800007 6.802142 8.358521 6.287358 3.970872 47 H 5.429671 6.936612 8.818337 7.499809 5.133147 48 H 6.718201 8.072401 9.857020 7.990540 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436926 6.187934 4.651637 4.331920 47 H 4.720206 6.816438 6.074746 4.766712 4.906409 48 H 3.315796 5.104009 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498521999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100000941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000017 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000124 0.000005708 0.000002223 2 9 0.000002923 0.000004253 0.000002030 3 9 -0.000002771 -0.000002428 -0.000001254 4 8 -0.000001034 -0.000001353 -0.000000659 5 7 0.000004461 -0.000001457 0.000000410 6 7 0.000004489 -0.000003708 -0.000001061 7 7 0.000007663 -0.000003017 -0.000000174 8 7 -0.000001421 0.000001251 0.000000333 9 7 -0.000003579 -0.000007502 -0.000003297 10 6 0.000006246 -0.000004486 -0.000001128 11 6 0.000006635 -0.000001164 0.000000196 12 6 0.000003182 0.000000719 0.000000649 13 6 0.000000223 0.000000869 0.000000374 14 6 -0.000001099 0.000003193 0.000001060 15 6 -0.000004069 0.000003350 0.000000778 16 6 -0.000000987 0.000003220 0.000001094 17 6 -0.000000177 0.000004058 0.000001557 18 6 -0.000001159 0.000001685 0.000000547 19 6 -0.000003314 -0.000005876 -0.000002710 20 6 -0.000001644 -0.000000225 -0.000000316 21 6 -0.000000842 -0.000000039 -0.000000102 22 6 -0.000001392 -0.000001868 -0.000000862 23 6 -0.000002664 -0.000003992 -0.000001834 24 6 -0.000003451 -0.000004226 -0.000002080 25 6 -0.000002934 -0.000002357 -0.000001273 26 6 0.000000062 0.000000884 0.000000340 27 6 -0.000001325 -0.000000845 -0.000000450 28 6 -0.000001342 -0.000000705 -0.000000596 29 6 -0.000000098 0.000001010 0.000000442 30 6 0.000001364 0.000002712 0.000001294 31 6 0.000001528 0.000002584 0.000001153 32 1 0.000006555 -0.000006727 -0.000001776 33 1 0.000006840 0.000000905 0.000001148 34 1 -0.000001336 -0.000001194 -0.000000630 35 1 -0.000000099 0.000004770 0.000001826 36 1 0.000000134 0.000004865 0.000001880 37 1 0.000000163 0.000001585 0.000000625 38 1 -0.000000777 -0.000001700 -0.000000780 39 1 -0.000004444 -0.000005867 -0.000002804 40 1 -0.000003532 -0.000002538 -0.000001403 41 1 -0.000002275 -0.000002299 -0.000001129 42 1 -0.000000183 0.000001043 0.000000389 43 1 0.000002425 0.000004167 0.000001896 44 1 0.000004147 0.000002348 0.000001428 45 1 0.000003121 0.000000046 0.000000378 46 1 -0.000005073 0.000001776 0.000000066 47 1 -0.000005011 0.000005064 0.000001350 48 1 -0.000004253 0.000003509 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007663 RMS 0.000002804 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 0.000000048 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.73D-12 DEPred=-1.49D-11 R= 1.83D-01 Trust test= 1.83D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.63297563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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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 0.000029 0.000004 NO Predicted change in Energy=-1.666990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706997 2 9 0 -1.697904 11.030888 3.033308 3 9 0 2.321187 9.169572 -0.074193 4 8 0 1.177294 8.315299 4.492413 5 7 0 1.079630 11.286694 4.980750 6 7 0 2.365462 11.070331 5.325372 7 7 0 2.158509 13.025113 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015019 12.028553 10 6 0 2.968286 12.140119 4.843979 11 6 0 0.977188 12.448409 4.315610 12 6 0 0.046908 10.313819 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262541 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525154 11.313041 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209390 6.270671 10.078580 22 6 0 0.686351 5.659767 10.934053 23 6 0 1.889813 5.153194 10.432537 24 6 0 2.181387 5.264877 9.070367 25 6 0 1.275719 5.875523 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627874 0.693663 29 6 0 0.424140 10.533345 0.153396 30 6 0 -0.604218 11.000349 0.960184 31 6 0 -0.697886 10.542417 2.259049 32 1 0 4.028991 12.289465 4.960071 33 1 0 0.037393 12.824334 3.946938 34 1 0 0.991750 7.853998 5.328314 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127613 6.672408 10.482502 38 1 0 0.464458 5.577830 11.987985 39 1 0 3.110706 4.872379 8.683960 40 1 0 1.494926 5.956758 7.169172 41 1 0 1.937661 8.464637 2.381739 42 1 0 0.534641 10.864773 -0.868140 43 1 0 -1.328741 11.713581 0.596322 44 1 0 -0.907560 10.831537 5.209472 45 1 0 0.199144 9.921067 6.243318 46 1 0 -0.412138 6.452176 3.721681 47 1 0 -2.178085 6.518171 3.627625 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382611 3.401862 5.619263 3.012838 0.000000 6 N 6.202015 4.665411 5.724522 3.113803 1.348681 7 N 7.487691 4.498645 5.767303 4.819113 2.185703 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214506 9.002488 10.430055 10 C 7.364412 5.126622 5.781981 4.237983 2.077032 11 C 6.296989 3.287823 5.641584 4.141727 1.342568 12 C 3.966838 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752976 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301198 17 C 1.711866 6.243505 9.474279 4.990788 5.951771 18 C 2.538383 6.275045 8.760622 4.097411 5.467150 19 C 8.171579 11.458478 12.308098 7.974151 9.425911 20 C 3.975438 7.546971 9.488400 4.770951 6.242648 21 C 4.688189 8.631987 10.857544 6.108081 7.267044 22 C 6.059616 9.846592 11.669315 6.984812 8.201145 23 C 6.749029 10.107798 11.256499 6.766954 8.246102 24 C 6.283988 9.205534 9.944304 5.592043 7.362141 25 C 4.971898 7.896536 8.988361 4.458815 6.311319 26 C 5.204124 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021577 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929559 30 C 6.833866 2.344125 3.602732 4.781205 4.368328 31 C 5.531242 1.355772 4.055061 3.669369 3.334842 32 H 8.283911 6.172014 6.163939 4.913744 3.115238 33 H 6.208892 2.657523 5.894277 4.682768 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348670 4.011346 36 H 2.442361 7.132799 10.547814 6.047811 6.851417 37 H 4.410464 8.649397 11.383052 6.625168 7.512178 38 H 6.753030 10.705040 12.721801 8.011584 9.059299 39 H 7.106786 9.642605 9.787464 5.758546 7.680004 40 H 4.915183 7.283290 7.966883 3.581709 5.776666 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889359 43 H 7.269942 2.557587 4.499282 5.745263 5.020527 44 H 3.696814 2.323805 6.411244 3.345481 2.051440 45 H 3.624956 3.890329 6.706620 2.569228 2.057734 46 H 4.223789 4.805377 5.409619 2.567402 5.213750 47 H 3.538336 4.576942 6.401315 3.903345 5.931481 48 H 4.648441 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807043 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863057 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289168 9.910077 3.468047 13 C 3.198290 4.419693 2.953877 9.960636 4.224020 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287435 6.726709 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463532 8.097463 2.300814 7.744381 7.716026 18 C 5.740911 7.617432 1.376349 6.843734 7.045180 19 C 8.882500 11.095712 6.465056 1.159414 9.992909 20 C 6.220557 8.289058 2.455743 5.377781 7.515887 21 C 7.229079 9.254621 3.729607 4.819514 8.482282 22 C 7.971883 10.079863 4.867800 3.501348 9.181024 23 C 7.830830 10.036748 5.070825 2.586422 9.011782 24 C 6.911019 9.155710 4.228668 3.501567 8.108670 25 C 6.047399 8.245422 2.849236 4.820621 7.316362 26 C 3.621267 4.165706 4.409947 11.310339 4.258544 27 C 4.000678 4.543391 5.167413 11.524346 4.469966 28 C 4.962976 4.962432 6.510102 12.848676 5.124528 29 C 5.550353 5.068329 7.178615 13.908593 5.572788 30 C 5.280034 4.722883 6.658384 13.739974 5.398678 31 C 4.366364 4.258660 5.336320 12.503019 4.761862 32 H 2.094531 2.144697 6.883057 10.891930 1.077440 33 H 3.224362 2.147002 6.088922 12.467795 3.140536 34 H 3.497413 5.417404 1.961282 8.143396 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351109 8.954529 3.340556 7.705690 8.582014 37 H 7.624913 9.511918 4.075902 5.620154 8.858059 38 H 8.841482 10.899550 5.825721 3.483166 10.018464 39 H 7.088732 9.347383 4.861795 3.484089 8.221058 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954444 4.918943 4.919411 10.749317 4.542464 42 H 6.461714 5.754152 8.247089 14.916443 6.338568 43 H 6.035297 5.191631 7.413519 14.629793 6.057141 44 H 3.283768 3.899719 3.763644 10.633757 4.107086 45 H 2.618467 4.195366 2.695702 8.930890 3.814511 46 H 5.622655 7.074743 2.924620 9.531932 6.711149 47 H 6.651942 7.841407 3.442837 10.486338 7.718223 48 H 5.879874 6.795544 4.132802 11.228142 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644507 4.772223 3.903889 4.682937 18 C 6.703046 4.263526 4.238386 3.656512 4.326009 19 C 10.730364 8.835952 8.881156 8.881419 9.192109 20 C 7.544428 5.242693 5.249812 4.912712 5.438182 21 C 8.531368 6.310005 6.508868 6.131032 6.725123 22 C 9.485465 7.381152 7.567839 7.321308 7.829407 23 C 9.563987 7.548625 7.585021 7.508313 7.869309 24 C 8.698331 6.686767 6.541379 6.558234 6.809043 25 C 7.652534 5.486600 5.287188 5.200070 5.508848 26 C 3.289656 2.527684 1.516853 2.516191 3.004262 27 C 4.022739 3.635860 2.525835 3.555049 3.567976 28 C 4.603249 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702392 4.709082 5.898162 34 H 4.704721 2.636492 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918804 5.584703 5.821966 4.936893 5.688615 37 H 8.707637 6.489535 6.815489 6.306818 7.009122 38 H 10.311794 8.253938 8.534805 8.253647 8.805277 39 H 9.001701 7.130988 6.869983 7.025346 7.144835 40 H 7.110021 4.979867 4.552389 4.566396 4.737570 41 H 4.531314 3.894747 2.722406 3.780364 3.654289 42 H 5.438291 6.153166 5.413616 6.115858 6.037375 43 H 4.437384 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213116 46 H 6.183672 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059222 8.501366 7.732723 10.104683 8.038689 33 H 5.474135 7.182632 7.017627 11.440406 8.010778 34 H 2.470335 4.214151 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971409 9.579858 13.921142 10.586346 43 H 6.474605 8.684664 8.601622 13.555064 9.809004 44 H 3.044622 4.662557 4.599614 9.535422 5.744036 45 H 2.631765 3.929839 3.455212 7.854346 4.314548 46 H 2.745160 4.782395 4.140474 8.473116 5.014394 47 H 2.699091 4.526506 4.395801 9.382219 5.560867 48 H 3.427878 5.713617 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618977 9.369381 8.139038 7.046756 28 C 10.083632 11.000461 10.732926 9.484240 8.412845 29 C 10.820399 11.833980 11.694228 10.505097 9.356408 30 C 10.279634 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126491 9.084971 7.825996 32 H 8.965985 9.529670 9.243935 8.345839 7.705013 33 H 8.978220 10.028556 10.214737 9.380386 8.252631 34 H 5.149242 6.027623 5.844138 4.703376 3.517871 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705360 7.418599 6.423740 42 H 11.894958 12.899879 12.734360 11.525821 10.396847 43 H 10.990515 12.148166 12.253525 11.212324 9.951659 44 H 6.707992 7.877728 8.206661 7.445523 6.197692 45 H 5.310511 6.356024 6.568145 5.796689 4.630918 46 H 6.362721 7.338454 7.212622 6.061724 4.842018 47 H 6.749210 7.894666 8.044736 7.085139 5.784561 48 H 7.780694 8.868324 8.852746 7.736729 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138650 5.137665 5.712894 6.259635 6.255201 33 H 3.393889 4.307490 4.737137 4.448502 3.557989 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326253 9.154249 10.513607 11.135762 10.472800 38 H 10.034498 10.646434 12.028827 12.830287 12.335241 39 H 8.101029 8.172767 9.469651 10.584644 10.536099 40 H 5.845621 6.097648 7.445851 8.444693 8.270172 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237007 4.263444 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360041 3.611726 4.716614 5.485250 5.324344 47 H 3.995951 4.611064 5.522610 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717610 0.000000 33 H 2.932022 4.152755 0.000000 34 H 4.416203 5.388303 5.246260 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763670 9.348784 8.016697 5.250525 5.199778 37 H 9.098726 9.414836 9.050803 5.696798 6.828834 38 H 10.984096 10.351016 10.832943 7.057634 8.936631 39 H 9.377323 8.350076 9.752857 4.963909 8.038060 40 H 7.067248 7.169713 7.724687 2.690996 5.585011 41 H 3.358322 5.064659 5.006778 3.154351 4.414025 42 H 3.376736 6.943218 5.222271 6.904329 5.947166 43 H 2.129381 6.933919 3.785066 6.532442 4.530475 44 H 2.971961 5.153377 2.541293 3.533729 2.451194 45 H 4.130997 4.682282 3.705197 2.395460 3.255557 46 H 4.353276 7.438494 6.391966 2.552896 3.054031 47 H 4.500950 8.579688 6.691637 3.837268 2.508573 48 H 3.199568 7.595276 5.774924 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138241 7.348356 5.422636 42 H 10.993722 12.213766 13.900959 11.566655 9.466210 43 H 9.610345 11.099118 13.062656 11.485670 9.182399 44 H 5.522568 6.719496 8.685167 7.983114 5.777182 45 H 4.826457 5.503158 7.206615 6.318479 4.272235 46 H 5.800015 6.802140 8.358510 6.287321 3.970834 47 H 5.429681 6.936615 8.818327 7.499764 5.133103 48 H 6.718207 8.072401 9.857012 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371498 6.436914 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766718 4.906401 48 H 3.315799 5.104000 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495052703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096531753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000019 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000102 0.000005700 0.000002208 2 9 0.000002881 0.000004354 0.000001996 3 9 -0.000002742 -0.000002432 -0.000001294 4 8 -0.000001123 -0.000001326 -0.000000635 5 7 0.000005084 -0.000001066 -0.000000250 6 7 0.000004750 -0.000003745 -0.000000689 7 7 0.000007171 -0.000003170 -0.000000414 8 7 -0.000001506 0.000001288 0.000000296 9 7 -0.000003712 -0.000007433 -0.000003355 10 6 0.000006244 -0.000004993 -0.000001002 11 6 0.000006233 -0.000000677 0.000000653 12 6 0.000003118 0.000000431 0.000000563 13 6 0.000000298 0.000000676 0.000000284 14 6 -0.000001178 0.000003171 0.000001126 15 6 -0.000004049 0.000003443 0.000000862 16 6 -0.000000815 0.000003131 0.000001141 17 6 -0.000000344 0.000004029 0.000001501 18 6 -0.000001032 0.000001750 0.000000510 19 6 -0.000003116 -0.000005938 -0.000002641 20 6 -0.000001619 -0.000000253 -0.000000263 21 6 -0.000000895 -0.000000023 -0.000000131 22 6 -0.000001375 -0.000001891 -0.000000930 23 6 -0.000002693 -0.000003992 -0.000001897 24 6 -0.000003444 -0.000004222 -0.000002014 25 6 -0.000002907 -0.000002365 -0.000001259 26 6 0.000000250 0.000000830 0.000000358 27 6 -0.000001224 -0.000000879 -0.000000529 28 6 -0.000001381 -0.000000794 -0.000000303 29 6 -0.000000048 0.000001043 0.000000329 30 6 0.000001369 0.000002779 0.000001154 31 6 0.000001361 0.000002672 0.000001230 32 1 0.000006656 -0.000006705 -0.000001810 33 1 0.000006902 0.000000870 0.000001210 34 1 -0.000001326 -0.000001176 -0.000000608 35 1 -0.000000140 0.000004775 0.000001832 36 1 0.000000120 0.000004874 0.000001913 37 1 0.000000163 0.000001567 0.000000632 38 1 -0.000000795 -0.000001709 -0.000000727 39 1 -0.000004453 -0.000005842 -0.000002799 40 1 -0.000003517 -0.000002518 -0.000001406 41 1 -0.000002341 -0.000002243 -0.000001187 42 1 -0.000000198 0.000001058 0.000000376 43 1 0.000002424 0.000004166 0.000001911 44 1 0.000004023 0.000002357 0.000001379 45 1 0.000003165 0.000000105 0.000000445 46 1 -0.000005067 0.000001765 0.000000071 47 1 -0.000005020 0.000005047 0.000001337 48 1 -0.000004256 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000051 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= 2.05D-11 DEPred=-1.67D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.15180060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000031 0.000004 NO Predicted change in Energy=-1.919977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103193 6.706985 2 9 0 -1.697886 11.030901 3.033330 3 9 0 2.321176 9.169577 -0.074205 4 8 0 1.177292 8.315271 4.492398 5 7 0 1.079645 11.286678 4.980743 6 7 0 2.365491 11.070303 5.325305 7 7 0 2.158494 13.025118 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577080 4.015058 12.028580 10 6 0 2.968297 12.140103 4.843916 11 6 0 0.977176 12.448415 4.315644 12 6 0 0.046931 10.313798 5.240877 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170536 7.374852 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820743 4.525185 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209409 6.270652 10.078578 22 6 0 0.686333 5.659759 10.934057 23 6 0 1.889811 5.153213 10.432551 24 6 0 2.181399 5.264913 9.070386 25 6 0 1.275729 5.875549 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627881 0.693660 29 6 0 0.424143 10.533366 0.153405 30 6 0 -0.604208 11.000372 0.960202 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029007 12.289442 4.959967 33 1 0 0.037367 12.824355 3.947024 34 1 0 0.991751 7.853974 5.328302 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727364 7.232226 8.982032 37 1 0 -1.127645 6.672368 10.482492 38 1 0 0.464428 5.577808 11.987985 39 1 0 3.110731 4.872436 8.683987 40 1 0 1.494949 5.956797 7.169188 41 1 0 1.937652 8.464621 2.381722 42 1 0 0.534644 10.864803 -0.868128 43 1 0 -1.328724 11.713615 0.596350 44 1 0 -0.907539 10.831515 5.209497 45 1 0 0.199185 9.921040 6.243318 46 1 0 -0.412160 6.452167 3.721669 47 1 0 -2.178106 6.518182 3.627615 48 1 0 -1.197717 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401839 5.619253 3.012852 0.000000 6 N 6.202058 4.665375 5.724458 3.113800 1.348681 7 N 7.487704 4.498607 5.767311 4.819142 2.185702 8 N 2.551100 5.225476 7.390691 2.793617 4.523579 9 N 9.328367 12.568286 13.214529 9.002491 10.430036 10 C 7.364446 5.126579 5.781929 4.237995 2.077032 11 C 6.296992 3.287800 5.641621 4.141760 1.342568 12 C 3.966858 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752962 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474286 4.990797 5.951789 18 C 2.538383 6.275037 8.760631 4.097416 5.467156 19 C 8.171579 11.458460 12.308119 7.974154 9.425894 20 C 3.975438 7.546959 9.488413 4.770956 6.242646 21 C 4.688188 8.631977 10.857560 6.108093 7.267056 22 C 6.059614 9.846580 11.669334 6.984823 8.201150 23 C 6.749029 10.107781 11.256517 6.766957 8.246089 24 C 6.283989 9.205515 9.944319 5.592038 7.362113 25 C 4.971899 7.896519 8.988374 4.458808 6.311295 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929539 30 C 6.833868 2.344126 3.602732 4.781205 4.368304 31 C 5.531246 1.355772 4.055061 3.669369 3.334820 32 H 8.283954 6.171965 6.163856 4.913750 3.115238 33 H 6.208876 2.657521 5.894358 4.682809 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851439 37 H 4.410461 8.649393 11.383070 6.625186 7.512206 38 H 6.753028 10.705030 12.721822 8.011598 9.059312 39 H 7.106788 9.642582 9.787478 5.758533 7.679963 40 H 4.915186 7.283271 7.966891 3.581691 5.776626 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889337 43 H 7.269944 2.557587 4.499282 5.745264 5.020500 44 H 3.696818 2.323813 6.411252 3.345480 2.051439 45 H 3.624997 3.890333 6.706612 2.569223 2.057736 46 H 4.223775 4.805382 5.409631 2.567399 5.213756 47 H 3.538315 4.576944 6.401321 3.903342 5.931480 48 H 4.648430 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863073 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289152 9.910045 3.468047 13 C 3.198275 4.419700 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691010 6.889053 3.133090 10.287460 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463581 8.097477 2.300814 7.744381 7.716067 18 C 5.740945 7.617439 1.376349 6.843735 7.045209 19 C 8.882514 11.095707 6.465057 1.159414 9.992927 20 C 6.220586 8.289062 2.455744 5.377781 7.515915 21 C 7.229132 9.254638 3.729608 4.819514 8.482331 22 C 7.971929 10.079876 4.867801 3.501348 9.181069 23 C 7.830849 10.036746 5.070826 2.586422 9.011804 24 C 6.911011 9.155694 4.228669 3.501567 8.108668 25 C 6.047394 8.245408 2.849237 4.820622 7.316360 26 C 3.621224 4.165704 4.409946 11.310338 4.258510 27 C 4.000626 4.543401 5.167418 11.524357 4.469929 28 C 4.962912 4.962430 6.510107 12.848689 5.124473 29 C 5.550286 5.068307 7.178618 13.908599 5.572721 30 C 5.279973 4.722848 6.658383 13.739970 5.398612 31 C 4.366314 4.258633 5.336317 12.503010 4.761811 32 H 2.094531 2.144697 6.883076 10.891968 1.077440 33 H 3.224363 2.147002 6.088903 12.467751 3.140536 34 H 3.497419 5.417425 1.961285 8.143398 4.744709 35 H 5.063377 5.866714 3.314892 10.914406 6.005884 36 H 7.351167 8.954546 3.340556 7.705689 8.582063 37 H 7.624986 9.511948 4.075903 5.620153 8.858126 38 H 8.841541 10.899571 5.825722 3.483165 10.018522 39 H 7.088701 9.347354 4.861796 3.484090 8.221034 40 H 5.505060 7.690730 2.492032 5.631990 6.768376 41 H 3.954402 4.918968 4.919419 10.749335 4.542443 42 H 6.461644 5.754127 8.247092 14.916451 6.338494 43 H 6.035237 5.191583 7.413516 14.629784 6.057071 44 H 3.283771 3.899714 3.763614 10.633710 4.107086 45 H 2.618480 4.195364 2.695688 8.930848 3.814518 46 H 5.622648 7.074759 2.924633 9.531962 6.711150 47 H 6.651934 7.841406 3.442853 10.486373 7.718215 48 H 5.879847 6.795544 4.132810 11.228165 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326015 19 C 10.730339 8.835921 8.881150 8.881423 9.192132 20 C 7.544415 5.242675 5.249809 4.912714 5.438195 21 C 8.531363 6.309999 6.508872 6.131034 6.725130 22 C 9.485454 7.381139 7.567840 7.321310 7.829419 23 C 9.563966 7.548598 7.585016 7.508316 7.869329 24 C 8.698301 6.686729 6.541367 6.558238 6.809070 25 C 7.652508 5.486564 5.287176 5.200073 5.508873 26 C 3.289675 2.527683 1.516853 2.516192 3.004265 27 C 4.022773 3.635859 2.525835 3.555051 3.567980 28 C 4.603278 4.771020 3.793505 4.696191 4.572095 29 C 4.614920 5.106160 4.334264 5.072575 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635838 7.563610 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704740 2.636487 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918802 5.584715 5.821973 4.936892 5.688608 37 H 8.707641 6.489543 6.815499 6.306820 7.009122 38 H 10.311788 8.253931 8.534809 8.253649 8.805286 39 H 9.001663 7.130939 6.869966 7.025350 7.144868 40 H 7.109987 4.979819 4.552369 4.566400 4.737602 41 H 4.531355 3.894747 2.722407 3.780366 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037384 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183693 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910536 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714700 32 H 7.059238 8.501421 7.732765 10.104722 8.038733 33 H 5.474123 7.182607 7.017601 11.440364 8.010746 34 H 2.470340 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268698 9.801420 6.920523 42 H 7.580117 9.971412 9.579861 13.921149 10.586351 43 H 6.474605 8.684663 8.601619 13.555055 9.808999 44 H 3.044606 4.662545 4.599588 9.535376 5.744001 45 H 2.631777 3.929864 3.455210 7.854306 4.314529 46 H 2.745160 4.782388 4.140480 8.473144 5.014410 47 H 2.699092 4.526498 4.395809 9.382251 5.560885 48 H 3.427878 5.713613 5.374976 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999571 7.885036 6.674438 27 C 8.706656 9.618989 9.369390 8.139043 7.046759 28 C 10.083643 11.000473 10.732937 9.484247 8.412851 29 C 10.820405 11.833987 11.694233 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085672 31 C 8.923648 10.050474 10.126484 9.084961 7.825987 32 H 8.966057 9.529739 9.243977 8.345850 7.705024 33 H 8.978188 10.028521 10.214697 9.380345 8.252594 34 H 5.149254 6.027632 5.844141 4.703371 3.517864 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286432 9.087105 8.705375 7.418610 6.423749 42 H 11.894966 12.899887 12.734367 11.525825 10.396851 43 H 10.990512 12.148161 12.253518 11.212315 9.951651 44 H 6.707965 7.877695 8.206618 7.445473 6.197644 45 H 5.310507 6.356009 6.568109 5.796637 4.630870 46 H 6.362731 7.338470 7.212648 6.061757 4.842048 47 H 6.749219 7.894682 8.044765 7.085177 5.784596 48 H 7.780701 8.868335 8.852765 7.736753 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138605 5.137609 5.712814 6.259543 6.255118 33 H 3.393941 4.307560 4.737212 4.448569 3.558038 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154263 10.513621 11.135771 10.472804 38 H 10.034504 10.646449 12.028841 12.830295 12.335242 39 H 8.101019 8.172768 9.469656 10.584645 10.536091 40 H 5.845610 6.097647 7.445853 8.444692 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611067 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717548 0.000000 33 H 2.932061 4.152755 0.000000 34 H 4.416203 5.388318 5.246280 0.000000 35 H 2.804265 7.004575 4.399249 3.488746 0.000000 36 H 7.763671 9.348850 8.016667 5.250536 5.199776 37 H 9.098729 9.414928 9.050776 5.696816 6.828832 38 H 10.984095 10.351102 10.832907 7.057647 8.936629 39 H 9.377310 8.350062 9.752814 4.963896 8.038060 40 H 7.067236 7.169694 7.724651 2.690976 5.585012 41 H 3.358322 5.064619 5.006848 3.154354 4.414025 42 H 3.376736 6.943116 5.222338 6.904331 5.947166 43 H 2.129381 6.933831 3.785098 6.532442 4.530476 44 H 2.971969 5.153378 2.541279 3.533718 2.451191 45 H 4.130997 4.682293 3.705185 2.395449 3.255571 46 H 4.353285 7.438490 6.391998 2.552900 3.054031 47 H 4.500953 8.579678 6.691649 3.837274 2.508571 48 H 3.199575 7.595244 5.774958 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844812 10.138263 7.348363 5.422638 42 H 10.993724 12.213775 13.900968 11.566658 9.466212 43 H 9.610343 11.099118 13.062652 11.485659 9.182390 44 H 5.522559 6.719481 8.685138 7.983056 5.777128 45 H 4.826485 5.503175 7.206609 6.318414 4.272172 46 H 5.800007 6.802142 8.358522 6.287361 3.970874 47 H 5.429671 6.936612 8.818338 7.499811 5.133150 48 H 6.718201 8.072402 9.857021 7.990542 5.625147 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436928 6.187935 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906410 48 H 3.315796 5.104010 4.705297 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498923007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100401939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000126 0.000005707 0.000002228 2 9 0.000002923 0.000004246 0.000002035 3 9 -0.000002775 -0.000002427 -0.000001249 4 8 -0.000001023 -0.000001356 -0.000000665 5 7 0.000004422 -0.000001489 0.000000450 6 7 0.000004468 -0.000003698 -0.000001077 7 7 0.000007705 -0.000003010 -0.000000163 8 7 -0.000001412 0.000001255 0.000000329 9 7 -0.000003570 -0.000007507 -0.000003293 10 6 0.000006244 -0.000004450 -0.000001140 11 6 0.000006659 -0.000001197 0.000000174 12 6 0.000003190 0.000000741 0.000000654 13 6 0.000000206 0.000000876 0.000000383 14 6 -0.000001092 0.000003195 0.000001053 15 6 -0.000004070 0.000003344 0.000000771 16 6 -0.000000994 0.000003226 0.000001092 17 6 -0.000000173 0.000004064 0.000001563 18 6 -0.000001169 0.000001679 0.000000548 19 6 -0.000003334 -0.000005866 -0.000002721 20 6 -0.000001643 -0.000000226 -0.000000320 21 6 -0.000000840 -0.000000040 -0.000000097 22 6 -0.000001387 -0.000001871 -0.000000858 23 6 -0.000002658 -0.000003995 -0.000001828 24 6 -0.000003450 -0.000004227 -0.000002075 25 6 -0.000002936 -0.000002355 -0.000001275 26 6 0.000000055 0.000000881 0.000000343 27 6 -0.000001330 -0.000000843 -0.000000447 28 6 -0.000001339 -0.000000698 -0.000000618 29 6 -0.000000100 0.000001004 0.000000451 30 6 0.000001363 0.000002710 0.000001299 31 6 0.000001535 0.000002582 0.000001146 32 1 0.000006547 -0.000006730 -0.000001773 33 1 0.000006834 0.000000910 0.000001143 34 1 -0.000001339 -0.000001195 -0.000000630 35 1 -0.000000094 0.000004770 0.000001825 36 1 0.000000134 0.000004864 0.000001877 37 1 0.000000163 0.000001585 0.000000624 38 1 -0.000000776 -0.000001700 -0.000000784 39 1 -0.000004444 -0.000005868 -0.000002804 40 1 -0.000003533 -0.000002539 -0.000001404 41 1 -0.000002270 -0.000002304 -0.000001125 42 1 -0.000000182 0.000001042 0.000000390 43 1 0.000002425 0.000004166 0.000001895 44 1 0.000004155 0.000002349 0.000001432 45 1 0.000003117 0.000000041 0.000000373 46 1 -0.000005072 0.000001777 0.000000066 47 1 -0.000005010 0.000005066 0.000001351 48 1 -0.000004252 0.000003510 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007705 RMS 0.000002804 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 0.000000055 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= -1.96D-11 DEPred=-1.92D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.74085903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93426 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79725 -0.00000 0.00000 -0.00004 -0.00004 2.79721 D16 0.75028 -0.00000 0.00000 -0.00004 -0.00004 0.75024 D17 1.70803 -0.00000 0.00000 -0.00004 -0.00004 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00004 -0.00004 -0.43060 D19 -2.47753 -0.00000 0.00000 -0.00004 -0.00004 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 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0.00000 -0.00588 D83 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D84 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 -0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 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3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000033 0.000004 NO Predicted change in Energy=-2.197329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103221 6.706998 2 9 0 -1.697905 11.030887 3.033307 3 9 0 2.321188 9.169571 -0.074193 4 8 0 1.177294 8.315301 4.492414 5 7 0 1.079630 11.286695 4.980751 6 7 0 2.365460 11.070333 5.325377 7 7 0 2.158510 13.025112 4.211845 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015016 12.028551 10 6 0 2.968286 12.140120 4.843983 11 6 0 0.977190 12.448409 4.315607 12 6 0 0.046906 10.313821 5.240871 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262541 7.089612 3.487110 16 6 0 -1.427919 7.895404 5.824344 17 6 0 -2.170523 7.374878 8.072314 18 6 0 -0.877208 7.027844 7.795481 19 6 0 2.820744 4.525152 11.313039 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209389 6.270671 10.078580 22 6 0 0.686352 5.659767 10.934053 23 6 0 1.889813 5.153192 10.432536 24 6 0 2.181387 5.264876 9.070366 25 6 0 1.275718 5.875522 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995046 28 6 0 1.317745 9.627873 0.693663 29 6 0 0.424140 10.533343 0.153395 30 6 0 -0.604219 11.000347 0.960183 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028990 12.289466 4.960079 33 1 0 0.037396 12.824333 3.946932 34 1 0 0.991749 7.854000 5.328315 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727348 7.232260 8.982047 37 1 0 -1.127612 6.672409 10.482503 38 1 0 0.464459 5.577829 11.987985 39 1 0 3.110706 4.872377 8.683958 40 1 0 1.494925 5.956758 7.169171 41 1 0 1.937661 8.464638 2.381741 42 1 0 0.534641 10.864770 -0.868141 43 1 0 -1.328742 11.713578 0.596320 44 1 0 -0.907561 10.831539 5.209470 45 1 0 0.199141 9.921069 6.243318 46 1 0 -0.412137 6.452177 3.721682 47 1 0 -2.178084 6.518170 3.627626 48 1 0 -1.197705 7.387438 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382609 3.401864 5.619264 3.012837 0.000000 6 N 6.202012 4.665414 5.724527 3.113803 1.348681 7 N 7.487691 4.498648 5.767302 4.819110 2.185703 8 N 2.551100 5.225486 7.390682 2.793616 4.523583 9 N 9.328367 12.568307 13.214504 9.002488 10.430056 10 C 7.364410 5.126626 5.781985 4.237982 2.077032 11 C 6.296989 3.287825 5.641581 4.141724 1.342568 12 C 3.966837 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301197 17 C 1.711866 6.243506 9.474279 4.990787 5.951770 18 C 2.538383 6.275046 8.760621 4.097410 5.467150 19 C 8.171579 11.458479 12.308096 7.974151 9.425912 20 C 3.975438 7.546972 9.488399 4.770951 6.242648 21 C 4.688189 8.631988 10.857543 6.108081 7.267044 22 C 6.059616 9.846594 11.669314 6.984812 8.201146 23 C 6.749029 10.107799 11.256497 6.766953 8.246103 24 C 6.283988 9.205536 9.944302 5.592043 7.362142 25 C 4.971898 7.896537 8.988360 4.458814 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929560 30 C 6.833866 2.344125 3.602732 4.781205 4.368330 31 C 5.531242 1.355772 4.055061 3.669369 3.334843 32 H 8.283909 6.172018 6.163945 4.913743 3.115238 33 H 6.208894 2.657524 5.894270 4.682765 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090117 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851416 37 H 4.410464 8.649398 11.383051 6.625167 7.512178 38 H 6.753030 10.705042 12.721799 8.011583 9.059300 39 H 7.106786 9.642606 9.787463 5.758546 7.680006 40 H 4.915182 7.283291 7.966881 3.581709 5.776667 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764898 4.498128 2.587625 5.970624 5.889361 43 H 7.269942 2.557587 4.499282 5.745263 5.020529 44 H 3.696815 2.323805 6.411244 3.345481 2.051440 45 H 3.624954 3.890328 6.706621 2.569228 2.057734 46 H 4.223790 4.805377 5.409617 2.567402 5.213750 47 H 3.538337 4.576942 6.401315 3.903345 5.931481 48 H 4.648442 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807042 12.012288 7.606811 0.000000 10 C 1.318932 1.355930 6.152124 10.863055 0.000000 11 C 2.201369 1.318663 5.760558 11.720540 2.082952 12 C 2.440317 3.587320 3.289169 9.910079 3.468047 13 C 3.198291 4.419693 2.953877 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691024 6.889049 3.133078 10.287434 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463529 8.097463 2.300814 7.744381 7.716023 18 C 5.740909 7.617431 1.376349 6.843734 7.045178 19 C 8.882498 11.095712 6.465056 1.159414 9.992907 20 C 6.220554 8.289058 2.455743 5.377781 7.515885 21 C 7.229076 9.254621 3.729607 4.819514 8.482279 22 C 7.971881 10.079863 4.867800 3.501348 9.181021 23 C 7.830828 10.036748 5.070825 2.586422 9.011780 24 C 6.911018 9.155710 4.228668 3.501566 8.108669 25 C 6.047398 8.245422 2.849236 4.820621 7.316360 26 C 3.621270 4.165707 4.409947 11.310339 4.258546 27 C 4.000683 4.543390 5.167413 11.524345 4.469969 28 C 4.962981 4.962432 6.510101 12.848675 5.124532 29 C 5.550359 5.068330 7.178615 13.908593 5.572794 30 C 5.280039 4.722886 6.658384 13.739974 5.398683 31 C 4.366368 4.258662 5.336321 12.503019 4.761866 32 H 2.094531 2.144697 6.883055 10.891926 1.077440 33 H 3.224362 2.147002 6.088923 12.467799 3.140536 34 H 3.497412 5.417402 1.961282 8.143396 4.744692 35 H 5.063387 5.866729 3.314893 10.914407 6.005899 36 H 7.351105 8.954529 3.340556 7.705690 8.582011 37 H 7.624909 9.511918 4.075902 5.620154 8.858056 38 H 8.841479 10.899550 5.825721 3.483166 10.018462 39 H 7.088732 9.347383 4.861795 3.484089 8.221057 40 H 5.505094 7.690758 2.492031 5.631990 6.768402 41 H 3.954448 4.918941 4.919411 10.749315 4.542466 42 H 6.461720 5.754154 8.247089 14.916442 6.338573 43 H 6.035302 5.191635 7.413519 14.629793 6.057147 44 H 3.283768 3.899720 3.763647 10.633761 4.107086 45 H 2.618465 4.195366 2.695703 8.930894 3.814510 46 H 5.622656 7.074742 2.924620 9.531930 6.711149 47 H 6.651943 7.841407 3.442836 10.486336 7.718223 48 H 5.879876 6.795544 4.132801 11.228140 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644507 4.772223 3.903889 4.682937 18 C 6.703047 4.263527 4.238387 3.656512 4.326009 19 C 10.730366 8.835954 8.881157 8.881419 9.192108 20 C 7.544430 5.242694 5.249812 4.912712 5.438181 21 C 8.531370 6.310006 6.508869 6.131032 6.725122 22 C 9.485467 7.381154 7.567839 7.321308 7.829406 23 C 9.563989 7.548627 7.585022 7.508312 7.869307 24 C 8.698332 6.686770 6.541379 6.558234 6.809042 25 C 7.652535 5.486602 5.287188 5.200070 5.508847 26 C 3.289654 2.527684 1.516853 2.516191 3.004261 27 C 4.022737 3.635860 2.525835 3.555049 3.567975 28 C 4.603246 4.771023 3.793505 4.696189 4.572088 29 C 4.614905 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118973 6.635845 7.563625 33 H 1.077243 2.824365 3.702390 4.709082 5.898160 34 H 4.704719 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918805 5.584703 5.821966 4.936893 5.688615 37 H 8.707638 6.489536 6.815489 6.306818 7.009121 38 H 10.311796 8.253939 8.534805 8.253647 8.805276 39 H 9.001702 7.130991 6.869984 7.025346 7.144834 40 H 7.110022 4.979869 4.552389 4.566395 4.737568 41 H 4.531310 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846462 4.213115 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363072 28 C 6.071574 8.466906 7.874883 11.877202 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047107 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059221 8.501362 7.732720 10.104679 8.038686 33 H 5.474136 7.182635 7.017629 11.440409 8.010781 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825386 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102632 6.268688 9.801402 6.920510 42 H 7.580114 9.971409 9.579857 13.921142 10.586345 43 H 6.474606 8.684664 8.601622 13.555064 9.809004 44 H 3.044623 4.662559 4.599617 9.535426 5.744039 45 H 2.631764 3.929838 3.455212 7.854349 4.314550 46 H 2.745160 4.782395 4.140474 8.473114 5.014393 47 H 2.699091 4.526506 4.395800 9.382216 5.560866 48 H 3.427878 5.713617 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999572 7.885041 6.674443 27 C 8.706644 9.618976 9.369380 8.139038 7.046755 28 C 10.083631 11.000460 10.732925 9.484239 8.412844 29 C 10.820399 11.833980 11.694227 10.505096 9.356407 30 C 10.279635 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126491 9.084972 7.825996 32 H 8.965981 9.529665 9.243932 8.345836 7.705011 33 H 8.978224 10.028560 10.214740 9.380388 8.252633 34 H 5.149241 6.027622 5.844138 4.703376 3.517871 35 H 6.802476 8.064208 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289053 4.294312 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286414 9.087085 8.705358 7.418598 6.423739 42 H 11.894958 12.899879 12.734360 11.525820 10.396846 43 H 10.990516 12.148167 12.253526 11.212325 9.951659 44 H 6.707995 7.877731 8.206665 7.445527 6.197696 45 H 5.310512 6.356026 6.568148 5.796692 4.630921 46 H 6.362720 7.338453 7.212621 6.061722 4.842016 47 H 6.749209 7.894665 8.044734 7.085136 5.784559 48 H 7.780694 8.868323 8.852745 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138653 5.137669 5.712901 6.259642 6.255208 33 H 3.393885 4.307484 4.737131 4.448497 3.557985 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038915 36 H 7.234989 8.256589 9.528854 9.938517 9.113532 37 H 8.326253 9.154248 10.513607 11.135763 10.472801 38 H 10.034498 10.646434 12.028826 12.830287 12.335242 39 H 8.101029 8.172766 9.469650 10.584644 10.536099 40 H 5.845621 6.097648 7.445850 8.444692 8.270171 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485248 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795287 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717615 0.000000 33 H 2.932019 4.152755 0.000000 34 H 4.416203 5.388302 5.246258 0.000000 35 H 2.804265 7.004592 4.399255 3.488744 0.000000 36 H 7.763670 9.348780 8.016700 5.250524 5.199778 37 H 9.098727 9.414831 9.050807 5.696797 6.828835 38 H 10.984097 10.351011 10.832947 7.057634 8.936632 39 H 9.377323 8.350074 9.752859 4.963909 8.038059 40 H 7.067248 7.169712 7.724688 2.690997 5.585010 41 H 3.358322 5.064662 5.006772 3.154350 4.414026 42 H 3.376736 6.943226 5.222266 6.904329 5.947166 43 H 2.129381 6.933926 3.785063 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451194 45 H 4.130997 4.682281 3.705198 2.395461 3.255556 46 H 4.353276 7.438494 6.391963 2.552896 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199567 7.595278 5.774921 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844791 10.138240 7.348355 5.422635 42 H 10.993722 12.213766 13.900958 11.566654 9.466209 43 H 9.610345 11.099119 13.062657 11.485670 9.182398 44 H 5.522570 6.719499 8.685170 7.983117 5.777185 45 H 4.826456 5.503159 7.206617 6.318483 4.272239 46 H 5.800015 6.802140 8.358509 6.287319 3.970832 47 H 5.429682 6.936614 8.818326 7.499762 5.133101 48 H 6.718207 8.072401 9.857012 7.990510 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436913 6.187923 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705284 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494652042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096131102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000023 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2528 469. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000100 0.000005701 0.000002203 2 9 0.000002880 0.000004361 0.000001991 3 9 -0.000002737 -0.000002433 -0.000001300 4 8 -0.000001134 -0.000001322 -0.000000629 5 7 0.000005129 -0.000001032 -0.000000294 6 7 0.000004771 -0.000003755 -0.000000671 7 7 0.000007128 -0.000003178 -0.000000427 8 7 -0.000001517 0.000001285 0.000000299 9 7 -0.000003722 -0.000007428 -0.000003359 10 6 0.000006245 -0.000005031 -0.000000989 11 6 0.000006207 -0.000000642 0.000000682 12 6 0.000003110 0.000000407 0.000000557 13 6 0.000000315 0.000000668 0.000000274 14 6 -0.000001186 0.000003169 0.000001134 15 6 -0.000004047 0.000003450 0.000000870 16 6 -0.000000806 0.000003124 0.000001143 17 6 -0.000000350 0.000004023 0.000001494 18 6 -0.000001021 0.000001756 0.000000510 19 6 -0.000003098 -0.000005946 -0.000002633 20 6 -0.000001619 -0.000000252 -0.000000258 21 6 -0.000000896 -0.000000022 -0.000000136 22 6 -0.000001377 -0.000001889 -0.000000936 23 6 -0.000002699 -0.000003989 -0.000001902 24 6 -0.000003445 -0.000004222 -0.000002015 25 6 -0.000002903 -0.000002367 -0.000001257 26 6 0.000000258 0.000000833 0.000000355 27 6 -0.000001218 -0.000000881 -0.000000531 28 6 -0.000001385 -0.000000801 -0.000000278 29 6 -0.000000046 0.000001049 0.000000318 30 6 0.000001370 0.000002782 0.000001148 31 6 0.000001353 0.000002674 0.000001237 32 1 0.000006665 -0.000006702 -0.000001813 33 1 0.000006908 0.000000864 0.000001216 34 1 -0.000001323 -0.000001175 -0.000000608 35 1 -0.000000144 0.000004775 0.000001832 36 1 0.000000120 0.000004875 0.000001917 37 1 0.000000163 0.000001567 0.000000633 38 1 -0.000000796 -0.000001709 -0.000000723 39 1 -0.000004453 -0.000005841 -0.000002800 40 1 -0.000003516 -0.000002517 -0.000001406 41 1 -0.000002346 -0.000002238 -0.000001193 42 1 -0.000000199 0.000001059 0.000000375 43 1 0.000002423 0.000004166 0.000001912 44 1 0.000004014 0.000002355 0.000001374 45 1 0.000003169 0.000000111 0.000000450 46 1 -0.000005068 0.000001764 0.000000071 47 1 -0.000005020 0.000005045 0.000001336 48 1 -0.000004257 0.000003510 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002803 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 0.000000059 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= -1.55D-11 DEPred=-2.20D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.48583833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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=-2.559495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706984 2 9 0 -1.697884 11.030901 3.033332 3 9 0 2.321176 9.169578 -0.074206 4 8 0 1.177292 8.315268 4.492397 5 7 0 1.079646 11.286677 4.980742 6 7 0 2.365493 11.070300 5.325298 7 7 0 2.158492 13.025119 4.211845 8 7 0 -0.480523 7.326302 6.511776 9 7 0 3.577079 4.015061 12.028583 10 6 0 2.968297 12.140102 4.843911 11 6 0 0.977175 12.448416 4.315647 12 6 0 0.046933 10.313796 5.240878 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258147 8.319282 4.395899 15 6 0 -1.262557 7.089614 3.487101 16 6 0 -1.427920 7.895395 5.824339 17 6 0 -2.170536 7.374850 8.072301 18 6 0 -0.877214 7.027832 7.795477 19 6 0 2.820743 4.525187 11.313064 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209410 6.270652 10.078578 22 6 0 0.686332 5.659759 10.934058 23 6 0 1.889810 5.153214 10.432552 24 6 0 2.181400 5.264915 9.070388 25 6 0 1.275730 5.875550 8.223222 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627882 0.693659 29 6 0 0.424144 10.533369 0.153406 30 6 0 -0.604206 11.000375 0.960204 31 6 0 -0.697873 10.542429 2.259064 32 1 0 4.029008 12.289441 4.959957 33 1 0 0.037364 12.824357 3.947032 34 1 0 0.991751 7.853972 5.328301 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727366 7.232224 8.982031 37 1 0 -1.127647 6.672367 10.482492 38 1 0 0.464426 5.577809 11.987986 39 1 0 3.110732 4.872439 8.683989 40 1 0 1.494949 5.956798 7.169189 41 1 0 1.937652 8.464620 2.381721 42 1 0 0.534644 10.864806 -0.868127 43 1 0 -1.328723 11.713618 0.596352 44 1 0 -0.907538 10.831512 5.209500 45 1 0 0.199188 9.921037 6.243318 46 1 0 -0.412162 6.452166 3.721668 47 1 0 -2.178108 6.518182 3.627614 48 1 0 -1.197718 7.387444 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382635 3.401837 5.619253 3.012853 0.000000 6 N 6.202062 4.665372 5.724452 3.113799 1.348681 7 N 7.487705 4.498603 5.767312 4.819145 2.185702 8 N 2.551100 5.225475 7.390692 2.793617 4.523578 9 N 9.328367 12.568285 13.214531 9.002491 10.430035 10 C 7.364448 5.126575 5.781924 4.237996 2.077032 11 C 6.296992 3.287798 5.641624 4.141763 1.342568 12 C 3.966859 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752961 3.991136 5.463726 2.909590 5.033112 16 C 1.731160 4.206424 7.104372 2.955926 4.301202 17 C 1.711866 6.243502 9.474286 4.990797 5.951791 18 C 2.538383 6.275036 8.760632 4.097417 5.467156 19 C 8.171579 11.458458 12.308121 7.974154 9.425893 20 C 3.975438 7.546958 9.488415 4.770956 6.242645 21 C 4.688188 8.631976 10.857562 6.108094 7.267056 22 C 6.059614 9.846579 11.669336 6.984823 8.201150 23 C 6.749029 10.107780 11.256519 6.766957 8.246088 24 C 6.283989 9.205514 9.944321 5.592038 7.362111 25 C 4.971899 7.896517 8.988375 4.458808 6.311293 26 C 5.204129 2.363726 3.615442 2.349642 2.869858 27 C 6.352224 3.613472 2.343372 2.640446 3.661733 28 C 7.503067 4.066513 1.344076 4.021578 4.602974 29 C 7.740953 3.611719 2.347437 4.930927 4.929537 30 C 6.833868 2.344126 3.602732 4.781205 4.368301 31 C 5.531246 1.355772 4.055061 3.669369 3.334818 32 H 8.283957 6.171961 6.163848 4.913750 3.115238 33 H 6.208874 2.657520 5.894366 4.682813 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132797 10.547821 6.047822 6.851440 37 H 4.410461 8.649391 11.383071 6.625187 7.512207 38 H 6.753028 10.705028 12.721823 8.011599 9.059312 39 H 7.106788 9.642581 9.787480 5.758533 7.679961 40 H 4.915186 7.283270 7.966892 3.581690 5.776624 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889335 43 H 7.269944 2.557587 4.499282 5.745264 5.020497 44 H 3.696818 2.323813 6.411252 3.345480 2.051439 45 H 3.625000 3.890333 6.706611 2.569223 2.057736 46 H 4.223774 4.805383 5.409632 2.567399 5.213756 47 H 3.538313 4.576944 6.401322 3.903342 5.931480 48 H 4.648429 3.724845 4.678735 3.271869 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688094 0.000000 9 N 9.807056 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152138 10.863075 0.000000 11 C 2.201369 1.318663 5.760548 11.720510 2.082952 12 C 2.440317 3.587320 3.289151 9.910042 3.468047 13 C 3.198274 4.419701 2.953873 9.960629 4.224013 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691009 6.889053 3.133091 10.287462 6.726700 16 C 4.971826 6.463479 1.301537 8.865644 6.189144 17 C 6.463585 8.097478 2.300814 7.744380 7.716070 18 C 5.740948 7.617439 1.376349 6.843735 7.045211 19 C 8.882516 11.095707 6.465057 1.159414 9.992929 20 C 6.220589 8.289062 2.455744 5.377781 7.515917 21 C 7.229136 9.254639 3.729608 4.819514 8.482335 22 C 7.971933 10.079877 4.867801 3.501348 9.181072 23 C 7.830851 10.036746 5.070826 2.586422 9.011806 24 C 6.911012 9.155694 4.228669 3.501567 8.108669 25 C 6.047394 8.245408 2.849237 4.820622 7.316361 26 C 3.621220 4.165704 4.409946 11.310338 4.258507 27 C 4.000621 4.543402 5.167418 11.524358 4.469925 28 C 4.962906 4.962430 6.510108 12.848690 5.124468 29 C 5.550280 5.068305 7.178618 13.908600 5.572714 30 C 5.279967 4.722845 6.658383 13.739970 5.398606 31 C 4.366309 4.258630 5.336317 12.503010 4.761807 32 H 2.094531 2.144697 6.883078 10.891972 1.077440 33 H 3.224363 2.147002 6.088902 12.467748 3.140536 34 H 3.497419 5.417427 1.961285 8.143398 4.744710 35 H 5.063376 5.866713 3.314892 10.914406 6.005883 36 H 7.351172 8.954547 3.340556 7.705689 8.582067 37 H 7.624991 9.511949 4.075903 5.620153 8.858131 38 H 8.841545 10.899571 5.825722 3.483165 10.018526 39 H 7.088700 9.347354 4.861796 3.484090 8.221035 40 H 5.505060 7.690730 2.492032 5.631990 6.768376 41 H 3.954398 4.918971 4.919420 10.749337 4.542441 42 H 6.461637 5.754124 8.247093 14.916452 6.338487 43 H 6.035231 5.191579 7.413516 14.629783 6.057064 44 H 3.283772 3.899713 3.763611 10.633705 4.107086 45 H 2.618481 4.195364 2.695687 8.930844 3.814519 46 H 5.622647 7.074761 2.924634 9.531965 6.711151 47 H 6.651933 7.841406 3.442854 10.486375 7.718215 48 H 5.879844 6.795544 4.132811 11.228167 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054191 4.644516 4.772229 3.903888 4.682932 18 C 6.703037 4.263518 4.238387 3.656513 4.326015 19 C 10.730337 8.835919 8.881149 8.881423 9.192133 20 C 7.544413 5.242674 5.249809 4.912714 5.438196 21 C 8.531361 6.309997 6.508872 6.131034 6.725131 22 C 9.485452 7.381137 7.567840 7.321310 7.829420 23 C 9.563964 7.548595 7.585015 7.508316 7.869331 24 C 8.698299 6.686726 6.541366 6.558238 6.809072 25 C 7.652506 5.486561 5.287176 5.200074 5.508874 26 C 3.289677 2.527683 1.516853 2.516192 3.004265 27 C 4.022776 3.635859 2.525835 3.555051 3.567980 28 C 4.603281 4.771020 3.793505 4.696191 4.572096 29 C 4.614922 5.106160 4.334264 5.072576 5.081135 30 C 3.982034 4.384010 3.832055 4.406801 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118959 6.635837 7.563608 33 H 1.077243 2.824366 3.702422 4.709090 5.898187 34 H 4.704742 2.636486 1.919518 2.479502 3.009347 35 H 4.634406 2.753579 2.157479 1.089607 2.153862 36 H 7.918801 5.584715 5.821973 4.936892 5.688608 37 H 8.707640 6.489542 6.815499 6.306820 7.009122 38 H 10.311786 8.253929 8.534809 8.253649 8.805287 39 H 9.001661 7.130936 6.869965 7.025350 7.144870 40 H 7.109986 4.979816 4.552369 4.566400 4.737604 41 H 4.531359 3.894746 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037385 43 H 4.437369 5.042177 4.676268 5.095394 5.453642 44 H 2.639221 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213122 46 H 6.183695 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818390 4.236235 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417185 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828120 7.187916 6.530281 10.534340 7.363080 28 C 6.071577 8.466911 7.874890 11.877216 8.739280 29 C 6.522924 8.911650 8.507853 12.898833 9.517897 30 C 5.829170 8.135094 7.910536 12.682273 9.047104 31 C 4.500106 6.782037 6.560215 11.426407 7.714700 32 H 7.059240 8.501426 7.732769 10.104726 8.038737 33 H 5.474122 7.182603 7.017598 11.440360 8.010743 34 H 2.470340 4.214162 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157534 5.876055 4.619403 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580276 2.144399 41 H 4.847960 7.102641 6.268699 9.801422 6.920525 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601618 13.555054 9.808998 44 H 3.044604 4.662544 4.599585 9.535371 5.743998 45 H 2.631778 3.929865 3.455210 7.854302 4.314527 46 H 2.745159 4.782388 4.140481 8.473146 5.014411 47 H 2.699092 4.526498 4.395810 9.382253 5.560887 48 H 3.427878 5.713613 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999571 7.885036 6.674437 27 C 8.706657 9.618990 9.369391 8.139044 7.046760 28 C 10.083644 11.000474 10.732938 9.484248 8.412852 29 C 10.820406 11.833987 11.694233 10.505100 9.356410 30 C 10.279634 11.387073 11.407664 10.316501 9.085671 31 C 8.923647 10.050473 10.126483 9.084961 7.825986 32 H 8.966063 9.529745 9.243981 8.345853 7.705027 33 H 8.978184 10.028516 10.214693 9.380343 8.252592 34 H 5.149254 6.027633 5.844141 4.703370 3.517864 35 H 6.802473 8.064205 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286433 9.087107 8.705377 7.418611 6.423750 42 H 11.894966 12.899887 12.734367 11.525826 10.396851 43 H 10.990511 12.148160 12.253517 11.212315 9.951651 44 H 6.707962 7.877691 8.206613 7.445468 6.197640 45 H 5.310506 6.356007 6.568106 5.796633 4.630867 46 H 6.362732 7.338471 7.212650 6.061759 4.842050 47 H 6.749221 7.894684 8.044768 7.085180 5.784599 48 H 7.780702 8.868336 8.852766 7.736755 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138600 5.137603 5.712807 6.259534 6.255110 33 H 3.393946 4.307566 4.737219 4.448575 3.558042 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234994 8.256596 9.528859 9.938520 9.113532 37 H 8.326262 9.154264 10.513621 11.135771 10.472803 38 H 10.034504 10.646450 12.028842 12.830295 12.335241 39 H 8.101019 8.172769 9.469658 10.584645 10.536091 40 H 5.845610 6.097647 7.445854 8.444693 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197668 5.176235 5.237017 4.263454 45 H 3.443754 4.433333 5.668846 6.124752 5.451763 46 H 3.360048 3.611736 4.716627 5.485264 5.324356 47 H 3.995953 4.611068 5.522615 5.912999 5.448145 48 H 2.664146 3.038880 3.795292 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717542 0.000000 33 H 2.932065 4.152755 0.000000 34 H 4.416203 5.388320 5.246283 0.000000 35 H 2.804265 7.004574 4.399249 3.488746 0.000000 36 H 7.763671 9.348856 8.016663 5.250537 5.199776 37 H 9.098728 9.414935 9.050771 5.696817 6.828832 38 H 10.984094 10.351108 10.832903 7.057648 8.936629 39 H 9.377309 8.350063 9.752812 4.963895 8.038060 40 H 7.067235 7.169695 7.724649 2.690975 5.585012 41 H 3.358322 5.064615 5.006855 3.154355 4.414025 42 H 3.376736 6.943106 5.222344 6.904331 5.947166 43 H 2.129381 6.933823 3.785101 6.532442 4.530476 44 H 2.971969 5.153379 2.541278 3.533717 2.451191 45 H 4.130997 4.682294 3.705183 2.395448 3.255572 46 H 4.353286 7.438489 6.392001 2.552901 3.054031 47 H 4.500954 8.579677 6.691650 3.837275 2.508571 48 H 3.199576 7.595242 5.774961 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138264 7.348365 5.422639 42 H 10.993724 12.213775 13.900968 11.566659 9.466213 43 H 9.610343 11.099117 13.062651 11.485658 9.182390 44 H 5.522557 6.719478 8.685134 7.983052 5.777124 45 H 4.826487 5.503175 7.206607 6.318409 4.272168 46 H 5.800006 6.802143 8.358523 6.287363 3.970877 47 H 5.429671 6.936613 8.818340 7.499815 5.133153 48 H 6.718201 8.072402 9.857022 7.990544 5.625149 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246483 4.715574 0.000000 45 H 4.478319 7.181635 6.118503 1.767085 0.000000 46 H 3.371506 6.436929 6.187936 4.651636 4.331920 47 H 4.720206 6.816439 6.074747 4.766711 4.906411 48 H 3.315796 5.104011 4.705298 4.427658 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499412741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100891660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000025 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000129 0.000005706 0.000002232 2 9 0.000002924 0.000004238 0.000002040 3 9 -0.000002780 -0.000002426 -0.000001242 4 8 -0.000001010 -0.000001360 -0.000000671 5 7 0.000004373 -0.000001525 0.000000498 6 7 0.000004444 -0.000003687 -0.000001097 7 7 0.000007753 -0.000003002 -0.000000148 8 7 -0.000001401 0.000001257 0.000000325 9 7 -0.000003558 -0.000007514 -0.000003287 10 6 0.000006243 -0.000004408 -0.000001154 11 6 0.000006687 -0.000001237 0.000000142 12 6 0.000003198 0.000000769 0.000000661 13 6 0.000000187 0.000000887 0.000000394 14 6 -0.000001084 0.000003197 0.000001044 15 6 -0.000004072 0.000003336 0.000000762 16 6 -0.000001003 0.000003234 0.000001090 17 6 -0.000000165 0.000004070 0.000001570 18 6 -0.000001182 0.000001672 0.000000549 19 6 -0.000003357 -0.000005855 -0.000002734 20 6 -0.000001643 -0.000000227 -0.000000326 21 6 -0.000000838 -0.000000041 -0.000000091 22 6 -0.000001383 -0.000001874 -0.000000852 23 6 -0.000002651 -0.000003999 -0.000001822 24 6 -0.000003449 -0.000004228 -0.000002072 25 6 -0.000002938 -0.000002353 -0.000001277 26 6 0.000000045 0.000000878 0.000000346 27 6 -0.000001336 -0.000000841 -0.000000444 28 6 -0.000001335 -0.000000690 -0.000000645 29 6 -0.000000102 0.000000998 0.000000463 30 6 0.000001361 0.000002706 0.000001307 31 6 0.000001545 0.000002580 0.000001138 32 1 0.000006538 -0.000006733 -0.000001769 33 1 0.000006827 0.000000916 0.000001136 34 1 -0.000001344 -0.000001195 -0.000000631 35 1 -0.000000090 0.000004769 0.000001824 36 1 0.000000134 0.000004863 0.000001874 37 1 0.000000163 0.000001584 0.000000623 38 1 -0.000000775 -0.000001700 -0.000000789 39 1 -0.000004445 -0.000005869 -0.000002804 40 1 -0.000003534 -0.000002539 -0.000001404 41 1 -0.000002264 -0.000002309 -0.000001119 42 1 -0.000000181 0.000001041 0.000000391 43 1 0.000002426 0.000004166 0.000001894 44 1 0.000004166 0.000002351 0.000001438 45 1 0.000003113 0.000000035 0.000000368 46 1 -0.000005072 0.000001777 0.000000065 47 1 -0.000005010 0.000005068 0.000001352 48 1 -0.000004252 0.000003510 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007753 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000063 Search for a local minimum. Step number 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= 4.32D-11 DEPred=-2.56D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.35420298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Quartic linear search produced a step of -0.83576. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03607 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0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 0.00000 1.85426 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 -0.00000 0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95804 0.00000 -0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 -0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00118 D109 3.14131 -0.00000 0.00000 -0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 -0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 -0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 -0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000030 0.000004 NO Predicted change in Energy=-2.673896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103215 6.706994 2 9 0 -1.697903 11.030892 3.033312 3 9 0 2.321180 9.169573 -0.074199 4 8 0 1.177293 8.315296 4.492409 5 7 0 1.079635 11.286688 4.980752 6 7 0 2.365466 11.070323 5.325374 7 7 0 2.158516 13.025106 4.211849 8 7 0 -0.480523 7.326302 6.511774 9 7 0 3.577082 4.015033 12.028560 10 6 0 2.968292 12.140109 4.843981 11 6 0 0.977194 12.448405 4.315614 12 6 0 0.046911 10.313815 5.240872 13 6 0 0.063476 9.133612 4.239531 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262544 7.089612 3.487107 16 6 0 -1.427920 7.895401 5.824341 17 6 0 -2.170526 7.374872 8.072310 18 6 0 -0.877209 7.027841 7.795478 19 6 0 2.820746 4.525166 11.313046 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209394 6.270666 10.078578 22 6 0 0.686347 5.659766 10.934053 23 6 0 1.889814 5.153201 10.432540 24 6 0 2.181392 5.264889 9.070371 25 6 0 1.275723 5.875532 8.223211 26 6 0 0.192780 9.629641 2.811918 27 6 0 1.221348 9.171551 1.995042 28 6 0 1.317740 9.627876 0.693659 29 6 0 0.424136 10.533350 0.153396 30 6 0 -0.604220 11.000355 0.960187 31 6 0 -0.697886 10.542421 2.259050 32 1 0 4.028998 12.289453 4.960072 33 1 0 0.037400 12.824333 3.946945 34 1 0 0.991749 7.853993 5.328309 35 1 0 -2.085141 8.975117 4.125328 36 1 0 -2.727351 7.232253 8.982043 37 1 0 -1.127622 6.672396 10.482498 38 1 0 0.464450 5.577824 11.987984 39 1 0 3.110715 4.872398 8.683966 40 1 0 1.494933 5.956771 7.169175 41 1 0 1.937655 8.464634 2.381733 42 1 0 0.534637 10.864780 -0.868140 43 1 0 -1.328741 11.713589 0.596327 44 1 0 -0.907557 10.831535 5.209475 45 1 0 0.199147 9.921060 6.243317 46 1 0 -0.412140 6.452175 3.721676 47 1 0 -2.178087 6.518170 3.627623 48 1 0 -1.197709 7.387439 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647021 4.215469 4.784576 0.000000 5 N 5.382613 3.401863 5.619265 3.012837 0.000000 6 N 6.202017 4.665412 5.724526 3.113802 1.348681 7 N 7.487693 4.498644 5.767305 4.819110 2.185702 8 N 2.551100 5.225486 7.390685 2.793617 4.523580 9 N 9.328367 12.568303 13.214513 9.002490 10.430043 10 C 7.364413 5.126623 5.781984 4.237981 2.077032 11 C 6.296991 3.287824 5.641586 4.141725 1.342568 12 C 3.966839 2.903772 5.893349 2.414962 1.442451 13 C 3.993449 2.856062 4.868962 1.405054 2.493536 14 C 2.844650 3.066406 5.789330 2.437355 3.822664 15 C 3.752975 3.991135 5.463717 2.909594 5.033113 16 C 1.731159 4.206429 7.104367 2.955925 4.301197 17 C 1.711866 6.243505 9.474280 4.990790 5.951771 18 C 2.538383 6.275045 8.760624 4.097413 5.467148 19 C 8.171579 11.458475 12.308104 7.974153 9.425900 20 C 3.975438 7.546970 9.488403 4.770953 6.242642 21 C 4.688188 8.631986 10.857548 6.108085 7.267042 22 C 6.059615 9.846591 11.669320 6.984816 8.201141 23 C 6.749029 10.107796 11.256504 6.766956 8.246092 24 C 6.283988 9.205531 9.944308 5.592043 7.362127 25 C 4.971899 7.896534 8.988364 4.458814 6.311307 26 C 5.204124 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640446 3.661742 28 C 7.503064 4.066513 1.344076 4.021577 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929561 30 C 6.833866 2.344125 3.602732 4.781205 4.368329 31 C 5.531243 1.355772 4.055061 3.669369 3.334843 32 H 8.283913 6.172015 6.163942 4.913741 3.115238 33 H 6.208894 2.657523 5.894278 4.682766 2.125880 34 H 4.138690 4.753307 5.717099 0.972602 3.451363 35 H 2.844896 2.359802 6.090115 3.348670 4.011348 36 H 2.442361 7.132799 10.547814 6.047813 6.851417 37 H 4.410463 8.649398 11.383056 6.625174 7.512182 38 H 6.753029 10.705040 12.721806 8.011588 9.059298 39 H 7.106787 9.642601 9.787468 5.758543 7.679987 40 H 4.915184 7.283287 7.966884 3.581705 5.776649 41 H 6.501267 4.497501 2.583724 2.248423 3.931296 42 H 8.764897 4.498128 2.587625 5.970624 5.889361 43 H 7.269942 2.557587 4.499282 5.745264 5.020528 44 H 3.696817 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706621 2.569227 2.057734 46 H 4.223789 4.805380 5.409616 2.567400 5.213749 47 H 3.538333 4.576947 6.401314 3.903343 5.931481 48 H 4.648439 3.724841 4.678729 3.271877 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850246 6.688089 0.000000 9 N 9.807029 12.012273 7.606812 0.000000 10 C 1.318932 1.355930 6.152122 10.863041 0.000000 11 C 2.201369 1.318663 5.760555 11.720525 2.082952 12 C 2.440317 3.587320 3.289166 9.910069 3.468046 13 C 3.198290 4.419692 2.953877 9.960635 4.224020 14 C 4.643567 5.818266 2.463258 10.008173 5.715092 15 C 5.691023 6.889048 3.133080 10.287441 6.726708 16 C 4.971808 6.463476 1.301537 8.865643 6.189130 17 C 6.463531 8.097463 2.300814 7.744381 7.716025 18 C 5.740908 7.617428 1.376349 6.843734 7.045177 19 C 8.882487 11.095698 6.465056 1.159414 9.992894 20 C 6.220550 8.289051 2.455743 5.377781 7.515881 21 C 7.229077 9.254619 3.729607 4.819514 8.482280 22 C 7.971879 10.079858 4.867801 3.501348 9.181019 23 C 7.830818 10.036736 5.070825 2.586422 9.011770 24 C 6.911002 9.155693 4.228668 3.501567 8.108652 25 C 6.047384 8.245408 2.849237 4.820622 7.316346 26 C 3.621269 4.165706 4.409947 11.310340 4.258544 27 C 4.000682 4.543392 5.167415 11.524350 4.469968 28 C 4.962979 4.962433 6.510103 12.848681 5.124530 29 C 5.550357 5.068330 7.178617 13.908596 5.572791 30 C 5.280037 4.722884 6.658385 13.739975 5.398680 31 C 4.366366 4.258660 5.336321 12.503018 4.761863 32 H 2.094531 2.144697 6.883053 10.891913 1.077440 33 H 3.224362 2.147002 6.088919 12.467783 3.140536 34 H 3.497411 5.417401 1.961283 8.143398 4.744690 35 H 5.063388 5.866729 3.314893 10.914407 6.005899 36 H 7.351108 8.954529 3.340556 7.705690 8.582014 37 H 7.624916 9.511922 4.075903 5.620153 8.858063 38 H 8.841480 10.899547 5.825721 3.483165 10.018463 39 H 7.088710 9.347361 4.861795 3.484090 8.221034 40 H 5.505074 7.690739 2.492031 5.631990 6.768381 41 H 3.954448 4.918944 4.919413 10.749323 4.542466 42 H 6.461718 5.754154 8.247090 14.916446 6.338570 43 H 6.035300 5.191632 7.413520 14.629792 6.057143 44 H 3.283768 3.899719 3.763642 10.633749 4.107086 45 H 2.618466 4.195365 2.695698 8.930881 3.814510 46 H 5.622653 7.074741 2.924623 9.531940 6.711146 47 H 6.651942 7.841406 3.442837 10.486344 7.718222 48 H 5.879875 6.795545 4.132803 11.228148 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772224 3.903888 4.682937 18 C 6.703043 4.263524 4.238387 3.656512 4.326010 19 C 10.730352 8.835945 8.881156 8.881420 9.192114 20 C 7.544422 5.242689 5.249812 4.912712 5.438185 21 C 8.531366 6.310004 6.508870 6.131033 6.725124 22 C 9.485460 7.381149 7.567840 7.321308 7.829409 23 C 9.563977 7.548619 7.585021 7.508313 7.869313 24 C 8.698316 6.686758 6.541377 6.558235 6.809049 25 C 7.652522 5.486591 5.287186 5.200071 5.508854 26 C 3.289656 2.527684 1.516853 2.516191 3.004262 27 C 4.022741 3.635861 2.525835 3.555049 3.567975 28 C 4.603250 4.771023 3.793505 4.696188 4.572088 29 C 4.614908 5.106164 4.334264 5.072574 5.081127 30 C 3.982036 4.384014 3.832055 4.406800 4.702406 31 C 3.266210 3.081922 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118972 6.635844 7.563622 33 H 1.077243 2.824365 3.702392 4.709083 5.898163 34 H 4.704719 2.636491 1.919519 2.479499 3.009342 35 H 4.634418 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584703 5.821967 4.936893 5.688614 37 H 8.707639 6.489538 6.815492 6.306819 7.009121 38 H 10.311791 8.253937 8.534807 8.253648 8.805278 39 H 9.001683 7.130976 6.869979 7.025347 7.144843 40 H 7.110005 4.979855 4.552385 4.566397 4.737577 41 H 4.531315 3.894748 2.722406 3.780363 3.654286 42 H 5.438293 6.153167 5.413616 6.115859 6.037377 43 H 4.437385 5.042180 4.676268 5.095394 5.453637 44 H 2.639231 1.086291 2.183263 2.663874 4.134557 45 H 3.272441 1.087349 2.157229 2.846462 4.213114 46 H 6.183670 4.175038 2.772091 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258218 6.734811 27 C 4.828117 7.187910 6.530276 10.534333 7.363074 28 C 6.071574 8.466907 7.874885 11.877207 8.739274 29 C 6.522922 8.911647 8.507851 12.898830 9.517894 30 C 5.829170 8.135093 7.910538 12.682277 9.047107 31 C 4.500107 6.782036 6.560218 11.426415 7.714705 32 H 7.059221 8.501366 7.732720 10.104667 8.038682 33 H 5.474134 7.182632 7.017624 11.440395 8.010772 34 H 2.470336 4.214153 3.203508 7.088258 3.802758 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667716 3.397226 40 H 3.756319 4.032649 2.677033 4.580277 2.144399 41 H 4.847955 7.102633 6.268690 9.801408 6.920514 42 H 7.580115 9.971409 9.579859 13.921145 10.586348 43 H 6.474607 8.684664 8.601622 13.555063 9.809004 44 H 3.044622 4.662557 4.599612 9.535414 5.744032 45 H 2.631764 3.929839 3.455208 7.854336 4.314542 46 H 2.745161 4.782395 4.140476 8.473123 5.014399 47 H 2.699090 4.526504 4.395801 9.382223 5.560869 48 H 3.427878 5.713616 5.374972 10.150550 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053872 8.999573 7.885041 6.674443 27 C 8.706648 9.618980 9.369384 8.139040 7.046757 28 C 10.083635 11.000464 10.732929 9.484242 8.412847 29 C 10.820401 11.833983 11.694230 10.505098 9.356409 30 C 10.279636 11.387075 11.407668 10.316506 9.085677 31 C 8.923650 10.050478 10.126491 9.084970 7.825995 32 H 8.965984 9.529665 9.243922 8.345819 7.704997 33 H 8.978217 10.028551 10.214727 9.380373 8.252620 34 H 5.149246 6.027626 5.844140 4.703376 3.517870 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909836 4.235139 5.267316 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286419 9.087092 8.705364 7.418602 6.423743 42 H 11.894961 12.899882 12.734363 11.525823 10.396849 43 H 10.990516 12.148166 12.253525 11.212323 9.951658 44 H 6.707990 7.877724 8.206654 7.445514 6.197684 45 H 5.310509 6.356021 6.568137 5.796676 4.630906 46 H 6.362724 7.338458 7.212629 6.061733 4.842026 47 H 6.749210 7.894667 8.044740 7.085145 5.784567 48 H 7.780696 8.868326 8.852751 7.736735 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138651 5.137666 5.712897 6.259637 6.255203 33 H 3.393889 4.307491 4.737138 4.448503 3.557990 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234989 8.256590 9.528854 9.938517 9.113532 37 H 8.326257 9.154253 10.513611 11.135766 10.472803 38 H 10.034501 10.646439 12.028831 12.830290 12.335243 39 H 8.101027 8.172768 9.469653 10.584645 10.536098 40 H 5.845619 6.097648 7.445852 8.444693 8.270171 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360041 3.611724 4.716613 5.485250 5.324346 47 H 3.995952 4.611063 5.522609 5.912993 5.448142 48 H 2.664145 3.038878 3.795287 4.214910 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717611 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416204 5.388300 5.246258 0.000000 35 H 2.804266 7.004592 4.399257 3.488744 0.000000 36 H 7.763670 9.348784 8.016696 5.250528 5.199777 37 H 9.098728 9.414841 9.050804 5.696804 6.828834 38 H 10.984097 10.351015 10.832939 7.057639 8.936631 39 H 9.377321 8.350050 9.752841 4.963906 8.038060 40 H 7.067246 7.169691 7.724673 2.690992 5.585011 41 H 3.358322 5.064660 5.006779 3.154351 4.414024 42 H 3.376736 6.943220 5.222273 6.904329 5.947166 43 H 2.129381 6.933920 3.785067 6.532442 4.530477 44 H 2.971961 5.153377 2.541292 3.533729 2.451197 45 H 4.130997 4.682281 3.705197 2.395458 3.255557 46 H 4.353278 7.438490 6.391965 2.552894 3.054031 47 H 4.500953 8.579687 6.691639 3.837267 2.508573 48 H 3.199571 7.595276 5.774926 3.652589 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175888 8.844797 10.138248 7.348358 5.422636 42 H 10.993722 12.213770 13.900962 11.566657 9.466211 43 H 9.610344 11.099120 13.062657 11.485668 9.182397 44 H 5.522568 6.719498 8.685164 7.983102 5.777171 45 H 4.826457 5.503161 7.206614 6.318463 4.272219 46 H 5.800016 6.802141 8.358513 6.287331 3.970845 47 H 5.429679 6.936611 8.818327 7.499773 5.133112 48 H 6.718206 8.072401 9.857014 7.990520 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371494 6.436915 6.187927 4.651642 4.331917 47 H 4.720201 6.816434 6.074745 4.766720 4.906399 48 H 3.315796 5.104002 4.705290 4.427659 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495101776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096580840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000011 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000023 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3231 2938. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000005671 0.000002202 2 9 0.000002929 0.000004274 0.000002003 3 9 -0.000002731 -0.000002435 -0.000001290 4 8 -0.000001120 -0.000001427 -0.000000664 5 7 0.000004689 -0.000001455 0.000000122 6 7 0.000004505 -0.000003680 -0.000001027 7 7 0.000007613 -0.000003053 -0.000000262 8 7 -0.000001476 0.000001325 0.000000338 9 7 -0.000003695 -0.000007439 -0.000003379 10 6 0.000006267 -0.000004627 -0.000001147 11 6 0.000006471 -0.000000946 0.000000576 12 6 0.000003124 0.000000586 0.000000615 13 6 0.000000315 0.000000811 0.000000368 14 6 -0.000001190 0.000003168 0.000001053 15 6 -0.000004082 0.000003405 0.000000817 16 6 -0.000000838 0.000003167 0.000001097 17 6 -0.000000242 0.000004069 0.000001559 18 6 -0.000001101 0.000001679 0.000000524 19 6 -0.000002994 -0.000006055 -0.000002452 20 6 -0.000001629 -0.000000244 -0.000000293 21 6 -0.000000884 -0.000000015 -0.000000172 22 6 -0.000001501 -0.000001807 -0.000000845 23 6 -0.000002759 -0.000003945 -0.000001930 24 6 -0.000003437 -0.000004221 -0.000002199 25 6 -0.000002979 -0.000002319 -0.000001276 26 6 0.000000120 0.000000881 0.000000360 27 6 -0.000001273 -0.000000855 -0.000000478 28 6 -0.000001385 -0.000000731 -0.000000438 29 6 -0.000000084 0.000001033 0.000000378 30 6 0.000001392 0.000002719 0.000001243 31 6 0.000001460 0.000002616 0.000001223 32 1 0.000006572 -0.000006702 -0.000001796 33 1 0.000006834 0.000000897 0.000001164 34 1 -0.000001302 -0.000001146 -0.000000611 35 1 -0.000000110 0.000004797 0.000001836 36 1 0.000000139 0.000004870 0.000001887 37 1 0.000000186 0.000001582 0.000000633 38 1 -0.000000765 -0.000001703 -0.000000727 39 1 -0.000004426 -0.000005891 -0.000002800 40 1 -0.000003528 -0.000002550 -0.000001394 41 1 -0.000002287 -0.000002280 -0.000001149 42 1 -0.000000190 0.000001051 0.000000390 43 1 0.000002418 0.000004168 0.000001906 44 1 0.000004073 0.000002304 0.000001371 45 1 0.000003147 0.000000134 0.000000425 46 1 -0.000005077 0.000001765 0.000000071 47 1 -0.000005018 0.000005049 0.000001328 48 1 -0.000004246 0.000003502 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007613 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000041 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= -1.77D-11 DEPred=-2.67D-11 R= 6.63D-01 Trust test= 6.63D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.98530378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85097 0.00000 0.00000 -0.00001 -0.00001 -0.85098 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 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0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.649038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103214 6.706991 2 9 0 -1.697894 11.030888 3.033321 3 9 0 2.321194 9.169588 -0.074194 4 8 0 1.177297 8.315281 4.492405 5 7 0 1.079629 11.286687 4.980745 6 7 0 2.365474 11.070321 5.325318 7 7 0 2.158474 13.025132 4.211851 8 7 0 -0.480522 7.326295 6.511772 9 7 0 3.577073 4.015028 12.028567 10 6 0 2.968277 12.140124 4.843932 11 6 0 0.977159 12.448421 4.315640 12 6 0 0.046919 10.313802 5.240876 13 6 0 0.063482 9.133603 4.239532 14 6 0 -1.258143 8.319277 4.395896 15 6 0 -1.262540 7.089605 3.487103 16 6 0 -1.427918 7.895394 5.824338 17 6 0 -2.170525 7.374874 8.072309 18 6 0 -0.877210 7.027838 7.795478 19 6 0 2.820738 4.525161 11.313051 20 6 0 0.069093 6.385299 8.712482 21 6 0 -0.209385 6.270693 10.078584 22 6 0 0.686355 5.659792 10.934061 23 6 0 1.889808 5.153198 10.432544 24 6 0 2.181375 5.264858 9.070371 25 6 0 1.275708 5.875501 8.223208 26 6 0 0.192789 9.629637 2.811921 27 6 0 1.221358 9.171552 1.995044 28 6 0 1.317753 9.627886 0.693665 29 6 0 0.424150 10.533364 0.153405 30 6 0 -0.604207 11.000364 0.960197 31 6 0 -0.697876 10.542421 2.259058 32 1 0 4.028985 12.289471 4.959992 33 1 0 0.037351 12.824352 3.947010 34 1 0 0.991754 7.853980 5.328306 35 1 0 -2.085135 8.975112 4.125325 36 1 0 -2.727350 7.232257 8.982042 37 1 0 -1.127601 6.672447 10.482506 38 1 0 0.464467 5.577873 11.987995 39 1 0 3.110687 4.872344 8.683963 40 1 0 1.494909 5.956720 7.169169 41 1 0 1.937665 8.464634 2.381733 42 1 0 0.534653 10.864800 -0.868128 43 1 0 -1.328728 11.713600 0.596341 44 1 0 -0.907554 10.831514 5.209490 45 1 0 0.199170 9.921046 6.243318 46 1 0 -0.412142 6.452164 3.721677 47 1 0 -2.178088 6.518168 3.627613 48 1 0 -1.197697 7.387432 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647022 4.215468 4.784577 0.000000 5 N 5.382608 3.401842 5.619253 3.012851 0.000000 6 N 6.202033 4.665379 5.724463 3.113801 1.348681 7 N 7.487679 4.498613 5.767311 4.819140 2.185702 8 N 2.551100 5.225479 7.390690 2.793618 4.523585 9 N 9.328367 12.568294 13.214520 9.002490 10.430055 10 C 7.364420 5.126585 5.781935 4.237996 2.077032 11 C 6.296969 3.287804 5.641615 4.141756 1.342568 12 C 3.966835 2.903770 5.893346 2.414963 1.442451 13 C 3.993448 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789335 2.437354 3.822663 15 C 3.752976 3.991135 5.463728 2.909591 5.033112 16 C 1.731160 4.206422 7.104372 2.955925 4.301199 17 C 1.711866 6.243494 9.474284 4.990790 5.951769 18 C 2.538383 6.275035 8.760629 4.097413 5.467150 19 C 8.171579 11.458466 12.308112 7.974153 9.425911 20 C 3.975438 7.546960 9.488409 4.770953 6.242648 21 C 4.688188 8.631967 10.857547 6.108078 7.267029 22 C 6.059615 9.846573 11.669321 6.984810 8.201133 23 C 6.749029 10.107786 11.256511 6.766955 8.246101 24 C 6.283987 9.205531 9.944322 5.592050 7.362154 25 C 4.971897 7.896534 8.988378 4.458823 6.311335 26 C 5.204122 2.363726 3.615442 2.349641 2.869860 27 C 6.352221 3.613472 2.343372 2.640446 3.661734 28 C 7.503065 4.066513 1.344076 4.021578 4.602975 29 C 7.740949 3.611719 2.347437 4.930927 4.929540 30 C 6.833862 2.344126 3.602732 4.781205 4.368306 31 C 5.531238 1.355772 4.055061 3.669369 3.334823 32 H 8.283927 6.171972 6.163866 4.913751 3.115238 33 H 6.208855 2.657521 5.894347 4.682804 2.125880 34 H 4.138693 4.753305 5.717102 0.972602 3.451376 35 H 2.844896 2.359797 6.090117 3.348669 4.011341 36 H 2.442362 7.132788 10.547818 6.047813 6.851414 37 H 4.410463 8.649370 11.383049 6.625161 7.512153 38 H 6.753030 10.705016 12.721803 8.011579 9.059279 39 H 7.106786 9.642607 9.787488 5.758556 7.680027 40 H 4.915182 7.283297 7.966906 3.581725 5.776696 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764896 4.498128 2.587625 5.970624 5.889339 43 H 7.269936 2.557587 4.499282 5.745263 5.020502 44 H 3.696794 2.323812 6.411250 3.345480 2.051439 45 H 3.624969 3.890332 6.706612 2.569223 2.057736 46 H 4.223787 4.805383 5.409636 2.567400 5.213756 47 H 3.538338 4.576943 6.401323 3.903343 5.931480 48 H 4.648443 3.724845 4.678736 3.271869 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850268 6.688100 0.000000 9 N 9.807073 12.012304 7.606812 0.000000 10 C 1.318932 1.355930 6.152142 10.863093 0.000000 11 C 2.201369 1.318663 5.760556 11.720533 2.082952 12 C 2.440317 3.587320 3.289160 9.910060 3.468047 13 C 3.198277 4.419701 2.953875 9.960632 4.224015 14 C 4.643562 5.818266 2.463258 10.008173 5.715089 15 C 5.691012 6.889055 3.133082 10.287443 6.726704 16 C 4.971821 6.463477 1.301537 8.865643 6.189140 17 C 6.463557 8.097456 2.300814 7.744380 7.716043 18 C 5.740936 7.617433 1.376349 6.843734 7.045201 19 C 8.882530 11.095726 6.465056 1.159414 9.992944 20 C 6.220585 8.289064 2.455743 5.377781 7.515914 21 C 7.229098 9.254608 3.729605 4.819514 8.482295 22 C 7.971904 10.079855 4.867799 3.501348 9.181042 23 C 7.830859 10.036760 5.070825 2.586423 9.011815 24 C 6.911057 9.155741 4.228669 3.501567 8.108716 25 C 6.047438 8.245452 2.849238 4.820622 7.316406 26 C 3.621228 4.165706 4.409947 11.310339 4.258515 27 C 4.000631 4.543401 5.167418 11.524353 4.469934 28 C 4.962918 4.962431 6.510106 12.848685 5.124480 29 C 5.550292 5.068310 7.178618 13.908598 5.572729 30 C 5.279979 4.722854 6.658383 13.739972 5.398620 31 C 4.366320 4.258637 5.336318 12.503014 4.761818 32 H 2.094531 2.144696 6.883080 10.891987 1.077440 33 H 3.224362 2.147002 6.088910 12.467773 3.140536 34 H 3.497423 5.417427 1.961285 8.143397 4.744712 35 H 5.063379 5.866717 3.314892 10.914406 6.005887 36 H 7.351137 8.954519 3.340556 7.705688 8.582032 37 H 7.624923 9.511887 4.075899 5.620154 8.858059 38 H 8.841497 10.899530 5.825719 3.483165 10.018475 39 H 7.088777 9.347430 4.861797 3.484090 8.221116 40 H 5.505142 7.690806 2.492034 5.631991 6.768459 41 H 3.954406 4.918966 4.919418 10.749329 4.542446 42 H 6.461650 5.754130 8.247092 14.916449 6.338503 43 H 6.035243 5.191590 7.413517 14.629788 6.057079 44 H 3.283771 3.899714 3.763622 10.633727 4.107086 45 H 2.618479 4.195364 2.695697 8.930866 3.814518 46 H 5.622650 7.074761 2.924622 9.531940 6.711153 47 H 6.651936 7.841408 3.442844 10.486353 7.718218 48 H 5.879849 6.795546 4.132803 11.228147 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892104 2.503806 1.499649 2.477764 17 C 7.054173 4.644499 4.772222 3.903889 4.682940 18 C 6.703034 4.263515 4.238384 3.656512 4.326013 19 C 10.730358 8.835935 8.881153 8.881420 9.192116 20 C 7.544418 5.242679 5.249809 4.912712 5.438187 21 C 8.531338 6.309980 6.508859 6.131030 6.725130 22 C 9.485438 7.381128 7.567830 7.321306 7.829415 23 C 9.563980 7.548609 7.585017 7.508313 7.869315 24 C 8.698343 6.686761 6.541381 6.558237 6.809048 25 C 7.652548 5.486597 5.287192 5.200073 5.508852 26 C 3.289673 2.527683 1.516852 2.516192 3.004266 27 C 4.022768 3.635858 2.525834 3.555052 3.567982 28 C 4.603274 4.771019 3.793505 4.696191 4.572097 29 C 4.614918 5.106160 4.334264 5.072576 5.081136 30 C 3.982033 4.384010 3.832054 4.406800 4.702413 31 C 3.266208 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118963 6.635840 7.563614 33 H 1.077243 2.824365 3.702416 4.709088 5.898182 34 H 4.704741 2.636490 1.919519 2.479501 3.009342 35 H 4.634408 2.753579 2.157480 1.089607 2.153863 36 H 7.918779 5.584695 5.821964 4.936893 5.688618 37 H 8.707589 6.489503 6.815474 6.306814 7.009129 38 H 10.311756 8.253908 8.534793 8.253645 8.805286 39 H 9.001729 7.130989 6.869990 7.025350 7.144839 40 H 7.110055 4.979875 4.552400 4.566401 4.737570 41 H 4.531350 3.894746 2.722406 3.780367 3.654294 42 H 5.438302 6.153163 5.413615 6.115861 6.037386 43 H 4.437372 5.042176 4.676267 5.095394 5.453642 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846470 4.213119 46 H 6.183692 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818388 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708428 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938353 3.753451 2.446539 2.417686 25 C 4.140548 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722769 10.258216 6.734809 27 C 4.828119 7.187912 6.530277 10.534336 7.363076 28 C 6.071577 8.466908 7.874887 11.877211 8.739276 29 C 6.522923 8.911646 8.507850 12.898831 9.517894 30 C 5.829168 8.135088 7.910534 12.682275 9.047103 31 C 4.500104 6.782031 6.560213 11.426411 7.714700 32 H 7.059235 8.501395 7.732755 10.104738 8.038730 33 H 5.474121 7.182591 7.017599 11.440383 8.010751 34 H 2.470339 4.214155 3.203509 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825382 2.718482 2.721969 4.570560 2.155809 38 H 6.851474 5.050248 4.634620 2.667539 3.396652 39 H 6.157534 5.876052 4.619403 2.667717 3.397226 40 H 3.756321 4.032645 2.677032 4.580277 2.144399 41 H 4.847960 7.102638 6.268695 9.801414 6.920519 42 H 7.580116 9.971408 9.579859 13.921147 10.586348 43 H 6.474604 8.684657 8.601616 13.555058 9.808998 44 H 3.044604 4.662530 4.599587 9.535392 5.744007 45 H 2.631772 3.929841 3.455205 7.854323 4.314533 46 H 2.745159 4.782395 4.140476 8.473123 5.014398 47 H 2.699094 4.526513 4.395810 9.382233 5.560878 48 H 3.427879 5.713620 5.374974 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015525 9.053862 8.999571 7.885047 6.674449 27 C 8.706643 9.618976 9.369386 8.139050 7.046768 28 C 10.083630 11.000461 10.732932 9.484253 8.412858 29 C 10.820393 11.833976 11.694231 10.505107 9.356418 30 C 10.279623 11.387063 11.407665 10.316512 9.085683 31 C 8.923636 10.050465 10.126486 9.084974 7.825999 32 H 8.966017 9.529707 9.243987 8.345902 7.705072 33 H 8.978169 10.028509 10.214712 9.380385 8.252631 34 H 5.149240 6.027621 5.844139 4.703382 3.517878 35 H 6.802471 8.064204 8.377840 7.511496 6.139666 36 H 2.909839 4.235140 5.267314 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286418 9.087091 8.705370 7.418614 6.423755 42 H 11.894953 12.899875 12.734364 11.525832 10.396858 43 H 10.990501 12.148152 12.253520 11.212327 9.951663 44 H 6.707951 7.877687 8.206631 7.445504 6.197676 45 H 5.310486 6.355997 6.568123 5.796676 4.630910 46 H 6.362728 7.338462 7.212629 6.061728 4.842020 47 H 6.749227 7.894683 8.044750 7.085147 5.784567 48 H 7.780699 8.868329 8.852750 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137616 5.712825 6.259555 6.255128 33 H 3.393934 4.307550 4.737202 4.448559 3.558031 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938221 4.876684 4.949829 4.038914 36 H 7.234987 8.256592 9.528856 9.938516 9.113526 37 H 8.326239 9.154241 10.513599 11.135750 10.472782 38 H 10.034487 10.646431 12.028824 12.830278 12.335226 39 H 8.101040 8.172784 9.469670 10.584661 10.536111 40 H 5.845635 6.097668 7.445871 8.444711 8.270186 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433333 5.668847 6.124752 5.451762 46 H 3.360049 3.611739 4.716630 5.485266 5.324357 47 H 3.995954 4.611069 5.522617 5.912999 5.448145 48 H 2.664147 3.038881 3.795294 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717556 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388322 5.246281 0.000000 35 H 2.804264 7.004578 4.399249 3.488746 0.000000 36 H 7.763663 9.348817 8.016648 5.250529 5.199777 37 H 9.098706 9.414855 9.050732 5.696793 6.828827 38 H 10.984080 10.351047 10.832882 7.057631 8.936626 39 H 9.377331 8.350150 9.752874 4.963917 8.038063 40 H 7.067260 7.169780 7.724711 2.691011 5.585015 41 H 3.358322 5.064625 5.006838 3.154353 4.414026 42 H 3.376736 6.943128 5.222328 6.904330 5.947166 43 H 2.129381 6.933842 3.785093 6.532442 4.530474 44 H 2.971967 5.153378 2.541280 3.533722 2.451191 45 H 4.130997 4.682291 3.705186 2.395453 3.255570 46 H 4.353286 7.438494 6.391995 2.552894 3.054031 47 H 4.500953 8.579681 6.691647 3.837270 2.508571 48 H 3.199577 7.595250 5.774955 3.652584 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175892 8.844790 10.138244 7.348377 5.422658 42 H 10.993720 12.213754 13.900951 11.566673 9.466229 43 H 9.610337 11.099096 13.062637 11.485679 9.182411 44 H 5.522541 6.719446 8.685120 7.983103 5.777178 45 H 4.826460 5.503128 7.206584 6.318471 4.272239 46 H 5.800015 6.802147 8.358519 6.287324 3.970832 47 H 5.429689 6.936633 8.818347 7.499770 5.133103 48 H 6.718211 8.072406 9.857019 7.990514 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371510 6.436931 6.187937 4.651637 4.331919 47 H 4.720208 6.816440 6.074746 4.766712 4.906408 48 H 3.315797 5.104012 4.705299 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500602443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102081352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000029 0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 921 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000098 0.000005702 0.000002239 2 9 0.000002906 0.000004283 0.000002010 3 9 -0.000002778 -0.000002431 -0.000001250 4 8 -0.000001017 -0.000001377 -0.000000645 5 7 0.000004767 -0.000001217 0.000000071 6 7 0.000004577 -0.000003732 -0.000000754 7 7 0.000007482 -0.000003125 -0.000000362 8 7 -0.000001450 0.000001263 0.000000265 9 7 -0.000003591 -0.000007505 -0.000003278 10 6 0.000006214 -0.000004692 -0.000001065 11 6 0.000006319 -0.000001022 0.000000403 12 6 0.000003264 0.000000679 0.000000642 13 6 0.000000075 0.000000781 0.000000323 14 6 -0.000001057 0.000003205 0.000001042 15 6 -0.000004069 0.000003349 0.000000777 16 6 -0.000000895 0.000003224 0.000001147 17 6 -0.000000226 0.000004032 0.000001526 18 6 -0.000001119 0.000001724 0.000000568 19 6 -0.000003339 -0.000005819 -0.000002802 20 6 -0.000001625 -0.000000237 -0.000000324 21 6 -0.000000839 -0.000000053 -0.000000095 22 6 -0.000001360 -0.000001926 -0.000000884 23 6 -0.000002646 -0.000004009 -0.000001857 24 6 -0.000003421 -0.000004222 -0.000001977 25 6 -0.000002943 -0.000002349 -0.000001240 26 6 0.000000202 0.000000809 0.000000323 27 6 -0.000001319 -0.000000846 -0.000000461 28 6 -0.000001343 -0.000000725 -0.000000544 29 6 -0.000000063 0.000000993 0.000000430 30 6 0.000001312 0.000002765 0.000001261 31 6 0.000001456 0.000002639 0.000001156 32 1 0.000006612 -0.000006753 -0.000001771 33 1 0.000006888 0.000000929 0.000001161 34 1 -0.000001362 -0.000001190 -0.000000603 35 1 -0.000000084 0.000004762 0.000001832 36 1 0.000000109 0.000004876 0.000001889 37 1 0.000000146 0.000001548 0.000000626 38 1 -0.000000786 -0.000001715 -0.000000787 39 1 -0.000004462 -0.000005834 -0.000002790 40 1 -0.000003515 -0.000002515 -0.000001414 41 1 -0.000002307 -0.000002283 -0.000001157 42 1 -0.000000188 0.000001050 0.000000373 43 1 0.000002434 0.000004167 0.000001888 44 1 0.000004151 0.000002358 0.000001430 45 1 0.000003126 0.000000064 0.000000392 46 1 -0.000005066 0.000001778 0.000000071 47 1 -0.000005016 0.000005076 0.000001360 48 1 -0.000004257 0.000003522 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002803 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 0.000000043 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.32D-11 DEPred=-1.65D-11 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.21198575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -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 0.000030 0.000004 NO Predicted change in Energy=-1.987864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103212 6.706996 2 9 0 -1.697901 11.030892 3.033311 3 9 0 2.321181 9.169567 -0.074196 4 8 0 1.177292 8.315296 4.492412 5 7 0 1.079636 11.286691 4.980749 6 7 0 2.365468 11.070325 5.325367 7 7 0 2.158517 13.025107 4.211840 8 7 0 -0.480522 7.326308 6.511778 9 7 0 3.577083 4.015029 12.028558 10 6 0 2.968294 12.140111 4.843971 11 6 0 0.977194 12.448408 4.315610 12 6 0 0.046912 10.313819 5.240872 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258148 8.319289 4.395903 15 6 0 -1.262548 7.089617 3.487109 16 6 0 -1.427920 7.895405 5.824345 17 6 0 -2.170528 7.374868 8.072311 18 6 0 -0.877210 7.027841 7.795481 19 6 0 2.820747 4.525162 11.313044 20 6 0 0.069094 6.385301 8.712482 21 6 0 -0.209400 6.270653 10.078578 22 6 0 0.686342 5.659752 10.934052 23 6 0 1.889814 5.153199 10.432539 24 6 0 2.181398 5.264900 9.070373 25 6 0 1.275728 5.875543 8.223213 26 6 0 0.192781 9.629640 2.811920 27 6 0 1.221349 9.171548 1.995044 28 6 0 1.317741 9.627871 0.693661 29 6 0 0.424138 10.533345 0.153396 30 6 0 -0.604218 11.000351 0.960185 31 6 0 -0.697885 10.542419 2.259050 32 1 0 4.029000 12.289453 4.960059 33 1 0 0.037400 12.824337 3.946943 34 1 0 0.991748 7.853997 5.328314 35 1 0 -2.085141 8.975123 4.125333 36 1 0 -2.727355 7.232245 8.982042 37 1 0 -1.127632 6.672373 10.482497 38 1 0 0.464441 5.577800 11.987981 39 1 0 3.110725 4.872418 8.683969 40 1 0 1.494942 5.956792 7.169180 41 1 0 1.937656 8.464632 2.381737 42 1 0 0.534639 10.864772 -0.868141 43 1 0 -1.328739 11.713585 0.596324 44 1 0 -0.907555 10.831540 5.209474 45 1 0 0.199149 9.921066 6.243318 46 1 0 -0.412146 6.452178 3.721678 47 1 0 -2.178093 6.518177 3.627627 48 1 0 -1.197714 7.387443 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382621 3.401861 5.619263 3.012839 0.000000 6 N 6.202025 4.665410 5.724520 3.113802 1.348681 7 N 7.487702 4.498642 5.767301 4.819112 2.185702 8 N 2.551100 5.225485 7.390683 2.793615 4.523581 9 N 9.328368 12.568304 13.214507 9.002488 10.430049 10 C 7.364422 5.126620 5.781976 4.237982 2.077032 11 C 6.296999 3.287823 5.641586 4.141728 1.342568 12 C 3.966847 2.903772 5.893349 2.414963 1.442450 13 C 3.993452 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752970 3.991130 5.463717 2.909595 5.033113 16 C 1.731159 4.206429 7.104367 2.955923 4.301199 17 C 1.711866 6.243510 9.474280 4.990790 5.951780 18 C 2.538383 6.275047 8.760622 4.097412 5.467154 19 C 8.171580 11.458477 12.308099 7.974151 9.425906 20 C 3.975438 7.546972 9.488401 4.770952 6.242649 21 C 4.688189 8.631993 10.857548 6.108087 7.267057 22 C 6.059616 9.846597 11.669320 6.984817 8.201155 23 C 6.749030 10.107798 11.256499 6.766954 8.246099 24 C 6.283988 9.205529 9.944300 5.592037 7.362125 25 C 4.971898 7.896530 8.988357 4.458808 6.311304 26 C 5.204127 2.363726 3.615442 2.349641 2.869869 27 C 6.352221 3.613472 2.343372 2.640445 3.661740 28 C 7.503065 4.066513 1.344076 4.021577 4.602988 29 C 7.740953 3.611719 2.347437 4.930927 4.929558 30 C 6.833869 2.344125 3.602732 4.781205 4.368327 31 C 5.531247 1.355772 4.055061 3.669369 3.334841 32 H 8.283922 6.172012 6.163932 4.913742 3.115238 33 H 6.208902 2.657524 5.894282 4.682770 2.125880 34 H 4.138690 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359800 6.090117 3.348669 4.011346 36 H 2.442361 7.132805 10.547814 6.047814 6.851428 37 H 4.410464 8.649409 11.383060 6.625179 7.512203 38 H 6.753030 10.705048 12.721807 8.011592 9.059316 39 H 7.106787 9.642595 9.787457 5.758535 7.679978 40 H 4.915184 7.283279 7.966874 3.581694 5.776637 41 H 6.501268 4.497501 2.583724 2.248422 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889358 43 H 7.269946 2.557587 4.499282 5.745263 5.020526 44 H 3.696825 2.323806 6.411245 3.345481 2.051440 45 H 3.624967 3.890329 6.706620 2.569228 2.057734 46 H 4.223785 4.805376 5.409615 2.567401 5.213750 47 H 3.538326 4.576942 6.401315 3.903344 5.931481 48 H 4.648435 3.724835 4.678731 3.271879 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688091 0.000000 9 N 9.807038 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152123 10.863051 0.000000 11 C 2.201369 1.318663 5.760556 11.720532 2.082952 12 C 2.440316 3.587320 3.289166 9.910073 3.468046 13 C 3.198289 4.419692 2.953876 9.960635 4.224019 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691023 6.889047 3.133082 10.287442 6.726708 16 C 4.971810 6.463478 1.301537 8.865643 6.189132 17 C 6.463542 8.097473 2.300814 7.744382 7.716036 18 C 5.740915 7.617435 1.376349 6.843735 7.045184 19 C 8.882495 11.095707 6.465056 1.159414 9.992904 20 C 6.220558 8.289059 2.455743 5.377781 7.515889 21 C 7.229095 9.254636 3.729608 4.819514 8.482299 22 C 7.971896 10.079875 4.867801 3.501348 9.181038 23 C 7.830827 10.036745 5.070825 2.586423 9.011779 24 C 6.911000 9.155692 4.228668 3.501567 8.108651 25 C 6.047381 8.245405 2.849236 4.820622 7.316343 26 C 3.621265 4.165704 4.409946 11.310339 4.258541 27 C 4.000677 4.543389 5.167413 11.524347 4.469962 28 C 4.962974 4.962429 6.510102 12.848677 5.124524 29 C 5.550351 5.068326 7.178615 13.908594 5.572784 30 C 5.280033 4.722880 6.658384 13.739974 5.398674 31 C 4.366362 4.258657 5.336320 12.503018 4.761859 32 H 2.094531 2.144697 6.883054 10.891924 1.077440 33 H 3.224362 2.147002 6.088920 12.467789 3.140536 34 H 3.497411 5.417402 1.961281 8.143397 4.744691 35 H 5.063386 5.866727 3.314893 10.914407 6.005896 36 H 7.351121 8.954542 3.340556 7.705691 8.582028 37 H 7.624941 9.511947 4.075904 5.620154 8.858089 38 H 8.841502 10.899571 5.825722 3.483165 10.018487 39 H 7.088700 9.347352 4.861794 3.484090 8.221024 40 H 5.505060 7.690726 2.492029 5.631990 6.768367 41 H 3.954443 4.918942 4.919411 10.749318 4.542461 42 H 6.461712 5.754149 8.247089 14.916443 6.338563 43 H 6.035296 5.191628 7.413519 14.629792 6.057138 44 H 3.283768 3.899719 3.763642 10.633753 4.107086 45 H 2.618467 4.195366 2.695700 8.930886 3.814511 46 H 5.622655 7.074741 2.924626 9.531941 6.711147 47 H 6.651942 7.841405 3.442840 10.486345 7.718221 48 H 5.879873 6.795542 4.132805 11.228149 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892109 2.503807 1.499649 2.477763 17 C 7.054202 4.644515 4.772227 3.903889 4.682934 18 C 6.703049 4.263529 4.238388 3.656512 4.326010 19 C 10.730358 8.835948 8.881156 8.881420 9.192115 20 C 7.544429 5.242693 5.249813 4.912713 5.438185 21 C 8.531381 6.310015 6.508875 6.131034 6.725123 22 C 9.485474 7.381159 7.567844 7.321310 7.829408 23 C 9.563983 7.548623 7.585021 7.508314 7.869314 24 C 8.698314 6.686755 6.541373 6.558235 6.809052 25 C 7.652518 5.486588 5.287182 5.200070 5.508857 26 C 3.289657 2.527684 1.516853 2.516191 3.004261 27 C 4.022741 3.635860 2.525835 3.555049 3.567975 28 C 4.603250 4.771022 3.793505 4.696189 4.572088 29 C 4.614907 5.106163 4.334264 5.072573 5.081124 30 C 3.982036 4.384013 3.832055 4.406799 4.702403 31 C 3.266209 3.081922 2.546903 3.134062 3.707940 32 H 3.123155 4.454100 5.118970 6.635843 7.563621 33 H 1.077243 2.824366 3.702394 4.709083 5.898163 34 H 4.704720 2.636491 1.919519 2.479500 3.009346 35 H 4.634416 2.753576 2.157479 1.089607 2.153863 36 H 7.918815 5.584712 5.821970 4.936893 5.688610 37 H 8.707661 6.489555 6.815500 6.306821 7.009118 38 H 10.311811 8.253950 8.534813 8.253649 8.805277 39 H 9.001674 7.130969 6.869973 7.025346 7.144847 40 H 7.109993 4.979844 4.552376 4.566395 4.737582 41 H 4.531316 3.894747 2.722406 3.780364 3.654288 42 H 5.438293 6.153167 5.413616 6.115858 6.037374 43 H 4.437384 5.042180 4.676268 5.095393 5.453632 44 H 2.639230 1.086291 2.183263 2.663873 4.134555 45 H 3.272441 1.087349 2.157230 2.846463 4.213117 46 H 6.183671 4.175039 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714139 3.015033 2.496365 3.708427 1.398899 22 C 5.964676 4.392368 3.763907 2.446755 2.417186 23 C 6.305752 5.195467 4.257321 1.427009 2.791360 24 C 5.521180 4.938355 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192006 5.722772 10.258217 6.734811 27 C 4.828116 7.187911 6.530275 10.534330 7.363073 28 C 6.071574 8.466907 7.874885 11.877203 8.739272 29 C 6.522922 8.911649 8.507851 12.898827 9.517893 30 C 5.829170 8.135096 7.910539 12.682277 9.047107 31 C 4.500107 6.782040 6.560220 11.426415 7.714706 32 H 7.059223 8.501377 7.732728 10.104678 8.038691 33 H 5.474136 7.182640 7.017629 11.440401 8.010778 34 H 2.470335 4.214152 3.203506 7.088256 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825387 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667538 3.396652 39 H 6.157532 5.876054 4.619403 2.667717 3.397226 40 H 3.756318 4.032649 2.677033 4.580277 2.144399 41 H 4.847955 7.102633 6.268689 9.801404 6.920512 42 H 7.580115 9.971411 9.579859 13.921142 10.586347 43 H 6.474607 8.684668 8.601624 13.555063 9.809005 44 H 3.044623 4.662565 4.599617 9.535418 5.744036 45 H 2.631767 3.929849 3.455215 7.854341 4.314548 46 H 2.745161 4.782392 4.140476 8.473124 5.014399 47 H 2.699090 4.526499 4.395800 9.382225 5.560869 48 H 3.427878 5.713614 5.374972 10.150551 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999572 7.885036 6.674438 27 C 8.706650 9.618981 9.369381 8.139034 7.046751 28 C 10.083637 11.000465 10.732926 9.484236 8.412841 29 C 10.820404 11.833985 11.694228 10.505092 9.356403 30 C 10.279640 11.387079 11.407668 10.316502 9.085672 31 C 8.923655 10.050482 10.126491 9.084966 7.825990 32 H 8.966004 9.529685 9.243933 8.345818 7.704994 33 H 8.978231 10.028564 10.214733 9.380371 8.252617 34 H 5.149247 6.027627 5.844139 4.703371 3.517864 35 H 6.802476 8.064208 8.377841 7.511493 6.139663 36 H 2.909836 4.235139 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286420 9.087091 8.705360 7.418595 6.423736 42 H 11.894964 12.899884 12.734361 11.525816 10.396843 43 H 10.990521 12.148171 12.253525 11.212319 9.951654 44 H 6.708001 7.877734 8.206658 7.445512 6.197681 45 H 5.310523 6.356032 6.568142 5.796675 4.630903 46 H 6.362722 7.338457 7.212630 6.061736 4.842029 47 H 6.749206 7.894664 8.044741 7.085149 5.784571 48 H 7.780695 8.868326 8.852752 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137660 5.712888 6.259629 6.255196 33 H 3.393893 4.307494 4.737141 4.448506 3.557993 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234992 8.256591 9.528856 9.938520 9.113535 37 H 8.326264 9.154258 10.513616 11.135772 10.472811 38 H 10.034506 10.646441 12.028834 12.830294 12.335249 39 H 8.101020 8.172758 9.469643 10.584636 10.536090 40 H 5.845609 6.097638 7.445842 8.444684 8.270162 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124758 5.451765 46 H 3.360038 3.611723 4.716611 5.485246 5.324341 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038880 3.795287 4.214907 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717606 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388301 5.246260 0.000000 35 H 2.804266 7.004589 4.399255 3.488743 0.000000 36 H 7.763674 9.348799 8.016706 5.250527 5.199778 37 H 9.098737 9.414869 9.050825 5.696807 6.828837 38 H 10.984104 10.351041 10.832957 7.057641 8.936633 39 H 9.377313 8.350039 9.752833 4.963900 8.038058 40 H 7.067237 7.169676 7.724662 2.690981 5.585009 41 H 3.358322 5.064654 5.006782 3.154351 4.414026 42 H 3.376736 6.943211 5.222276 6.904329 5.947167 43 H 2.129381 6.933914 3.785069 6.532442 4.530477 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130998 4.682282 3.705196 2.395458 3.255557 46 H 4.353274 7.438491 6.391967 2.552899 3.054031 47 H 4.500950 8.579686 6.691638 3.837270 2.508573 48 H 3.199566 7.595273 5.774925 3.652593 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175887 8.844800 10.138249 7.348348 5.422625 42 H 10.993724 12.213776 13.900966 11.566647 9.466201 43 H 9.610349 11.099129 13.062664 11.485661 9.182389 44 H 5.522578 6.719514 8.685177 7.983096 5.777162 45 H 4.826468 5.503181 7.206629 6.318457 4.272209 46 H 5.800012 6.802138 8.358511 6.287336 3.970852 47 H 5.429673 6.936605 8.818322 7.499780 5.133121 48 H 6.718203 8.072399 9.857013 7.990523 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371495 6.436911 6.187922 4.651642 4.331920 47 H 4.720203 6.816431 6.074740 4.766719 4.906401 48 H 3.315800 5.103999 4.705283 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494012490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095491548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000032 -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000095 0.000005723 0.000002176 2 9 0.000002887 0.000004339 0.000002018 3 9 -0.000002743 -0.000002428 -0.000001297 4 8 -0.000001156 -0.000001285 -0.000000628 5 7 0.000004844 -0.000001142 0.000000090 6 7 0.000004652 -0.000003798 -0.000001024 7 7 0.000007226 -0.000002997 -0.000000241 8 7 -0.000001507 0.000001256 0.000000395 9 7 -0.000003698 -0.000007426 -0.000003374 10 6 0.000006292 -0.000004872 -0.000000976 11 6 0.000006495 -0.000000908 0.000000379 12 6 0.000003094 0.000000493 0.000000598 13 6 0.000000462 0.000000756 0.000000299 14 6 -0.000001198 0.000003188 0.000001146 15 6 -0.000004050 0.000003424 0.000000867 16 6 -0.000000932 0.000003109 0.000001115 17 6 -0.000000248 0.000004021 0.000001514 18 6 -0.000001049 0.000001719 0.000000471 19 6 -0.000003092 -0.000006004 -0.000002550 20 6 -0.000001646 -0.000000224 -0.000000248 21 6 -0.000000868 -0.000000025 -0.000000151 22 6 -0.000001423 -0.000001830 -0.000000908 23 6 -0.000002735 -0.000003955 -0.000001895 24 6 -0.000003471 -0.000004220 -0.000002134 25 6 -0.000002889 -0.000002385 -0.000001273 26 6 0.000000147 0.000000906 0.000000350 27 6 -0.000001264 -0.000000867 -0.000000477 28 6 -0.000001361 -0.000000787 -0.000000373 29 6 -0.000000080 0.000001069 0.000000336 30 6 0.000001388 0.000002743 0.000001206 31 6 0.000001458 0.000002592 0.000001219 32 1 0.000006633 -0.000006676 -0.000001812 33 1 0.000006907 0.000000839 0.000001202 34 1 -0.000001296 -0.000001187 -0.000000636 35 1 -0.000000157 0.000004778 0.000001828 36 1 0.000000135 0.000004872 0.000001920 37 1 0.000000167 0.000001602 0.000000636 38 1 -0.000000784 -0.000001701 -0.000000726 39 1 -0.000004433 -0.000005867 -0.000002805 40 1 -0.000003528 -0.000002538 -0.000001387 41 1 -0.000002319 -0.000002254 -0.000001172 42 1 -0.000000191 0.000001051 0.000000383 43 1 0.000002418 0.000004165 0.000001913 44 1 0.000004010 0.000002329 0.000001376 45 1 0.000003151 0.000000085 0.000000424 46 1 -0.000005079 0.000001768 0.000000067 47 1 -0.000005015 0.000005043 0.000001332 48 1 -0.000004253 0.000003504 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000041 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= 9.09D-13 DEPred=-1.99D-11 R=-4.58D-02 Trust test=-4.58D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.41053348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.429034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103208 6.706989 2 9 0 -1.697892 11.030892 3.033323 3 9 0 2.321187 9.169585 -0.074198 4 8 0 1.177295 8.315279 4.492403 5 7 0 1.079634 11.286684 4.980746 6 7 0 2.365477 11.070315 5.325321 7 7 0 2.158483 13.025125 4.211851 8 7 0 -0.480523 7.326297 6.511773 9 7 0 3.577075 4.015038 12.028571 10 6 0 2.968284 12.140117 4.843935 11 6 0 0.977167 12.448417 4.315640 12 6 0 0.046921 10.313801 5.240876 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258144 8.319279 4.395897 15 6 0 -1.262545 7.089608 3.487102 16 6 0 -1.427919 7.895394 5.824338 17 6 0 -2.170528 7.374868 8.072307 18 6 0 -0.877211 7.027837 7.795477 19 6 0 2.820740 4.525169 11.313054 20 6 0 0.069093 6.385300 8.712482 21 6 0 -0.209391 6.270682 10.078582 22 6 0 0.686349 5.659784 10.934059 23 6 0 1.889809 5.153203 10.432546 24 6 0 2.181382 5.264874 9.070375 25 6 0 1.275714 5.875515 8.223212 26 6 0 0.192787 9.629637 2.811921 27 6 0 1.221355 9.171551 1.995042 28 6 0 1.317748 9.627884 0.693663 29 6 0 0.424147 10.533364 0.153404 30 6 0 -0.604209 11.000366 0.960198 31 6 0 -0.697877 10.542423 2.259059 32 1 0 4.028992 12.289462 4.959996 33 1 0 0.037360 12.824350 3.947008 34 1 0 0.991753 7.853979 5.328305 35 1 0 -2.085136 8.975115 4.125327 36 1 0 -2.727354 7.232249 8.982039 37 1 0 -1.127613 6.672426 10.482501 38 1 0 0.464457 5.577856 11.987992 39 1 0 3.110700 4.872371 8.683969 40 1 0 1.494920 5.956742 7.169174 41 1 0 1.937661 8.464631 2.381729 42 1 0 0.534648 10.864800 -0.868129 43 1 0 -1.328728 11.713604 0.596343 44 1 0 -0.907550 10.831515 5.209491 45 1 0 0.199172 9.921044 6.243318 46 1 0 -0.412147 6.452165 3.721674 47 1 0 -2.178093 6.518172 3.627613 48 1 0 -1.197703 7.387436 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647024 4.215468 4.784577 0.000000 5 N 5.382615 3.401843 5.619255 3.012850 0.000000 6 N 6.202037 4.665381 5.724469 3.113801 1.348681 7 N 7.487686 4.498614 5.767312 4.819138 2.185702 8 N 2.551100 5.225478 7.390691 2.793618 4.523582 9 N 9.328367 12.568292 13.214523 9.002490 10.430047 10 C 7.364425 5.126587 5.781940 4.237995 2.077032 11 C 6.296976 3.287804 5.641614 4.141754 1.342568 12 C 3.966841 2.903770 5.893346 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789334 2.437354 3.822663 15 C 3.752973 3.991135 5.463726 2.909591 5.033113 16 C 1.731160 4.206423 7.104371 2.955925 4.301199 17 C 1.711866 6.243496 9.474284 4.990792 5.951773 18 C 2.538383 6.275036 8.760629 4.097414 5.467150 19 C 8.171579 11.458464 12.308114 7.974153 9.425904 20 C 3.975438 7.546960 9.488410 4.770954 6.242645 21 C 4.688188 8.631969 10.857551 6.108082 7.267034 22 C 6.059615 9.846575 11.669325 6.984813 8.201135 23 C 6.749029 10.107785 11.256513 6.766956 8.246095 24 C 6.283988 9.205527 9.944321 5.592046 7.362140 25 C 4.971898 7.896530 8.988377 4.458819 6.311321 26 C 5.204124 2.363726 3.615442 2.349642 2.869861 27 C 6.352222 3.613472 2.343372 2.640446 3.661735 28 C 7.503065 4.066513 1.344076 4.021578 4.602977 29 C 7.740950 3.611719 2.347437 4.930928 4.929542 30 C 6.833863 2.344125 3.602732 4.781205 4.368308 31 C 5.531240 1.355772 4.055061 3.669369 3.334824 32 H 8.283932 6.171975 6.163874 4.913751 3.115238 33 H 6.208863 2.657520 5.894343 4.682801 2.125880 34 H 4.138694 4.753305 5.717102 0.972602 3.451374 35 H 2.844896 2.359798 6.090116 3.348669 4.011342 36 H 2.442362 7.132790 10.547819 6.047815 6.851419 37 H 4.410462 8.649376 11.383055 6.625168 7.512166 38 H 6.753029 10.705020 12.721808 8.011584 9.059286 39 H 7.106787 9.642600 9.787486 5.758550 7.680007 40 H 4.915183 7.283290 7.966902 3.581716 5.776674 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889341 43 H 7.269938 2.557587 4.499282 5.745264 5.020504 44 H 3.696801 2.323811 6.411250 3.345480 2.051439 45 H 3.624975 3.890332 6.706613 2.569224 2.057735 46 H 4.223784 4.805383 5.409634 2.567400 5.213755 47 H 3.538332 4.576944 6.401322 3.903343 5.931480 48 H 4.648439 3.724845 4.678735 3.271869 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850264 6.688097 0.000000 9 N 9.807062 12.012292 7.606812 0.000000 10 C 1.318932 1.355930 6.152139 10.863080 0.000000 11 C 2.201369 1.318663 5.760553 11.720525 2.082952 12 C 2.440317 3.587320 3.289158 9.910055 3.468047 13 C 3.198278 4.419700 2.953875 9.960631 4.224015 14 C 4.643562 5.818265 2.463258 10.008174 5.715089 15 C 5.691013 6.889054 3.133084 10.287448 6.726704 16 C 4.971820 6.463477 1.301537 8.865643 6.189140 17 C 6.463560 8.097460 2.300814 7.744380 7.716046 18 C 5.740935 7.617433 1.376349 6.843734 7.045199 19 C 8.882519 11.095716 6.465056 1.159414 9.992932 20 C 6.220580 8.289060 2.455743 5.377781 7.515909 21 C 7.229102 9.254613 3.729606 4.819514 8.482300 22 C 7.971905 10.079857 4.867800 3.501348 9.181043 23 C 7.830851 10.036752 5.070825 2.586423 9.011805 24 C 6.911040 9.155724 4.228669 3.501567 8.108697 25 C 6.047421 8.245436 2.849238 4.820622 7.316388 26 C 3.621231 4.165706 4.409947 11.310339 4.258517 27 C 4.000635 4.543401 5.167418 11.524354 4.469937 28 C 4.962923 4.962432 6.510107 12.848686 5.124484 29 C 5.550298 5.068312 7.178618 13.908598 5.572734 30 C 5.279984 4.722856 6.658383 13.739971 5.398625 31 C 4.366323 4.258639 5.336318 12.503013 4.761821 32 H 2.094531 2.144697 6.883076 10.891972 1.077440 33 H 3.224362 2.147002 6.088909 12.467767 3.140536 34 H 3.497420 5.417424 1.961285 8.143397 4.744709 35 H 5.063379 5.866717 3.314892 10.914406 6.005887 36 H 7.351141 8.954525 3.340556 7.705688 8.582037 37 H 7.624934 9.511902 4.075900 5.620154 8.858072 38 H 8.841503 10.899537 5.825720 3.483165 10.018481 39 H 7.088751 9.347404 4.861797 3.484090 8.221087 40 H 5.505116 7.690782 2.492034 5.631990 6.768431 41 H 3.954410 4.918966 4.919418 10.749331 4.542449 42 H 6.461656 5.754133 8.247092 14.916450 6.338508 43 H 6.035247 5.191593 7.413517 14.629787 6.057084 44 H 3.283771 3.899715 3.763621 10.633723 4.107086 45 H 2.618477 4.195364 2.695694 8.930861 3.814517 46 H 5.622650 7.074759 2.924625 9.531947 6.711153 47 H 6.651936 7.841408 3.442846 10.486359 7.718218 48 H 5.879851 6.795546 4.132805 11.228153 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866824 3.896902 2.549982 1.529058 0.000000 16 C 5.365690 2.892105 2.503807 1.499649 2.477764 17 C 7.054178 4.644503 4.772224 3.903888 4.682938 18 C 6.703035 4.263516 4.238385 3.656512 4.326013 19 C 10.730350 8.835931 8.881152 8.881421 9.192121 20 C 7.544416 5.242677 5.249809 4.912712 5.438189 21 C 8.531344 6.309985 6.508862 6.131031 6.725130 22 C 9.485441 7.381130 7.567833 7.321307 7.829416 23 C 9.563974 7.548605 7.585017 7.508314 7.869319 24 C 8.698329 6.686752 6.541377 6.558237 6.809054 25 C 7.652535 5.486587 5.287187 5.200073 5.508858 26 C 3.289672 2.527683 1.516852 2.516192 3.004266 27 C 4.022767 3.635859 2.525835 3.555051 3.567981 28 C 4.603273 4.771020 3.793505 4.696191 4.572096 29 C 4.614918 5.106160 4.334264 5.072575 5.081135 30 C 3.982034 4.384010 3.832055 4.406800 4.702412 31 C 3.266208 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824365 3.702414 4.709087 5.898181 34 H 4.704739 2.636489 1.919519 2.479501 3.009344 35 H 4.634409 2.753579 2.157480 1.089607 2.153863 36 H 7.918786 5.584699 5.821966 4.936893 5.688615 37 H 8.707603 6.489513 6.815481 6.306815 7.009127 38 H 10.311764 8.253914 8.534797 8.253646 8.805286 39 H 9.001708 7.130975 6.869983 7.025350 7.144847 40 H 7.110033 4.979860 4.552392 4.566401 4.737579 41 H 4.531348 3.894746 2.722407 3.780366 3.654292 42 H 5.438302 6.153163 5.413616 6.115861 6.037385 43 H 4.437373 5.042177 4.676267 5.095394 5.453642 44 H 2.639224 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213119 46 H 6.183690 4.175039 2.772094 2.157869 1.088363 47 H 6.752544 4.686161 3.498511 2.163458 1.088352 48 H 5.818387 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828119 7.187912 6.530278 10.534337 7.363077 28 C 6.071576 8.466909 7.874888 11.877212 8.739277 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135090 7.910535 12.682274 9.047104 31 C 4.500105 6.782032 6.560214 11.426410 7.714700 32 H 7.059235 8.501398 7.732753 10.104725 8.038724 33 H 5.474122 7.182598 7.017600 11.440377 8.010750 34 H 2.470339 4.214156 3.203510 7.088258 3.802759 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721970 4.570560 2.155809 38 H 6.851474 5.050247 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847960 7.102638 6.268696 9.801416 6.920520 42 H 7.580116 9.971409 9.579859 13.921148 10.586349 43 H 6.474604 8.684658 8.601617 13.555058 9.808998 44 H 3.044606 4.662535 4.599588 9.535388 5.744006 45 H 2.631772 3.929846 3.455205 7.854318 4.314531 46 H 2.745159 4.782393 4.140477 8.473129 5.014402 47 H 2.699093 4.526509 4.395809 9.382238 5.560880 48 H 3.427879 5.713618 5.374974 10.150554 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999571 7.885044 6.674446 27 C 8.706646 9.618980 9.369387 8.139049 7.046766 28 C 10.083634 11.000464 10.732934 9.484252 8.412856 29 C 10.820396 11.833979 11.694231 10.505105 9.356416 30 C 10.279626 11.387066 11.407665 10.316509 9.085680 31 C 8.923639 10.050467 10.126485 9.084970 7.825996 32 H 8.966021 9.529708 9.243976 8.345880 7.705052 33 H 8.978176 10.028513 10.214708 9.380372 8.252620 34 H 5.149243 6.027624 5.844140 4.703378 3.517874 35 H 6.802472 8.064204 8.377840 7.511495 6.139665 36 H 2.909837 4.235139 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286422 9.087096 8.705372 7.418614 6.423754 42 H 11.894957 12.899878 12.734365 11.525830 10.396856 43 H 10.990504 12.148155 12.253519 11.212324 9.951660 44 H 6.707955 7.877690 8.206628 7.445496 6.197668 45 H 5.310491 6.356000 6.568119 5.796665 4.630899 46 H 6.362729 7.338464 7.212635 6.061736 4.842028 47 H 6.749224 7.894683 8.044754 7.085155 5.784575 48 H 7.780700 8.868331 8.852755 7.736738 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138614 5.137621 5.712831 6.259561 6.255134 33 H 3.393931 4.307547 4.737198 4.448556 3.558028 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256593 9.528856 9.938517 9.113528 37 H 8.326246 9.154247 10.513605 11.135756 10.472788 38 H 10.034492 10.646436 12.028829 12.830283 12.335230 39 H 8.101034 8.172780 9.469667 10.584657 10.536106 40 H 5.845628 6.097662 7.445867 8.444706 8.270180 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197666 5.176233 5.237015 4.263451 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360049 3.611737 4.716628 5.485264 5.324356 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664147 3.038881 3.795292 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717560 0.000000 33 H 2.932054 4.152755 0.000000 34 H 4.416203 5.388319 5.246278 0.000000 35 H 2.804264 7.004579 4.399249 3.488746 0.000000 36 H 7.763665 9.348821 8.016656 5.250531 5.199777 37 H 9.098712 9.414868 9.050746 5.696799 6.828828 38 H 10.984084 10.351053 10.832890 7.057635 8.936627 39 H 9.377325 8.350119 9.752856 4.963911 8.038062 40 H 7.067253 7.169751 7.724693 2.691001 5.585014 41 H 3.358322 5.064628 5.006835 3.154354 4.414025 42 H 3.376736 6.943136 5.222325 6.904331 5.947166 43 H 2.129381 6.933848 3.785091 6.532442 4.530475 44 H 2.971967 5.153378 2.541281 3.533721 2.451191 45 H 4.130997 4.682290 3.705187 2.395452 3.255569 46 H 4.353286 7.438493 6.391993 2.552896 3.054031 47 H 4.500953 8.579681 6.691646 3.837272 2.508571 48 H 3.199576 7.595252 5.774953 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175893 8.844796 10.138249 7.348373 5.422653 42 H 10.993721 12.213760 13.900955 11.566670 9.466225 43 H 9.610338 11.099102 13.062641 11.485674 9.182405 44 H 5.522546 6.719456 8.685126 7.983090 5.777165 45 H 4.826465 5.503140 7.206590 6.318455 4.272220 46 H 5.800013 6.802146 8.358520 6.287334 3.970844 47 H 5.429684 6.936627 8.818344 7.499782 5.133116 48 H 6.718208 8.072405 9.857020 7.990522 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715571 0.000000 45 H 4.478321 7.181636 6.118503 1.767085 0.000000 46 H 3.371508 6.436930 6.187936 4.651637 4.331919 47 H 4.720207 6.816439 6.074746 4.766712 4.906408 48 H 3.315796 5.104011 4.705298 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6499878619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101357551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000029 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000138 0.000005677 0.000002263 2 9 0.000002901 0.000004269 0.000002027 3 9 -0.000002780 -0.000002429 -0.000001240 4 8 -0.000000993 -0.000001384 -0.000000694 5 7 0.000004601 -0.000001460 0.000000144 6 7 0.000004567 -0.000003630 -0.000000797 7 7 0.000007669 -0.000003166 -0.000000299 8 7 -0.000001399 0.000001288 0.000000243 9 7 -0.000003604 -0.000007499 -0.000003298 10 6 0.000006210 -0.000004554 -0.000001171 11 6 0.000006468 -0.000000976 0.000000426 12 6 0.000003203 0.000000675 0.000000624 13 6 0.000000085 0.000000784 0.000000393 14 6 -0.000001084 0.000003185 0.000001034 15 6 -0.000004071 0.000003369 0.000000775 16 6 -0.000000892 0.000003255 0.000001107 17 6 -0.000000277 0.000004070 0.000001563 18 6 -0.000001158 0.000001712 0.000000572 19 6 -0.000003290 -0.000005851 -0.000002739 20 6 -0.000001614 -0.000000263 -0.000000319 21 6 -0.000000876 -0.000000036 -0.000000096 22 6 -0.000001375 -0.000001915 -0.000000865 23 6 -0.000002643 -0.000004015 -0.000001840 24 6 -0.000003415 -0.000004223 -0.000002008 25 6 -0.000002961 -0.000002324 -0.000001271 26 6 0.000000138 0.000000810 0.000000374 27 6 -0.000001278 -0.000000860 -0.000000507 28 6 -0.000001361 -0.000000699 -0.000000559 29 6 -0.000000066 0.000000977 0.000000444 30 6 0.000001356 0.000002740 0.000001242 31 6 0.000001448 0.000002663 0.000001143 32 1 0.000006555 -0.000006752 -0.000001777 33 1 0.000006815 0.000000937 0.000001145 34 1 -0.000001372 -0.000001184 -0.000000605 35 1 -0.000000084 0.000004770 0.000001828 36 1 0.000000125 0.000004866 0.000001863 37 1 0.000000164 0.000001548 0.000000619 38 1 -0.000000785 -0.000001716 -0.000000775 39 1 -0.000004450 -0.000005845 -0.000002796 40 1 -0.000003521 -0.000002518 -0.000001416 41 1 -0.000002286 -0.000002297 -0.000001135 42 1 -0.000000188 0.000001047 0.000000390 43 1 0.000002430 0.000004165 0.000001899 44 1 0.000004146 0.000002380 0.000001430 45 1 0.000003132 0.000000059 0.000000396 46 1 -0.000005060 0.000001769 0.000000070 47 1 -0.000005014 0.000005068 0.000001353 48 1 -0.000004254 0.000003512 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007669 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000045 Search for a local minimum. Step number 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= 2.86D-11 DEPred=-1.43D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.96853452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14632 -0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 0.00000 0.00000 0.00000 0.00000 1.24383 D6 -0.85098 -0.00000 0.00000 0.00000 0.00000 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00003 -0.00003 2.79721 D16 0.75027 -0.00000 0.00000 -0.00003 -0.00003 0.75024 D17 1.70802 -0.00000 0.00000 -0.00003 -0.00003 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00003 -0.00003 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00003 -0.00003 -2.47757 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00288 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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D47 -1.02144 -0.00000 0.00000 -0.00001 -0.00001 -1.02144 D48 0.08549 -0.00000 0.00000 0.00000 0.00000 0.08549 D49 -3.06279 -0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 -0.00000 0.00000 0.00000 0.00000 2.17400 D51 -0.97428 -0.00000 0.00000 -0.00000 -0.00000 -0.97428 D52 -2.00618 0.00000 0.00000 0.00000 0.00000 -2.00618 D53 1.12873 0.00000 0.00000 -0.00000 -0.00000 1.12873 D54 1.02062 0.00000 0.00000 -0.00000 -0.00000 1.02061 D55 3.11470 0.00000 0.00000 -0.00001 -0.00001 3.11470 D56 -1.07335 0.00000 0.00000 -0.00001 -0.00001 -1.07335 D57 -1.10455 0.00000 0.00000 -0.00001 -0.00001 -1.10456 D58 0.98953 0.00000 0.00000 -0.00001 -0.00001 0.98953 D59 3.08467 0.00000 0.00000 -0.00001 -0.00001 3.08466 D60 3.09661 -0.00000 0.00000 -0.00001 -0.00001 3.09660 D61 -1.09249 -0.00000 0.00000 -0.00001 -0.00001 -1.09250 D62 1.00264 -0.00000 0.00000 -0.00001 -0.00001 1.00264 D63 2.29996 0.00000 0.00000 0.00001 0.00001 2.29996 D64 -0.85170 0.00000 0.00000 -0.00000 -0.00000 -0.85170 D65 -1.84298 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D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.624379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103210 6.706996 2 9 0 -1.697901 11.030893 3.033311 3 9 0 2.321180 9.169565 -0.074197 4 8 0 1.177292 8.315296 4.492411 5 7 0 1.079637 11.286691 4.980748 6 7 0 2.365470 11.070325 5.325367 7 7 0 2.158519 13.025106 4.211839 8 7 0 -0.480522 7.326309 6.511778 9 7 0 3.577084 4.015029 12.028558 10 6 0 2.968296 12.140110 4.843970 11 6 0 0.977197 12.448408 4.315609 12 6 0 0.046913 10.313820 5.240872 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258148 8.319290 4.395903 15 6 0 -1.262549 7.089618 3.487110 16 6 0 -1.427920 7.895406 5.824345 17 6 0 -2.170529 7.374866 8.072311 18 6 0 -0.877210 7.027841 7.795481 19 6 0 2.820747 4.525162 11.313045 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209402 6.270648 10.078577 22 6 0 0.686340 5.659747 10.934051 23 6 0 1.889814 5.153199 10.432540 24 6 0 2.181400 5.264905 9.070374 25 6 0 1.275730 5.875548 8.223215 26 6 0 0.192781 9.629640 2.811920 27 6 0 1.221348 9.171548 1.995044 28 6 0 1.317740 9.627870 0.693661 29 6 0 0.424137 10.533344 0.153395 30 6 0 -0.604218 11.000351 0.960185 31 6 0 -0.697885 10.542419 2.259050 32 1 0 4.029002 12.289452 4.960058 33 1 0 0.037402 12.824337 3.946941 34 1 0 0.991748 7.853998 5.328314 35 1 0 -2.085141 8.975125 4.125334 36 1 0 -2.727356 7.232242 8.982042 37 1 0 -1.127636 6.672364 10.482496 38 1 0 0.464437 5.577792 11.987980 39 1 0 3.110729 4.872426 8.683971 40 1 0 1.494947 5.956801 7.169182 41 1 0 1.937655 8.464631 2.381737 42 1 0 0.534638 10.864771 -0.868141 43 1 0 -1.328739 11.713585 0.596324 44 1 0 -0.907554 10.831541 5.209474 45 1 0 0.199150 9.921067 6.243318 46 1 0 -0.412147 6.452179 3.721678 47 1 0 -2.178094 6.518178 3.627628 48 1 0 -1.197716 7.387444 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647022 4.215468 4.784576 0.000000 5 N 5.382623 3.401862 5.619263 3.012839 0.000000 6 N 6.202027 4.665410 5.724520 3.113802 1.348681 7 N 7.487705 4.498643 5.767301 4.819112 2.185702 8 N 2.551100 5.225485 7.390683 2.793615 4.523580 9 N 9.328368 12.568305 13.214507 9.002489 10.430050 10 C 7.364425 5.126621 5.781977 4.237982 2.077032 11 C 6.297002 3.287823 5.641586 4.141728 1.342568 12 C 3.966849 2.903772 5.893349 2.414963 1.442450 13 C 3.993453 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822664 15 C 3.752969 3.991130 5.463717 2.909595 5.033112 16 C 1.731159 4.206429 7.104367 2.955923 4.301199 17 C 1.711866 6.243511 9.474280 4.990791 5.951782 18 C 2.538383 6.275048 8.760622 4.097412 5.467155 19 C 8.171580 11.458477 12.308099 7.974152 9.425907 20 C 3.975438 7.546973 9.488401 4.770952 6.242649 21 C 4.688189 8.631995 10.857549 6.108089 7.267061 22 C 6.059615 9.846599 11.669321 6.984819 8.201159 23 C 6.749030 10.107798 11.256499 6.766954 8.246099 24 C 6.283989 9.205528 9.944299 5.592036 7.362122 25 C 4.971899 7.896529 8.988356 4.458806 6.311300 26 C 5.204127 2.363726 3.615442 2.349641 2.869869 27 C 6.352222 3.613472 2.343372 2.640445 3.661740 28 C 7.503066 4.066513 1.344076 4.021577 4.602988 29 C 7.740953 3.611719 2.347437 4.930927 4.929559 30 C 6.833870 2.344125 3.602732 4.781205 4.368328 31 C 5.531248 1.355772 4.055061 3.669369 3.334841 32 H 8.283924 6.172013 6.163933 4.913742 3.115238 33 H 6.208905 2.657524 5.894280 4.682770 2.125880 34 H 4.138690 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359800 6.090117 3.348669 4.011346 36 H 2.442361 7.132806 10.547814 6.047814 6.851431 37 H 4.410463 8.649412 11.383062 6.625181 7.512210 38 H 6.753030 10.705051 12.721809 8.011594 9.059321 39 H 7.106787 9.642593 9.787455 5.758533 7.679973 40 H 4.915184 7.283277 7.966872 3.581690 5.776630 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970624 5.889359 43 H 7.269947 2.557587 4.499282 5.745263 5.020527 44 H 3.696828 2.323806 6.411244 3.345481 2.051440 45 H 3.624970 3.890329 6.706620 2.569228 2.057734 46 H 4.223783 4.805376 5.409614 2.567401 5.213750 47 H 3.538323 4.576942 6.401314 3.903344 5.931481 48 H 4.648434 3.724834 4.678730 3.271879 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850247 6.688090 0.000000 9 N 9.807037 12.012282 7.606812 0.000000 10 C 1.318932 1.355930 6.152122 10.863051 0.000000 11 C 2.201369 1.318663 5.760555 11.720532 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468046 13 C 3.198289 4.419692 2.953876 9.960636 4.224019 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691023 6.889047 3.133083 10.287443 6.726708 16 C 4.971810 6.463478 1.301537 8.865644 6.189133 17 C 6.463544 8.097476 2.300814 7.744382 7.716039 18 C 5.740916 7.617436 1.376349 6.843735 7.045185 19 C 8.882495 11.095707 6.465057 1.159414 9.992904 20 C 6.220558 8.289060 2.455743 5.377781 7.515889 21 C 7.229099 9.254641 3.729608 4.819514 8.482303 22 C 7.971899 10.079879 4.867802 3.501349 9.181041 23 C 7.830827 10.036745 5.070826 2.586423 9.011779 24 C 6.910996 9.155688 4.228668 3.501567 8.108646 25 C 6.047377 8.245401 2.849236 4.820622 7.316339 26 C 3.621266 4.165705 4.409946 11.310340 4.258541 27 C 4.000677 4.543389 5.167413 11.524347 4.469963 28 C 4.962974 4.962429 6.510102 12.848677 5.124524 29 C 5.550352 5.068326 7.178615 13.908594 5.572785 30 C 5.280033 4.722881 6.658384 13.739974 5.398675 31 C 4.366363 4.258658 5.336320 12.503018 4.761860 32 H 2.094531 2.144697 6.883053 10.891923 1.077440 33 H 3.224362 2.147002 6.088920 12.467790 3.140536 34 H 3.497411 5.417401 1.961281 8.143397 4.744691 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351124 8.954545 3.340556 7.705691 8.582031 37 H 7.624948 9.511955 4.075905 5.620154 8.858097 38 H 8.841508 10.899577 5.825722 3.483166 10.018493 39 H 7.088694 9.347345 4.861794 3.484090 8.221017 40 H 5.505052 7.690718 2.492029 5.631990 6.768359 41 H 3.954443 4.918942 4.919411 10.749318 4.542461 42 H 6.461713 5.754150 8.247089 14.916444 6.338564 43 H 6.035297 5.191629 7.413519 14.629792 6.057139 44 H 3.283768 3.899719 3.763642 10.633754 4.107086 45 H 2.618467 4.195366 2.695699 8.930886 3.814511 46 H 5.622654 7.074741 2.924626 9.531942 6.711147 47 H 6.651942 7.841405 3.442840 10.486346 7.718221 48 H 5.879873 6.795542 4.132806 11.228150 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892110 2.503807 1.499649 2.477763 17 C 7.054205 4.644517 4.772227 3.903889 4.682933 18 C 6.703050 4.263530 4.238388 3.656512 4.326010 19 C 10.730359 8.835949 8.881156 8.881421 9.192116 20 C 7.544429 5.242694 5.249813 4.912713 5.438185 21 C 8.531385 6.310018 6.508876 6.131034 6.725122 22 C 9.485478 7.381162 7.567845 7.321310 7.829408 23 C 9.563984 7.548623 7.585021 7.508314 7.869314 24 C 8.698311 6.686753 6.541372 6.558235 6.809053 25 C 7.652515 5.486585 5.287180 5.200070 5.508858 26 C 3.289656 2.527684 1.516853 2.516191 3.004261 27 C 4.022740 3.635860 2.525835 3.555049 3.567974 28 C 4.603250 4.771022 3.793505 4.696188 4.572087 29 C 4.614907 5.106163 4.334264 5.072573 5.081124 30 C 3.982036 4.384013 3.832055 4.406799 4.702402 31 C 3.266209 3.081922 2.546903 3.134062 3.707940 32 H 3.123155 4.454100 5.118971 6.635843 7.563621 33 H 1.077243 2.824366 3.702394 4.709083 5.898163 34 H 4.704719 2.636491 1.919518 2.479500 3.009346 35 H 4.634416 2.753576 2.157479 1.089607 2.153863 36 H 7.918818 5.584715 5.821971 4.936893 5.688609 37 H 8.707669 6.489560 6.815503 6.306822 7.009117 38 H 10.311817 8.253954 8.534815 8.253650 8.805276 39 H 9.001669 7.130965 6.869971 7.025346 7.144849 40 H 7.109986 4.979839 4.552373 4.566395 4.737585 41 H 4.531315 3.894747 2.722406 3.780364 3.654288 42 H 5.438293 6.153167 5.413616 6.115858 6.037373 43 H 4.437385 5.042180 4.676268 5.095392 5.453632 44 H 2.639230 1.086291 2.183263 2.663873 4.134555 45 H 3.272441 1.087349 2.157230 2.846463 4.213117 46 H 6.183671 4.175039 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258217 6.734811 27 C 4.828116 7.187911 6.530275 10.534330 7.363073 28 C 6.071574 8.466908 7.874885 11.877204 8.739272 29 C 6.522922 8.911649 8.507851 12.898828 9.517893 30 C 5.829170 8.135097 7.910539 12.682277 9.047108 31 C 4.500107 6.782041 6.560220 11.426416 7.714706 32 H 7.059223 8.501379 7.732728 10.104677 8.038691 33 H 5.474137 7.182643 7.017631 11.440401 8.010779 34 H 2.470335 4.214153 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718479 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756318 4.032650 2.677033 4.580277 2.144399 41 H 4.847955 7.102633 6.268689 9.801404 6.920512 42 H 7.580114 9.971411 9.579859 13.921143 10.586347 43 H 6.474607 8.684668 8.601624 13.555064 9.809005 44 H 3.044624 4.662568 4.599618 9.535419 5.744037 45 H 2.631767 3.929851 3.455216 7.854342 4.314549 46 H 2.745161 4.782391 4.140476 8.473125 5.014399 47 H 2.699090 4.526497 4.395799 9.382225 5.560869 48 H 3.427878 5.713613 5.374972 10.150552 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999572 7.885035 6.674436 27 C 8.706651 9.618983 9.369381 8.139033 7.046750 28 C 10.083638 11.000466 10.732927 9.484235 8.412839 29 C 10.820406 11.833987 11.694228 10.505091 9.356402 30 C 10.279642 11.387080 11.407668 10.316501 9.085671 31 C 8.923657 10.050483 10.126491 9.084965 7.825989 32 H 8.966008 9.529689 9.243932 8.345813 7.704989 33 H 8.978235 10.028568 10.214733 9.380368 8.252614 34 H 5.149249 6.027628 5.844139 4.703371 3.517863 35 H 6.802477 8.064209 8.377842 7.511493 6.139663 36 H 2.909836 4.235139 5.267317 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286421 9.087092 8.705361 7.418594 6.423734 42 H 11.894965 12.899885 12.734361 11.525815 10.396842 43 H 10.990523 12.148173 12.253526 11.212318 9.951653 44 H 6.708005 7.877737 8.206659 7.445511 6.197679 45 H 5.310526 6.356035 6.568143 5.796673 4.630901 46 H 6.362722 7.338457 7.212631 6.061738 4.842031 47 H 6.749204 7.894663 8.044742 7.085151 5.784574 48 H 7.780695 8.868326 8.852752 7.736739 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138647 5.137660 5.712889 6.259630 6.255197 33 H 3.393892 4.307493 4.737140 4.448506 3.557992 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038916 36 H 7.234993 8.256592 9.528856 9.938520 9.113536 37 H 8.326267 9.154260 10.513618 11.135775 10.472814 38 H 10.034508 10.646443 12.028836 12.830296 12.335251 39 H 8.101018 8.172756 9.469641 10.584634 10.536088 40 H 5.845607 6.097635 7.445839 8.444681 8.270159 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360038 3.611722 4.716610 5.485245 5.324341 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795286 4.214906 3.949876 31 32 33 34 35 31 C 0.000000 32 H 5.717607 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388300 5.246259 0.000000 35 H 2.804266 7.004589 4.399255 3.488743 0.000000 36 H 7.763675 9.348801 8.016710 5.250528 5.199778 37 H 9.098740 9.414877 9.050832 5.696810 6.828838 38 H 10.984106 10.351047 10.832962 7.057643 8.936633 39 H 9.377311 8.350031 9.752829 4.963898 8.038058 40 H 7.067235 7.169667 7.724657 2.690978 5.585008 41 H 3.358322 5.064654 5.006781 3.154351 4.414026 42 H 3.376736 6.943213 5.222275 6.904329 5.947167 43 H 2.129381 6.933916 3.785069 6.532442 4.530477 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682282 3.705197 2.395458 3.255556 46 H 4.353274 7.438491 6.391966 2.552899 3.054031 47 H 4.500949 8.579686 6.691638 3.837270 2.508573 48 H 3.199566 7.595274 5.774924 3.652593 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175888 8.844802 10.138250 7.348346 5.422622 42 H 10.993724 12.213779 13.900968 11.566645 9.466199 43 H 9.610350 11.099132 13.062666 11.485659 9.182386 44 H 5.522581 6.719520 8.685182 7.983093 5.777158 45 H 4.826471 5.503187 7.206633 6.318454 4.272203 46 H 5.800010 6.802137 8.358511 6.287338 3.970855 47 H 5.429671 6.936602 8.818320 7.499783 5.133125 48 H 6.718202 8.072398 9.857013 7.990525 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371495 6.436910 6.187921 4.651642 4.331921 47 H 4.720203 6.816430 6.074739 4.766719 4.906401 48 H 3.315800 5.103998 4.705283 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493343048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094822118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000032 -0.000002 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1268 224. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000094 0.000005726 0.000002172 2 9 0.000002895 0.000004340 0.000002006 3 9 -0.000002742 -0.000002428 -0.000001301 4 8 -0.000001167 -0.000001287 -0.000000597 5 7 0.000004905 -0.000001055 0.000000029 6 7 0.000004744 -0.000003855 -0.000000954 7 7 0.000007142 -0.000003073 -0.000000253 8 7 -0.000001509 0.000001224 0.000000398 9 7 -0.000003691 -0.000007429 -0.000003360 10 6 0.000006258 -0.000004891 -0.000000963 11 6 0.000006432 -0.000000800 0.000000366 12 6 0.000003079 0.000000462 0.000000598 13 6 0.000000462 0.000000752 0.000000276 14 6 -0.000001191 0.000003180 0.000001154 15 6 -0.000004050 0.000003422 0.000000868 16 6 -0.000000948 0.000003113 0.000001123 17 6 -0.000000237 0.000004011 0.000001486 18 6 -0.000001042 0.000001735 0.000000493 19 6 -0.000003110 -0.000005989 -0.000002581 20 6 -0.000001650 -0.000000212 -0.000000250 21 6 -0.000000860 -0.000000027 -0.000000150 22 6 -0.000001416 -0.000001835 -0.000000921 23 6 -0.000002734 -0.000003953 -0.000001907 24 6 -0.000003475 -0.000004222 -0.000002113 25 6 -0.000002881 -0.000002398 -0.000001258 26 6 0.000000165 0.000000911 0.000000325 27 6 -0.000001255 -0.000000872 -0.000000489 28 6 -0.000001359 -0.000000797 -0.000000351 29 6 -0.000000082 0.000001077 0.000000337 30 6 0.000001386 0.000002747 0.000001198 31 6 0.000001438 0.000002603 0.000001222 32 1 0.000006650 -0.000006689 -0.000001806 33 1 0.000006918 0.000000828 0.000001213 34 1 -0.000001290 -0.000001190 -0.000000632 35 1 -0.000000155 0.000004778 0.000001828 36 1 0.000000133 0.000004873 0.000001926 37 1 0.000000165 0.000001604 0.000000638 38 1 -0.000000784 -0.000001697 -0.000000727 39 1 -0.000004441 -0.000005864 -0.000002803 40 1 -0.000003527 -0.000002537 -0.000001393 41 1 -0.000002332 -0.000002245 -0.000001178 42 1 -0.000000192 0.000001054 0.000000377 43 1 0.000002418 0.000004167 0.000001911 44 1 0.000004027 0.000002327 0.000001376 45 1 0.000003157 0.000000090 0.000000435 46 1 -0.000005079 0.000001770 0.000000068 47 1 -0.000005015 0.000005044 0.000001334 48 1 -0.000004254 0.000003508 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007429 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000048 Search for a local minimum. Step number 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= 5.00D-12 DEPred=-1.62D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.37063402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 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1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.759289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103205 6.706988 2 9 0 -1.697891 11.030893 3.033325 3 9 0 2.321186 9.169586 -0.074200 4 8 0 1.177295 8.315276 4.492402 5 7 0 1.079635 11.286682 4.980746 6 7 0 2.365480 11.070312 5.325316 7 7 0 2.158483 13.025125 4.211852 8 7 0 -0.480523 7.326296 6.511773 9 7 0 3.577076 4.015043 12.028573 10 6 0 2.968285 12.140115 4.843931 11 6 0 0.977167 12.448417 4.315643 12 6 0 0.046923 10.313799 5.240877 13 6 0 0.063483 9.133601 4.239530 14 6 0 -1.258145 8.319278 4.395896 15 6 0 -1.262546 7.089608 3.487101 16 6 0 -1.427919 7.895393 5.824338 17 6 0 -2.170529 7.374865 8.072305 18 6 0 -0.877211 7.027836 7.795477 19 6 0 2.820740 4.525173 11.313056 20 6 0 0.069092 6.385300 8.712482 21 6 0 -0.209393 6.270681 10.078581 22 6 0 0.686348 5.659783 10.934060 23 6 0 1.889809 5.153205 10.432547 24 6 0 2.181383 5.264878 9.070376 25 6 0 1.275715 5.875518 8.223213 26 6 0 0.192788 9.629637 2.811921 27 6 0 1.221354 9.171550 1.995041 28 6 0 1.317747 9.627885 0.693662 29 6 0 0.424147 10.533367 0.153405 30 6 0 -0.604208 11.000368 0.960200 31 6 0 -0.697876 10.542424 2.259060 32 1 0 4.028994 12.289459 4.959988 33 1 0 0.037359 12.824351 3.947015 34 1 0 0.991753 7.853976 5.328303 35 1 0 -2.085135 8.975115 4.125327 36 1 0 -2.727355 7.232246 8.982038 37 1 0 -1.127616 6.672422 10.482500 38 1 0 0.464454 5.577854 11.987992 39 1 0 3.110702 4.872376 8.683972 40 1 0 1.494922 5.956745 7.169176 41 1 0 1.937660 8.464629 2.381727 42 1 0 0.534648 10.864803 -0.868128 43 1 0 -1.328727 11.713607 0.596346 44 1 0 -0.907548 10.831512 5.209493 45 1 0 0.199175 9.921041 6.243318 46 1 0 -0.412149 6.452164 3.721673 47 1 0 -2.178095 6.518173 3.627612 48 1 0 -1.197704 7.387436 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647024 4.215468 4.784577 0.000000 5 N 5.382617 3.401841 5.619254 3.012851 0.000000 6 N 6.202041 4.665378 5.724465 3.113801 1.348681 7 N 7.487688 4.498611 5.767313 4.819140 2.185702 8 N 2.551100 5.225477 7.390691 2.793618 4.523582 9 N 9.328367 12.568290 13.214526 9.002491 10.430044 10 C 7.364428 5.126584 5.781936 4.237996 2.077032 11 C 6.296977 3.287802 5.641617 4.141757 1.342568 12 C 3.966843 2.903770 5.893346 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789334 2.437354 3.822663 15 C 3.752972 3.991136 5.463727 2.909591 5.033113 16 C 1.731160 4.206423 7.104372 2.955926 4.301200 17 C 1.711866 6.243496 9.474285 4.990793 5.951775 18 C 2.538383 6.275035 8.760630 4.097414 5.467150 19 C 8.171579 11.458463 12.308116 7.974154 9.425901 20 C 3.975438 7.546959 9.488412 4.770954 6.242644 21 C 4.688188 8.631968 10.857553 6.108083 7.267035 22 C 6.059614 9.846574 11.669327 6.984814 8.201135 23 C 6.749029 10.107783 11.256515 6.766956 8.246094 24 C 6.283988 9.205525 9.944323 5.592046 7.362137 25 C 4.971898 7.896528 8.988378 4.458818 6.311319 26 C 5.204124 2.363726 3.615442 2.349642 2.869860 27 C 6.352222 3.613472 2.343372 2.640447 3.661735 28 C 7.503065 4.066513 1.344076 4.021578 4.602976 29 C 7.740950 3.611719 2.347437 4.930928 4.929540 30 C 6.833863 2.344125 3.602732 4.781205 4.368306 31 C 5.531240 1.355772 4.055061 3.669369 3.334822 32 H 8.283936 6.171971 6.163868 4.913751 3.115238 33 H 6.208862 2.657520 5.894349 4.682804 2.125880 34 H 4.138695 4.753305 5.717102 0.972602 3.451375 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442362 7.132790 10.547819 6.047816 6.851421 37 H 4.410462 8.649375 11.383057 6.625169 7.512168 38 H 6.753029 10.705019 12.721810 8.011585 9.059286 39 H 7.106787 9.642598 9.787488 5.758549 7.680003 40 H 4.915184 7.283288 7.966903 3.581714 5.776670 41 H 6.501272 4.497501 2.583724 2.248424 3.931296 42 H 8.764897 4.498128 2.587625 5.970625 5.889339 43 H 7.269938 2.557587 4.499282 5.745264 5.020502 44 H 3.696802 2.323812 6.411251 3.345480 2.051439 45 H 3.624979 3.890332 6.706612 2.569223 2.057736 46 H 4.223783 4.805384 5.409635 2.567400 5.213756 47 H 3.538330 4.576944 6.401322 3.903342 5.931480 48 H 4.648438 3.724846 4.678735 3.271869 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850265 6.688097 0.000000 9 N 9.807061 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152139 10.863080 0.000000 11 C 2.201369 1.318663 5.760552 11.720522 2.082952 12 C 2.440317 3.587320 3.289156 9.910052 3.468047 13 C 3.198277 4.419701 2.953875 9.960631 4.224015 14 C 4.643562 5.818265 2.463258 10.008174 5.715088 15 C 5.691012 6.889054 3.133085 10.287450 6.726703 16 C 4.971822 6.463477 1.301537 8.865643 6.189141 17 C 6.463564 8.097462 2.300814 7.744380 7.716049 18 C 5.740937 7.617433 1.376349 6.843735 7.045201 19 C 8.882519 11.095715 6.465056 1.159414 9.992932 20 C 6.220582 8.289060 2.455743 5.377781 7.515910 21 C 7.229106 9.254614 3.729606 4.819514 8.482303 22 C 7.971908 10.079857 4.867800 3.501348 9.181046 23 C 7.830851 10.036750 5.070825 2.586423 9.011806 24 C 6.911038 9.155721 4.228669 3.501567 8.108696 25 C 6.047420 8.245434 2.849238 4.820622 7.316387 26 C 3.621228 4.165706 4.409947 11.310339 4.258515 27 C 4.000632 4.543402 5.167418 11.524355 4.469934 28 C 4.962918 4.962432 6.510107 12.848688 5.124481 29 C 5.550293 5.068311 7.178618 13.908599 5.572729 30 C 5.279979 4.722853 6.658383 13.739971 5.398620 31 C 4.366319 4.258637 5.336318 12.503012 4.761818 32 H 2.094531 2.144697 6.883078 10.891974 1.077440 33 H 3.224363 2.147002 6.088907 12.467762 3.140536 34 H 3.497421 5.417426 1.961286 8.143397 4.744710 35 H 5.063378 5.866716 3.314892 10.914406 6.005886 36 H 7.351146 8.954526 3.340556 7.705688 8.582041 37 H 7.624940 9.511904 4.075900 5.620154 8.858077 38 H 8.841507 10.899538 5.825720 3.483165 10.018485 39 H 7.088747 9.347401 4.861797 3.484090 8.221084 40 H 5.505112 7.690778 2.492034 5.631990 6.768428 41 H 3.954407 4.918968 4.919419 10.749333 4.542448 42 H 6.461650 5.754131 8.247093 14.916450 6.338503 43 H 6.035243 5.191589 7.413516 14.629786 6.057078 44 H 3.283771 3.899714 3.763618 10.633718 4.107086 45 H 2.618478 4.195364 2.695692 8.930857 3.814517 46 H 5.622649 7.074761 2.924626 9.531950 6.711153 47 H 6.651935 7.841407 3.442847 10.486362 7.718218 48 H 5.879849 6.795546 4.132806 11.228155 6.761070 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866825 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054178 4.644504 4.772224 3.903888 4.682937 18 C 6.703034 4.263515 4.238385 3.656512 4.326014 19 C 10.730348 8.835928 8.881151 8.881421 9.192123 20 C 7.544415 5.242675 5.249808 4.912712 5.438191 21 C 8.531343 6.309984 6.508862 6.131031 6.725131 22 C 9.485440 7.381129 7.567833 7.321307 7.829417 23 C 9.563971 7.548602 7.585016 7.508314 7.869321 24 C 8.698326 6.686748 6.541376 6.558237 6.809057 25 C 7.652532 5.486584 5.287186 5.200073 5.508860 26 C 3.289673 2.527683 1.516852 2.516192 3.004266 27 C 4.022769 3.635859 2.525835 3.555051 3.567981 28 C 4.603275 4.771020 3.793505 4.696191 4.572097 29 C 4.614918 5.106160 4.334264 5.072576 5.081135 30 C 3.982033 4.384010 3.832055 4.406800 4.702413 31 C 3.266207 3.081919 2.546903 3.134063 3.707948 32 H 3.123155 4.454101 5.118963 6.635840 7.563613 33 H 1.077243 2.824365 3.702416 4.709087 5.898182 34 H 4.704740 2.636489 1.919518 2.479502 3.009344 35 H 4.634408 2.753579 2.157480 1.089607 2.153862 36 H 7.918786 5.584700 5.821967 4.936893 5.688615 37 H 8.707604 6.489514 6.815482 6.306815 7.009127 38 H 10.311763 8.253913 8.534798 8.253646 8.805287 39 H 9.001704 7.130970 6.869981 7.025350 7.144850 40 H 7.110030 4.979855 4.552390 4.566401 4.737582 41 H 4.531351 3.894746 2.722407 3.780366 3.654292 42 H 5.438302 6.153163 5.413616 6.115861 6.037386 43 H 4.437371 5.042177 4.676267 5.095394 5.453643 44 H 2.639223 1.086291 2.183262 2.663865 4.134551 45 H 3.272435 1.087350 2.157230 2.846470 4.213120 46 H 6.183692 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818388 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835225 6.192004 5.722770 10.258216 6.734809 27 C 4.828120 7.187913 6.530279 10.534338 7.363078 28 C 6.071577 8.466909 7.874889 11.877213 8.739278 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135090 7.910535 12.682274 9.047103 31 C 4.500105 6.782032 6.560214 11.426409 7.714699 32 H 7.059236 8.501402 7.732757 10.104726 8.038727 33 H 5.474121 7.182596 7.017598 11.440373 8.010747 34 H 2.470340 4.214157 3.203510 7.088258 3.802760 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721970 4.570560 2.155809 38 H 6.851474 5.050246 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847960 7.102639 6.268697 9.801418 6.920522 42 H 7.580116 9.971409 9.579860 13.921149 10.586349 43 H 6.474604 8.684658 8.601617 13.555057 9.808998 44 H 3.044604 4.662534 4.599585 9.535383 5.744003 45 H 2.631773 3.929848 3.455205 7.854314 4.314529 46 H 2.745159 4.782393 4.140478 8.473132 5.014403 47 H 2.699093 4.526508 4.395810 9.382241 5.560882 48 H 3.427879 5.713618 5.374975 10.150556 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053866 8.999570 7.885043 6.674446 27 C 8.706648 9.618981 9.369388 8.139049 7.046766 28 C 10.083635 11.000465 10.732935 9.484252 8.412857 29 C 10.820397 11.833980 11.694232 10.505105 9.356416 30 C 10.279626 11.387066 11.407664 10.316508 9.085679 31 C 8.923639 10.050467 10.126484 9.084969 7.825995 32 H 8.966026 9.529712 9.243978 8.345879 7.705052 33 H 8.978173 10.028510 10.214704 9.380368 8.252616 34 H 5.149244 6.027625 5.844140 4.703378 3.517873 35 H 6.802471 8.064204 8.377840 7.511495 6.139665 36 H 2.909837 4.235138 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286424 9.087097 8.705373 7.418615 6.423755 42 H 11.894957 12.899879 12.734366 11.525831 10.396857 43 H 10.990503 12.148154 12.253518 11.212323 9.951659 44 H 6.707953 7.877687 8.206623 7.445491 6.197663 45 H 5.310490 6.355998 6.568115 5.796660 4.630894 46 H 6.362730 7.338466 7.212637 6.061739 4.842031 47 H 6.749225 7.894684 8.044757 7.085159 5.784579 48 H 7.780700 8.868332 8.852756 7.736740 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137617 5.712825 6.259555 6.255128 33 H 3.393935 4.307551 4.737203 4.448561 3.558031 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876684 4.949829 4.038914 36 H 7.234989 8.256593 9.528857 9.938517 9.113528 37 H 8.326246 9.154249 10.513606 11.135756 10.472788 38 H 10.034492 10.646437 12.028830 12.830284 12.335230 39 H 8.101033 8.172780 9.469668 10.584657 10.536105 40 H 5.845627 6.097662 7.445867 8.444706 8.270179 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360049 3.611738 4.716630 5.485266 5.324358 47 H 3.995954 4.611068 5.522616 5.912999 5.448145 48 H 2.664147 3.038881 3.795293 4.214918 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717556 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388320 5.246280 0.000000 35 H 2.804264 7.004578 4.399249 3.488746 0.000000 36 H 7.763665 9.348826 8.016654 5.250532 5.199777 37 H 9.098712 9.414875 9.050744 5.696801 6.828828 38 H 10.984083 10.351059 10.832887 7.057636 8.936627 39 H 9.377324 8.350116 9.752851 4.963909 8.038062 40 H 7.067252 7.169748 7.724689 2.690999 5.585014 41 H 3.358322 5.064626 5.006840 3.154354 4.414025 42 H 3.376736 6.943129 5.222329 6.904331 5.947165 43 H 2.129381 6.933841 3.785093 6.532442 4.530475 44 H 2.971968 5.153378 2.541280 3.533721 2.451191 45 H 4.130997 4.682291 3.705186 2.395452 3.255570 46 H 4.353287 7.438493 6.391995 2.552896 3.054031 47 H 4.500954 8.579681 6.691647 3.837272 2.508571 48 H 3.199577 7.595249 5.774955 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175894 8.844798 10.138251 7.348374 5.422653 42 H 10.993721 12.213761 13.900956 11.566670 9.466225 43 H 9.610338 11.099101 13.062640 11.485673 9.182404 44 H 5.522545 6.719454 8.685123 7.983085 5.777160 45 H 4.826467 5.503141 7.206589 6.318449 4.272214 46 H 5.800013 6.802146 8.358522 6.287338 3.970848 47 H 5.429683 6.936627 8.818346 7.499786 5.133121 48 H 6.718208 8.072405 9.857020 7.990525 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246480 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371509 6.436931 6.187938 4.651636 4.331919 47 H 4.720207 6.816440 6.074746 4.766711 4.906409 48 H 3.315795 5.104011 4.705299 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500225198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6101704119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000033 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000137 0.000005680 0.000002263 2 9 0.000002908 0.000004260 0.000002028 3 9 -0.000002775 -0.000002431 -0.000001241 4 8 -0.000000983 -0.000001387 -0.000000711 5 7 0.000004579 -0.000001505 0.000000174 6 7 0.000004463 -0.000003586 -0.000000821 7 7 0.000007735 -0.000003104 -0.000000315 8 7 -0.000001405 0.000001327 0.000000232 9 7 -0.000003600 -0.000007504 -0.000003297 10 6 0.000006235 -0.000004543 -0.000001187 11 6 0.000006482 -0.000001082 0.000000461 12 6 0.000003230 0.000000712 0.000000620 13 6 0.000000053 0.000000798 0.000000392 14 6 -0.000001081 0.000003185 0.000001023 15 6 -0.000004069 0.000003366 0.000000766 16 6 -0.000000868 0.000003244 0.000001110 17 6 -0.000000280 0.000004085 0.000001580 18 6 -0.000001158 0.000001687 0.000000552 19 6 -0.000003306 -0.000005838 -0.000002748 20 6 -0.000001610 -0.000000269 -0.000000327 21 6 -0.000000877 -0.000000035 -0.000000089 22 6 -0.000001365 -0.000001920 -0.000000857 23 6 -0.000002633 -0.000004023 -0.000001827 24 6 -0.000003413 -0.000004223 -0.000002002 25 6 -0.000002967 -0.000002318 -0.000001277 26 6 0.000000129 0.000000803 0.000000380 27 6 -0.000001303 -0.000000849 -0.000000481 28 6 -0.000001357 -0.000000698 -0.000000573 29 6 -0.000000069 0.000000973 0.000000443 30 6 0.000001346 0.000002742 0.000001258 31 6 0.000001469 0.000002641 0.000001154 32 1 0.000006557 -0.000006744 -0.000001776 33 1 0.000006817 0.000000948 0.000001142 34 1 -0.000001376 -0.000001182 -0.000000606 35 1 -0.000000079 0.000004767 0.000001829 36 1 0.000000121 0.000004865 0.000001866 37 1 0.000000161 0.000001546 0.000000617 38 1 -0.000000785 -0.000001717 -0.000000781 39 1 -0.000004451 -0.000005846 -0.000002796 40 1 -0.000003523 -0.000002519 -0.000001413 41 1 -0.000002277 -0.000002303 -0.000001132 42 1 -0.000000187 0.000001046 0.000000388 43 1 0.000002431 0.000004166 0.000001896 44 1 0.000004150 0.000002380 0.000001436 45 1 0.000003125 0.000000056 0.000000381 46 1 -0.000005061 0.000001770 0.000000068 47 1 -0.000005015 0.000005068 0.000001353 48 1 -0.000004254 0.000003510 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007735 RMS 0.000002803 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 0.000000052 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= -2.82D-11 DEPred=-1.76D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-5.09679985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-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 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 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3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.035858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103210 6.706996 2 9 0 -1.697901 11.030894 3.033310 3 9 0 2.321179 9.169563 -0.074197 4 8 0 1.177291 8.315297 4.492412 5 7 0 1.079638 11.286692 4.980748 6 7 0 2.365469 11.070326 5.325370 7 7 0 2.158522 13.025105 4.211838 8 7 0 -0.480522 7.326310 6.511779 9 7 0 3.577084 4.015028 12.028557 10 6 0 2.968297 12.140109 4.843972 11 6 0 0.977199 12.448407 4.315606 12 6 0 0.046912 10.313821 5.240871 13 6 0 0.063475 9.133616 4.239534 14 6 0 -1.258149 8.319291 4.395904 15 6 0 -1.262550 7.089618 3.487111 16 6 0 -1.427920 7.895407 5.824346 17 6 0 -2.170529 7.374866 8.072311 18 6 0 -0.877210 7.027841 7.795481 19 6 0 2.820747 4.525162 11.313044 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209403 6.270645 10.078577 22 6 0 0.686339 5.659744 10.934051 23 6 0 1.889815 5.153199 10.432539 24 6 0 2.181402 5.264908 9.070375 25 6 0 1.275732 5.875551 8.223215 26 6 0 0.192780 9.629640 2.811920 27 6 0 1.221348 9.171547 1.995044 28 6 0 1.317740 9.627869 0.693661 29 6 0 0.424136 10.533342 0.153395 30 6 0 -0.604219 11.000350 0.960184 31 6 0 -0.697886 10.542419 2.259049 32 1 0 4.029003 12.289451 4.960063 33 1 0 0.037406 12.824336 3.946936 34 1 0 0.991748 7.853999 5.328314 35 1 0 -2.085141 8.975126 4.125335 36 1 0 -2.727356 7.232242 8.982042 37 1 0 -1.127638 6.672359 10.482495 38 1 0 0.464435 5.577786 11.987979 39 1 0 3.110732 4.872431 8.683971 40 1 0 1.494949 5.956806 7.169182 41 1 0 1.937654 8.464631 2.381737 42 1 0 0.534637 10.864769 -0.868142 43 1 0 -1.328740 11.713583 0.596323 44 1 0 -0.907554 10.831543 5.209472 45 1 0 0.199148 9.921069 6.243318 46 1 0 -0.412147 6.452180 3.721678 47 1 0 -2.178094 6.518179 3.627629 48 1 0 -1.197717 7.387445 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849596 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647022 4.215468 4.784575 0.000000 5 N 5.382624 3.401863 5.619263 3.012838 0.000000 6 N 6.202027 4.665412 5.724524 3.113802 1.348681 7 N 7.487706 4.498646 5.767300 4.819110 2.185702 8 N 2.551100 5.225485 7.390682 2.793615 4.523580 9 N 9.328368 12.568306 13.214506 9.002489 10.430050 10 C 7.364425 5.126623 5.781980 4.237981 2.077032 11 C 6.297004 3.287825 5.641584 4.141726 1.342568 12 C 3.966850 2.903772 5.893349 2.414963 1.442450 13 C 3.993453 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789330 2.437355 3.822664 15 C 3.752968 3.991130 5.463716 2.909595 5.033112 16 C 1.731159 4.206429 7.104366 2.955923 4.301200 17 C 1.711866 6.243512 9.474279 4.990791 5.951783 18 C 2.538383 6.275049 8.760622 4.097412 5.467155 19 C 8.171580 11.458478 12.308098 7.974152 9.425907 20 C 3.975438 7.546974 9.488400 4.770952 6.242650 21 C 4.688189 8.631997 10.857549 6.108090 7.267063 22 C 6.059615 9.846601 11.669320 6.984820 8.201161 23 C 6.749030 10.107799 11.256499 6.766955 8.246099 24 C 6.283989 9.205528 9.944298 5.592035 7.362120 25 C 4.971899 7.896529 8.988355 4.458806 6.311299 26 C 5.204128 2.363726 3.615442 2.349641 2.869870 27 C 6.352222 3.613472 2.343372 2.640445 3.661741 28 C 7.503066 4.066513 1.344075 4.021577 4.602989 29 C 7.740954 3.611719 2.347437 4.930926 4.929560 30 C 6.833871 2.344125 3.602732 4.781205 4.368329 31 C 5.531248 1.355772 4.055061 3.669369 3.334843 32 H 8.283924 6.172015 6.163938 4.913741 3.115238 33 H 6.208909 2.657525 5.894276 4.682767 2.125880 34 H 4.138690 4.753306 5.717099 0.972602 3.451363 35 H 2.844897 2.359800 6.090117 3.348669 4.011346 36 H 2.442361 7.132808 10.547814 6.047814 6.851432 37 H 4.410463 8.649415 11.383062 6.625183 7.512214 38 H 6.753030 10.705053 12.721809 8.011595 9.059324 39 H 7.106787 9.642592 9.787453 5.758532 7.679970 40 H 4.915185 7.283276 7.966869 3.581688 5.776626 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970624 5.889360 43 H 7.269948 2.557587 4.499282 5.745263 5.020528 44 H 3.696831 2.323806 6.411244 3.345482 2.051440 45 H 3.624970 3.890329 6.706620 2.569229 2.057734 46 H 4.223783 4.805375 5.409613 2.567402 5.213749 47 H 3.538323 4.576942 6.401313 3.903344 5.931481 48 H 4.648434 3.724834 4.678730 3.271880 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850245 6.688090 0.000000 9 N 9.807036 12.012281 7.606812 0.000000 10 C 1.318932 1.355930 6.152121 10.863048 0.000000 11 C 2.201369 1.318663 5.760555 11.720533 2.082952 12 C 2.440317 3.587320 3.289166 9.910075 3.468047 13 C 3.198290 4.419692 2.953876 9.960636 4.224019 14 C 4.643566 5.818265 2.463258 10.008174 5.715091 15 C 5.691024 6.889047 3.133083 10.287442 6.726708 16 C 4.971809 6.463478 1.301537 8.865644 6.189132 17 C 6.463543 8.097477 2.300814 7.744382 7.716038 18 C 5.740914 7.617437 1.376349 6.843735 7.045184 19 C 8.882493 11.095706 6.465057 1.159414 9.992902 20 C 6.220557 8.289060 2.455743 5.377781 7.515888 21 C 7.229099 9.254643 3.729609 4.819514 8.482303 22 C 7.971899 10.079881 4.867802 3.501349 9.181041 23 C 7.830825 10.036744 5.070826 2.586423 9.011777 24 C 6.910993 9.155685 4.228668 3.501567 8.108642 25 C 6.047373 8.245398 2.849235 4.820622 7.316335 26 C 3.621268 4.165705 4.409946 11.310340 4.258543 27 C 4.000680 4.543388 5.167412 11.524347 4.469965 28 C 4.962978 4.962429 6.510101 12.848677 5.124527 29 C 5.550356 5.068327 7.178615 13.908594 5.572789 30 C 5.280037 4.722883 6.658384 13.739974 5.398679 31 C 4.366366 4.258659 5.336320 12.503019 4.761863 32 H 2.094531 2.144697 6.883052 10.891920 1.077440 33 H 3.224362 2.147002 6.088920 12.467791 3.140536 34 H 3.497410 5.417400 1.961280 8.143397 4.744689 35 H 5.063386 5.866728 3.314893 10.914407 6.005897 36 H 7.351123 8.954547 3.340556 7.705691 8.582031 37 H 7.624949 9.511959 4.075905 5.620154 8.858099 38 H 8.841509 10.899580 5.825723 3.483166 10.018495 39 H 7.088689 9.347340 4.861794 3.484090 8.221011 40 H 5.505046 7.690713 2.492029 5.631990 6.768353 41 H 3.954446 4.918940 4.919410 10.749318 4.542462 42 H 6.461717 5.754151 8.247088 14.916443 6.338568 43 H 6.035300 5.191632 7.413519 14.629793 6.057143 44 H 3.283768 3.899720 3.763644 10.633756 4.107086 45 H 2.618466 4.195366 2.695699 8.930888 3.814511 46 H 5.622655 7.074740 2.924627 9.531942 6.711147 47 H 6.651942 7.841405 3.442840 10.486345 7.718221 48 H 5.879875 6.795542 4.132806 11.228150 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365697 2.892110 2.503807 1.499649 2.477763 17 C 7.054207 4.644519 4.772228 3.903889 4.682932 18 C 6.703051 4.263531 4.238389 3.656512 4.326010 19 C 10.730359 8.835950 8.881157 8.881421 9.192116 20 C 7.544431 5.242695 5.249813 4.912713 5.438185 21 C 8.531389 6.310021 6.508878 6.131035 6.725121 22 C 9.485481 7.381165 7.567847 7.321310 7.829408 23 C 9.563985 7.548625 7.585022 7.508314 7.869314 24 C 8.698309 6.686753 6.541371 6.558235 6.809054 25 C 7.652514 5.486585 5.287180 5.200070 5.508858 26 C 3.289655 2.527684 1.516853 2.516191 3.004260 27 C 4.022738 3.635860 2.525834 3.555049 3.567974 28 C 4.603248 4.771023 3.793505 4.696188 4.572086 29 C 4.614906 5.106164 4.334264 5.072573 5.081123 30 C 3.982036 4.384013 3.832055 4.406798 4.702401 31 C 3.266210 3.081922 2.546903 3.134062 3.707939 32 H 3.123155 4.454100 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702392 4.709083 5.898161 34 H 4.704718 2.636491 1.919518 2.479500 3.009346 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918821 5.584716 5.821971 4.936893 5.688609 37 H 8.707674 6.489564 6.815505 6.306823 7.009116 38 H 10.311821 8.253957 8.534816 8.253650 8.805275 39 H 9.001665 7.130964 6.869970 7.025345 7.144849 40 H 7.109982 4.979837 4.552371 4.566394 4.737586 41 H 4.531312 3.894747 2.722406 3.780364 3.654288 42 H 5.438292 6.153167 5.413616 6.115858 6.037372 43 H 4.437386 5.042180 4.676268 5.095392 5.453631 44 H 2.639231 1.086291 2.183263 2.663874 4.134556 45 H 3.272441 1.087349 2.157230 2.846462 4.213117 46 H 6.183670 4.175040 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258218 6.734811 27 C 4.828116 7.187911 6.530275 10.534330 7.363073 28 C 6.071573 8.466907 7.874884 11.877203 8.739272 29 C 6.522921 8.911650 8.507851 12.898828 9.517893 30 C 5.829170 8.135097 7.910539 12.682278 9.047108 31 C 4.500107 6.782041 6.560221 11.426416 7.714707 32 H 7.059222 8.501378 7.732727 10.104674 8.038689 33 H 5.474138 7.182647 7.017633 11.440403 8.010781 34 H 2.470335 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718478 2.721971 4.570560 2.155810 38 H 6.851477 5.050246 4.634620 2.667539 3.396652 39 H 6.157532 5.876055 4.619403 2.667717 3.397226 40 H 3.756318 4.032650 2.677033 4.580277 2.144399 41 H 4.847954 7.102633 6.268688 9.801404 6.920511 42 H 7.580114 9.971411 9.579859 13.921143 10.586347 43 H 6.474607 8.684669 8.601624 13.555064 9.809006 44 H 3.044626 4.662571 4.599621 9.535421 5.744040 45 H 2.631767 3.929852 3.455217 7.854344 4.314551 46 H 2.745161 4.782391 4.140476 8.473125 5.014399 47 H 2.699089 4.526496 4.395799 9.382224 5.560868 48 H 3.427878 5.713613 5.374972 10.150552 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053877 8.999572 7.885034 6.674435 27 C 8.706651 9.618983 9.369381 8.139032 7.046748 28 C 10.083638 11.000467 10.732926 9.484233 8.412838 29 C 10.820407 11.833987 11.694228 10.505090 9.356401 30 C 10.279643 11.387081 11.407668 10.316500 9.085670 31 C 8.923658 10.050485 10.126492 9.084964 7.825989 32 H 8.966008 9.529688 9.243929 8.345807 7.704984 33 H 8.978240 10.028572 10.214735 9.380368 8.252613 34 H 5.149249 6.027629 5.844139 4.703370 3.517862 35 H 6.802477 8.064209 8.377842 7.511493 6.139662 36 H 2.909835 4.235139 5.267317 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286421 9.087092 8.705360 7.418593 6.423733 42 H 11.894966 12.899886 12.734361 11.525814 10.396840 43 H 10.990525 12.148174 12.253526 11.212318 9.951652 44 H 6.708009 7.877740 8.206662 7.445512 6.197680 45 H 5.310529 6.356038 6.568144 5.796673 4.630901 46 H 6.362721 7.338456 7.212631 6.061738 4.842032 47 H 6.749203 7.894662 8.044741 7.085151 5.784574 48 H 7.780694 8.868325 8.852752 7.736739 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137663 5.712894 6.259636 6.255202 33 H 3.393889 4.307489 4.737136 4.448502 3.557990 34 H 3.181743 3.591565 4.973218 5.854985 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038916 36 H 7.234993 8.256592 9.528856 9.938520 9.113537 37 H 8.326268 9.154261 10.513619 11.135776 10.472816 38 H 10.034509 10.646444 12.028837 12.830298 12.335253 39 H 8.101016 8.172754 9.469639 10.584632 10.536087 40 H 5.845605 6.097633 7.445837 8.444679 8.270157 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360037 3.611721 4.716609 5.485244 5.324339 47 H 3.995950 4.611063 5.522608 5.912990 5.448138 48 H 2.664143 3.038879 3.795286 4.214905 3.949874 31 32 33 34 35 31 C 0.000000 32 H 5.717610 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388299 5.246258 0.000000 35 H 2.804266 7.004590 4.399256 3.488743 0.000000 36 H 7.763675 9.348800 8.016715 5.250528 5.199778 37 H 9.098743 9.414878 9.050839 5.696811 6.828839 38 H 10.984108 10.351048 10.832968 7.057644 8.936634 39 H 9.377310 8.350024 9.752826 4.963897 8.038057 40 H 7.067233 7.169660 7.724654 2.690976 5.585008 41 H 3.358322 5.064656 5.006777 3.154351 4.414026 42 H 3.376736 6.943219 5.222271 6.904329 5.947167 43 H 2.129381 6.933921 3.785067 6.532442 4.530477 44 H 2.971961 5.153377 2.541293 3.533728 2.451194 45 H 4.130997 4.682282 3.705197 2.395459 3.255555 46 H 4.353273 7.438490 6.391964 2.552900 3.054031 47 H 4.500949 8.579686 6.691638 3.837270 2.508573 48 H 3.199565 7.595275 5.774922 3.652594 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175887 8.844803 10.138251 7.348344 5.422620 42 H 10.993724 12.213780 13.900969 11.566643 9.466197 43 H 9.610351 11.099135 13.062668 11.485657 9.182385 44 H 5.522584 6.719525 8.685186 7.983093 5.777157 45 H 4.826472 5.503191 7.206637 6.318453 4.272202 46 H 5.800010 6.802136 8.358510 6.287339 3.970856 47 H 5.429670 6.936600 8.818319 7.499784 5.133126 48 H 6.718201 8.072398 9.857012 7.990526 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478327 7.181642 6.118505 1.767085 0.000000 46 H 3.371494 6.436908 6.187920 4.651643 4.331921 47 H 4.720203 6.816430 6.074739 4.766719 4.906401 48 H 3.315800 5.103997 4.705281 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492771426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094250509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2385 616. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000090 0.000005727 0.000002166 2 9 0.000002895 0.000004347 0.000001998 3 9 -0.000002738 -0.000002428 -0.000001307 4 8 -0.000001178 -0.000001289 -0.000000576 5 7 0.000004968 -0.000001016 -0.000000003 6 7 0.000004775 -0.000003877 -0.000000943 7 7 0.000007098 -0.000003082 -0.000000265 8 7 -0.000001525 0.000001199 0.000000402 9 7 -0.000003697 -0.000007425 -0.000003362 10 6 0.000006254 -0.000004933 -0.000000934 11 6 0.000006386 -0.000000761 0.000000376 12 6 0.000003071 0.000000443 0.000000596 13 6 0.000000481 0.000000750 0.000000264 14 6 -0.000001198 0.000003181 0.000001165 15 6 -0.000004049 0.000003427 0.000000876 16 6 -0.000000942 0.000003110 0.000001125 17 6 -0.000000239 0.000003998 0.000001479 18 6 -0.000001027 0.000001756 0.000000501 19 6 -0.000003099 -0.000005995 -0.000002577 20 6 -0.000001654 -0.000000208 -0.000000247 21 6 -0.000000860 -0.000000027 -0.000000152 22 6 -0.000001418 -0.000001831 -0.000000930 23 6 -0.000002738 -0.000003951 -0.000001915 24 6 -0.000003479 -0.000004223 -0.000002112 25 6 -0.000002878 -0.000002403 -0.000001254 26 6 0.000000178 0.000000916 0.000000313 27 6 -0.000001246 -0.000000876 -0.000000497 28 6 -0.000001362 -0.000000804 -0.000000326 29 6 -0.000000080 0.000001083 0.000000327 30 6 0.000001386 0.000002750 0.000001193 31 6 0.000001426 0.000002611 0.000001227 32 1 0.000006654 -0.000006688 -0.000001810 33 1 0.000006922 0.000000826 0.000001214 34 1 -0.000001283 -0.000001189 -0.000000634 35 1 -0.000000159 0.000004778 0.000001828 36 1 0.000000133 0.000004873 0.000001927 37 1 0.000000167 0.000001606 0.000000640 38 1 -0.000000785 -0.000001694 -0.000000723 39 1 -0.000004442 -0.000005865 -0.000002804 40 1 -0.000003526 -0.000002537 -0.000001395 41 1 -0.000002339 -0.000002239 -0.000001185 42 1 -0.000000193 0.000001055 0.000000376 43 1 0.000002418 0.000004167 0.000001911 44 1 0.000004021 0.000002323 0.000001372 45 1 0.000003161 0.000000094 0.000000441 46 1 -0.000005079 0.000001770 0.000000068 47 1 -0.000005015 0.000005043 0.000001333 48 1 -0.000004254 0.000003508 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007425 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 Search for a local minimum. Step number 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= 2.50D-11 DEPred=-2.04D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.82479752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10369 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85098 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34738 0.00000 0.00000 0.00003 0.00003 -1.34735 D15 2.79721 0.00000 0.00000 0.00004 0.00004 2.79724 D16 0.75024 0.00000 0.00000 0.00004 0.00004 0.75028 D17 1.70799 0.00000 0.00000 0.00003 0.00003 1.70803 D18 -0.43060 0.00000 0.00000 0.00004 0.00004 -0.43057 D19 -2.47757 0.00000 0.00000 0.00004 0.00004 -2.47754 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00629 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 0.00000 0.00000 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0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.319216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103204 6.706987 2 9 0 -1.697889 11.030894 3.033327 3 9 0 2.321185 9.169587 -0.074201 4 8 0 1.177295 8.315274 4.492400 5 7 0 1.079636 11.286681 4.980745 6 7 0 2.365482 11.070310 5.325310 7 7 0 2.158481 13.025126 4.211853 8 7 0 -0.480523 7.326296 6.511772 9 7 0 3.577076 4.015046 12.028575 10 6 0 2.968285 12.140114 4.843926 11 6 0 0.977165 12.448417 4.315646 12 6 0 0.046925 10.313797 5.240877 13 6 0 0.063483 9.133599 4.239530 14 6 0 -1.258144 8.319278 4.395896 15 6 0 -1.262547 7.089608 3.487100 16 6 0 -1.427919 7.895392 5.824337 17 6 0 -2.170530 7.374864 8.072304 18 6 0 -0.877212 7.027835 7.795476 19 6 0 2.820740 4.525175 11.313058 20 6 0 0.069092 6.385299 8.712482 21 6 0 -0.209394 6.270681 10.078581 22 6 0 0.686347 5.659785 10.934060 23 6 0 1.889809 5.153207 10.432548 24 6 0 2.181383 5.264879 9.070377 25 6 0 1.275715 5.875518 8.223213 26 6 0 0.192788 9.629637 2.811921 27 6 0 1.221354 9.171550 1.995040 28 6 0 1.317747 9.627886 0.693662 29 6 0 0.424147 10.533369 0.153406 30 6 0 -0.604207 11.000371 0.960201 31 6 0 -0.697875 10.542425 2.259061 32 1 0 4.028995 12.289458 4.959980 33 1 0 0.037356 12.824352 3.947023 34 1 0 0.991753 7.853974 5.328302 35 1 0 -2.085135 8.975115 4.125327 36 1 0 -2.727356 7.232244 8.982037 37 1 0 -1.127617 6.672423 10.482500 38 1 0 0.464453 5.577856 11.987993 39 1 0 3.110703 4.872377 8.683973 40 1 0 1.494923 5.956745 7.169176 41 1 0 1.937659 8.464628 2.381725 42 1 0 0.534648 10.864807 -0.868127 43 1 0 -1.328726 11.713610 0.596348 44 1 0 -0.907547 10.831510 5.209496 45 1 0 0.199179 9.921038 6.243318 46 1 0 -0.412150 6.452163 3.721672 47 1 0 -2.178096 6.518173 3.627611 48 1 0 -1.197704 7.387436 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382618 3.401840 5.619254 3.012852 0.000000 6 N 6.202044 4.665375 5.724459 3.113800 1.348681 7 N 7.487688 4.498608 5.767314 4.819143 2.185702 8 N 2.551100 5.225477 7.390692 2.793618 4.523582 9 N 9.328367 12.568288 13.214528 9.002491 10.430042 10 C 7.364430 5.126580 5.781932 4.237997 2.077032 11 C 6.296976 3.287800 5.641620 4.141759 1.342568 12 C 3.966844 2.903770 5.893346 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789334 2.437354 3.822663 15 C 3.752971 3.991136 5.463727 2.909590 5.033113 16 C 1.731160 4.206422 7.104372 2.955926 4.301200 17 C 1.711866 6.243495 9.474285 4.990793 5.951775 18 C 2.538383 6.275034 8.760631 4.097415 5.467150 19 C 8.171579 11.458461 12.308118 7.974154 9.425900 20 C 3.975438 7.546957 9.488413 4.770954 6.242644 21 C 4.688188 8.631967 10.857554 6.108083 7.267034 22 C 6.059614 9.846572 11.669328 6.984815 8.201134 23 C 6.749029 10.107781 11.256516 6.766956 8.246092 24 C 6.283988 9.205523 9.944325 5.592046 7.362135 25 C 4.971898 7.896527 8.988380 4.458818 6.311318 26 C 5.204124 2.363726 3.615442 2.349642 2.869860 27 C 6.352222 3.613472 2.343372 2.640447 3.661734 28 C 7.503065 4.066513 1.344076 4.021578 4.602975 29 C 7.740950 3.611719 2.347437 4.930928 4.929538 30 C 6.833863 2.344126 3.602732 4.781205 4.368304 31 C 5.531240 1.355772 4.055061 3.669369 3.334820 32 H 8.283939 6.171967 6.163861 4.913752 3.115238 33 H 6.208860 2.657519 5.894356 4.682808 2.125880 34 H 4.138696 4.753305 5.717103 0.972602 3.451376 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442362 7.132789 10.547820 6.047817 6.851422 37 H 4.410461 8.649373 11.383057 6.625170 7.512167 38 H 6.753029 10.705016 12.721812 8.011586 9.059285 39 H 7.106787 9.642597 9.787490 5.758549 7.680001 40 H 4.915184 7.283287 7.966905 3.581714 5.776669 41 H 6.501272 4.497501 2.583724 2.248424 3.931296 42 H 8.764896 4.498128 2.587625 5.970625 5.889337 43 H 7.269938 2.557587 4.499282 5.745264 5.020499 44 H 3.696801 2.323812 6.411252 3.345480 2.051439 45 H 3.624981 3.890333 6.706612 2.569223 2.057736 46 H 4.223782 4.805384 5.409636 2.567399 5.213756 47 H 3.538329 4.576944 6.401323 3.903342 5.931480 48 H 4.648438 3.724847 4.678735 3.271868 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850266 6.688097 0.000000 9 N 9.807062 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152140 10.863081 0.000000 11 C 2.201369 1.318663 5.760552 11.720519 2.082952 12 C 2.440317 3.587320 3.289155 9.910049 3.468047 13 C 3.198275 4.419701 2.953874 9.960630 4.224014 14 C 4.643561 5.818265 2.463258 10.008175 5.715088 15 C 5.691011 6.889055 3.133085 10.287452 6.726703 16 C 4.971823 6.463477 1.301537 8.865643 6.189142 17 C 6.463567 8.097462 2.300814 7.744380 7.716052 18 C 5.740939 7.617433 1.376349 6.843735 7.045203 19 C 8.882520 11.095714 6.465057 1.159414 9.992934 20 C 6.220584 8.289060 2.455743 5.377781 7.515912 21 C 7.229108 9.254613 3.729606 4.819514 8.482305 22 C 7.971910 10.079856 4.867800 3.501348 9.181048 23 C 7.830852 10.036750 5.070825 2.586423 9.011808 24 C 6.911038 9.155721 4.228669 3.501567 8.108697 25 C 6.047421 8.245434 2.849238 4.820622 7.316388 26 C 3.621224 4.165706 4.409947 11.310338 4.258512 27 C 4.000627 4.543403 5.167419 11.524356 4.469932 28 C 4.962913 4.962433 6.510108 12.848689 5.124476 29 C 5.550287 5.068309 7.178619 13.908599 5.572723 30 C 5.279974 4.722850 6.658383 13.739971 5.398614 31 C 4.366315 4.258634 5.336317 12.503011 4.761813 32 H 2.094531 2.144697 6.883080 10.891977 1.077440 33 H 3.224363 2.147002 6.088905 12.467758 3.140536 34 H 3.497421 5.417428 1.961286 8.143397 4.744712 35 H 5.063378 5.866715 3.314892 10.914406 6.005885 36 H 7.351149 8.954526 3.340556 7.705688 8.582044 37 H 7.624943 9.511903 4.075900 5.620154 8.858080 38 H 8.841510 10.899537 5.825720 3.483165 10.018487 39 H 7.088747 9.347401 4.861797 3.484090 8.221085 40 H 5.505112 7.690779 2.492034 5.631990 6.768429 41 H 3.954403 4.918970 4.919420 10.749334 4.542446 42 H 6.461644 5.754129 8.247093 14.916451 6.338497 43 H 6.035237 5.191585 7.413516 14.629785 6.057072 44 H 3.283771 3.899714 3.763615 10.633714 4.107086 45 H 2.618479 4.195364 2.695691 8.930853 3.814518 46 H 5.622649 7.074762 2.924627 9.531952 6.711153 47 H 6.651935 7.841407 3.442848 10.486365 7.718217 48 H 5.879846 6.795546 4.132806 11.228157 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528894 1.560215 0.000000 15 C 5.866826 3.896902 2.549982 1.529058 0.000000 16 C 5.365689 2.892105 2.503807 1.499649 2.477764 17 C 7.054177 4.644504 4.772224 3.903888 4.682937 18 C 6.703032 4.263514 4.238384 3.656512 4.326014 19 C 10.730345 8.835925 8.881150 8.881421 9.192125 20 C 7.544413 5.242673 5.249808 4.912713 5.438192 21 C 8.531341 6.309982 6.508862 6.131031 6.725132 22 C 9.485437 7.381126 7.567832 7.321307 7.829418 23 C 9.563969 7.548600 7.585015 7.508314 7.869322 24 C 8.698324 6.686745 6.541375 6.558238 6.809058 25 C 7.652530 5.486581 5.287186 5.200073 5.508861 26 C 3.289675 2.527683 1.516853 2.516192 3.004266 27 C 4.022772 3.635859 2.525835 3.555051 3.567982 28 C 4.603277 4.771020 3.793505 4.696191 4.572098 29 C 4.614920 5.106160 4.334264 5.072576 5.081136 30 C 3.982033 4.384010 3.832055 4.406801 4.702414 31 C 3.266207 3.081919 2.546903 3.134063 3.707949 32 H 3.123155 4.454101 5.118962 6.635839 7.563612 33 H 1.077243 2.824365 3.702418 4.709088 5.898184 34 H 4.704742 2.636488 1.919518 2.479502 3.009344 35 H 4.634407 2.753580 2.157480 1.089607 2.153862 36 H 7.918784 5.584700 5.821967 4.936893 5.688615 37 H 8.707601 6.489512 6.815481 6.306815 7.009127 38 H 10.311760 8.253910 8.534797 8.253646 8.805288 39 H 9.001703 7.130967 6.869981 7.025351 7.144852 40 H 7.110029 4.979853 4.552389 4.566401 4.737584 41 H 4.531355 3.894746 2.722407 3.780367 3.654293 42 H 5.438303 6.153163 5.413616 6.115861 6.037387 43 H 4.437370 5.042176 4.676267 5.095394 5.453644 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846471 4.213120 46 H 6.183694 4.175039 2.772094 2.157869 1.088363 47 H 6.752545 4.686161 3.498511 2.163458 1.088352 48 H 5.818389 4.236234 2.805411 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598180 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195465 4.257321 1.427009 2.791360 24 C 5.521182 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835225 6.192004 5.722770 10.258216 6.734809 27 C 4.828120 7.187913 6.530279 10.534339 7.363079 28 C 6.071577 8.466909 7.874889 11.877214 8.739279 29 C 6.522923 8.911647 8.507851 12.898832 9.517895 30 C 5.829169 8.135089 7.910534 12.682273 9.047103 31 C 4.500104 6.782032 6.560213 11.426408 7.714699 32 H 7.059237 8.501406 7.732760 10.104730 8.038731 33 H 5.474120 7.182593 7.017595 11.440369 8.010744 34 H 2.470340 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718480 2.721970 4.570560 2.155809 38 H 6.851474 5.050246 4.634620 2.667538 3.396652 39 H 6.157534 5.876053 4.619403 2.667717 3.397226 40 H 3.756321 4.032647 2.677033 4.580277 2.144399 41 H 4.847961 7.102640 6.268698 9.801420 6.920523 42 H 7.580116 9.971409 9.579860 13.921149 10.586350 43 H 6.474604 8.684658 8.601616 13.555056 9.808997 44 H 3.044603 4.662532 4.599582 9.535379 5.743999 45 H 2.631774 3.929849 3.455204 7.854310 4.314527 46 H 2.745159 4.782393 4.140478 8.473134 5.014404 47 H 2.699093 4.526509 4.395811 9.382244 5.560884 48 H 3.427879 5.713618 5.374975 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999570 7.885043 6.674446 27 C 8.706648 9.618982 9.369389 8.139050 7.046767 28 C 10.083635 11.000466 10.732936 9.484254 8.412858 29 C 10.820397 11.833980 11.694232 10.505106 9.356417 30 C 10.279625 11.387065 11.407664 10.316508 9.085679 31 C 8.923638 10.050466 10.126484 9.084969 7.825995 32 H 8.966030 9.529716 9.243981 8.345882 7.705054 33 H 8.978168 10.028505 10.214700 9.380366 8.252614 34 H 5.149245 6.027625 5.844140 4.703378 3.517873 35 H 6.802471 8.064204 8.377840 7.511495 6.139665 36 H 2.909837 4.235138 5.267314 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286425 9.087099 8.705375 7.418616 6.423756 42 H 11.894957 12.899879 12.734366 11.525832 10.396858 43 H 10.990502 12.148153 12.253517 11.212323 9.951658 44 H 6.707949 7.877682 8.206619 7.445487 6.197659 45 H 5.310488 6.355995 6.568112 5.796656 4.630891 46 H 6.362731 7.338467 7.212639 6.061741 4.842033 47 H 6.749227 7.894686 8.044759 7.085162 5.784581 48 H 7.780701 8.868333 8.852758 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138607 5.137612 5.712819 6.259547 6.255121 33 H 3.393939 4.307557 4.737210 4.448566 3.558035 34 H 3.181745 3.591568 4.973221 5.854988 5.614909 35 H 2.709680 3.938220 4.876683 4.949829 4.038914 36 H 7.234989 8.256594 9.528857 9.938517 9.113527 37 H 8.326246 9.154249 10.513607 11.135756 10.472787 38 H 10.034492 10.646438 12.028831 12.830283 12.335229 39 H 8.101034 8.172781 9.469669 10.584658 10.536105 40 H 5.845628 6.097663 7.445868 8.444707 8.270180 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124752 5.451762 46 H 3.360050 3.611739 4.716631 5.485267 5.324359 47 H 3.995954 4.611069 5.522616 5.912999 5.448146 48 H 2.664147 3.038881 3.795293 4.214919 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717550 0.000000 33 H 2.932059 4.152755 0.000000 34 H 4.416204 5.388322 5.246281 0.000000 35 H 2.804264 7.004576 4.399248 3.488746 0.000000 36 H 7.763665 9.348830 8.016650 5.250533 5.199777 37 H 9.098711 9.414879 9.050738 5.696802 6.828828 38 H 10.984082 10.351063 10.832881 7.057637 8.936626 39 H 9.377324 8.350118 9.752849 4.963909 8.038062 40 H 7.067252 7.169750 7.724688 2.690999 5.585015 41 H 3.358322 5.064623 5.006846 3.154355 4.414025 42 H 3.376736 6.943120 5.222335 6.904331 5.947165 43 H 2.129381 6.933834 3.785095 6.532442 4.530474 44 H 2.971968 5.153378 2.541279 3.533720 2.451191 45 H 4.130997 4.682292 3.705185 2.395451 3.255572 46 H 4.353288 7.438493 6.391998 2.552896 3.054031 47 H 4.500954 8.579680 6.691648 3.837272 2.508571 48 H 3.199578 7.595247 5.774958 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175894 8.844799 10.138253 7.348376 5.422654 42 H 10.993721 12.213760 13.900956 11.566671 9.466226 43 H 9.610337 11.099100 13.062639 11.485673 9.182405 44 H 5.522543 6.719450 8.685119 7.983081 5.777157 45 H 4.826468 5.503140 7.206586 6.318445 4.272211 46 H 5.800012 6.802147 8.358523 6.287340 3.970850 47 H 5.429683 6.936628 8.818347 7.499789 5.133123 48 H 6.718208 8.072405 9.857021 7.990527 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118503 1.767085 0.000000 46 H 3.371510 6.436933 6.187939 4.651636 4.331919 47 H 4.720207 6.816440 6.074747 4.766711 4.906409 48 H 3.315795 5.104012 4.705301 4.427658 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6500765542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6102244451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000039 0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2001 60. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000138 0.000005679 0.000002269 2 9 0.000002909 0.000004253 0.000002033 3 9 -0.000002778 -0.000002431 -0.000001235 4 8 -0.000000966 -0.000001393 -0.000000728 5 7 0.000004535 -0.000001543 0.000000199 6 7 0.000004431 -0.000003563 -0.000000821 7 7 0.000007783 -0.000003096 -0.000000310 8 7 -0.000001391 0.000001350 0.000000227 9 7 -0.000003592 -0.000007511 -0.000003293 10 6 0.000006239 -0.000004506 -0.000001214 11 6 0.000006506 -0.000001120 0.000000456 12 6 0.000003240 0.000000734 0.000000621 13 6 0.000000022 0.000000803 0.000000403 14 6 -0.000001073 0.000003185 0.000001011 15 6 -0.000004070 0.000003360 0.000000756 16 6 -0.000000868 0.000003246 0.000001107 17 6 -0.000000276 0.000004097 0.000001588 18 6 -0.000001174 0.000001667 0.000000552 19 6 -0.000003319 -0.000005830 -0.000002755 20 6 -0.000001607 -0.000000273 -0.000000334 21 6 -0.000000876 -0.000000035 -0.000000086 22 6 -0.000001365 -0.000001924 -0.000000850 23 6 -0.000002627 -0.000004028 -0.000001821 24 6 -0.000003409 -0.000004223 -0.000001999 25 6 -0.000002973 -0.000002312 -0.000001280 26 6 0.000000124 0.000000794 0.000000390 27 6 -0.000001310 -0.000000846 -0.000000476 28 6 -0.000001357 -0.000000688 -0.000000596 29 6 -0.000000069 0.000000965 0.000000453 30 6 0.000001345 0.000002740 0.000001262 31 6 0.000001475 0.000002640 0.000001149 32 1 0.000006550 -0.000006746 -0.000001772 33 1 0.000006814 0.000000955 0.000001139 34 1 -0.000001384 -0.000001181 -0.000000606 35 1 -0.000000075 0.000004766 0.000001829 36 1 0.000000121 0.000004865 0.000001862 37 1 0.000000160 0.000001543 0.000000616 38 1 -0.000000784 -0.000001718 -0.000000785 39 1 -0.000004451 -0.000005846 -0.000002796 40 1 -0.000003524 -0.000002519 -0.000001412 41 1 -0.000002271 -0.000002309 -0.000001126 42 1 -0.000000186 0.000001045 0.000000390 43 1 0.000002432 0.000004165 0.000001895 44 1 0.000004158 0.000002384 0.000001441 45 1 0.000003120 0.000000051 0.000000377 46 1 -0.000005060 0.000001771 0.000000068 47 1 -0.000005015 0.000005070 0.000001354 48 1 -0.000004254 0.000003511 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007783 RMS 0.000002803 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 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= -1.77D-11 DEPred=-2.32D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.73459422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 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3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.685443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103211 6.706997 2 9 0 -1.697903 11.030893 3.033309 3 9 0 2.321179 9.169562 -0.074196 4 8 0 1.177291 8.315300 4.492413 5 7 0 1.079638 11.286693 4.980748 6 7 0 2.365468 11.070327 5.325375 7 7 0 2.158525 13.025104 4.211837 8 7 0 -0.480522 7.326311 6.511779 9 7 0 3.577085 4.015027 12.028556 10 6 0 2.968298 12.140109 4.843976 11 6 0 0.977202 12.448406 4.315603 12 6 0 0.046911 10.313823 5.240871 13 6 0 0.063475 9.133617 4.239534 14 6 0 -1.258149 8.319292 4.395904 15 6 0 -1.262550 7.089619 3.487111 16 6 0 -1.427920 7.895408 5.824346 17 6 0 -2.170529 7.374867 8.072312 18 6 0 -0.877210 7.027842 7.795482 19 6 0 2.820748 4.525161 11.313043 20 6 0 0.069095 6.385301 8.712483 21 6 0 -0.209404 6.270643 10.078576 22 6 0 0.686338 5.659741 10.934050 23 6 0 1.889815 5.153198 10.432539 24 6 0 2.181403 5.264909 9.070374 25 6 0 1.275733 5.875553 8.223215 26 6 0 0.192780 9.629640 2.811920 27 6 0 1.221347 9.171547 1.995045 28 6 0 1.317739 9.627867 0.693661 29 6 0 0.424135 10.533340 0.153394 30 6 0 -0.604220 11.000348 0.960183 31 6 0 -0.697887 10.542419 2.259048 32 1 0 4.029003 12.289451 4.960070 33 1 0 0.037410 12.824334 3.946929 34 1 0 0.991747 7.854001 5.328315 35 1 0 -2.085142 8.975126 4.125335 36 1 0 -2.727356 7.232242 8.982043 37 1 0 -1.127639 6.672355 10.482495 38 1 0 0.464434 5.577781 11.987978 39 1 0 3.110733 4.872434 8.683971 40 1 0 1.494951 5.956810 7.169183 41 1 0 1.937654 8.464632 2.381738 42 1 0 0.534636 10.864766 -0.868143 43 1 0 -1.328741 11.713581 0.596321 44 1 0 -0.907555 10.831546 5.209470 45 1 0 0.199146 9.921071 6.243317 46 1 0 -0.412147 6.452181 3.721679 47 1 0 -2.178094 6.518179 3.627630 48 1 0 -1.197718 7.387446 2.442139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647022 4.215468 4.784575 0.000000 5 N 5.382625 3.401865 5.619264 3.012837 0.000000 6 N 6.202025 4.665415 5.724529 3.113803 1.348681 7 N 7.487707 4.498649 5.767299 4.819108 2.185702 8 N 2.551100 5.225486 7.390681 2.793614 4.523580 9 N 9.328368 12.568307 13.214505 9.002489 10.430051 10 C 7.364424 5.126627 5.781984 4.237980 2.077032 11 C 6.297006 3.287827 5.641581 4.141723 1.342568 12 C 3.966851 2.903773 5.893349 2.414963 1.442450 13 C 3.993453 2.856061 4.868962 1.405055 2.493536 14 C 2.844650 3.066404 5.789330 2.437355 3.822664 15 C 3.752969 3.991129 5.463715 2.909596 5.033112 16 C 1.731159 4.206430 7.104366 2.955923 4.301199 17 C 1.711866 6.243513 9.474279 4.990790 5.951784 18 C 2.538383 6.275050 8.760621 4.097412 5.467155 19 C 8.171580 11.458480 12.308097 7.974152 9.425908 20 C 3.975438 7.546975 9.488399 4.770952 6.242650 21 C 4.688189 8.631999 10.857549 6.108090 7.267065 22 C 6.059616 9.846603 11.669320 6.984820 8.201163 23 C 6.749030 10.107800 11.256497 6.766954 8.246100 24 C 6.283989 9.205528 9.944296 5.592035 7.362120 25 C 4.971899 7.896529 8.988353 4.458805 6.311298 26 C 5.204128 2.363726 3.615442 2.349641 2.869871 27 C 6.352221 3.613472 2.343372 2.640445 3.661741 28 C 7.503066 4.066513 1.344075 4.021577 4.602990 29 C 7.740954 3.611719 2.347437 4.930926 4.929562 30 C 6.833871 2.344125 3.602732 4.781205 4.368331 31 C 5.531249 1.355772 4.055061 3.669369 3.334845 32 H 8.283923 6.172020 6.163944 4.913740 3.115238 33 H 6.208913 2.657525 5.894269 4.682764 2.125880 34 H 4.138689 4.753306 5.717098 0.972602 3.451362 35 H 2.844897 2.359800 6.090117 3.348669 4.011347 36 H 2.442361 7.132809 10.547813 6.047814 6.851432 37 H 4.410464 8.649418 11.383063 6.625183 7.512217 38 H 6.753030 10.705056 12.721809 8.011595 9.059327 39 H 7.106787 9.642592 9.787450 5.758531 7.679968 40 H 4.915185 7.283275 7.966867 3.581687 5.776624 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764900 4.498128 2.587625 5.970623 5.889362 43 H 7.269948 2.557587 4.499282 5.745263 5.020531 44 H 3.696833 2.323805 6.411243 3.345482 2.051440 45 H 3.624968 3.890328 6.706621 2.569229 2.057734 46 H 4.223783 4.805375 5.409611 2.567402 5.213749 47 H 3.538322 4.576942 6.401313 3.903345 5.931481 48 H 4.648434 3.724833 4.678729 3.271881 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850244 6.688089 0.000000 9 N 9.807034 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152119 10.863046 0.000000 11 C 2.201369 1.318663 5.760556 11.720534 2.082952 12 C 2.440316 3.587320 3.289167 9.910077 3.468047 13 C 3.198291 4.419691 2.953876 9.960637 4.224020 14 C 4.643567 5.818265 2.463258 10.008174 5.715092 15 C 5.691025 6.889046 3.133083 10.287441 6.726709 16 C 4.971808 6.463479 1.301537 8.865644 6.189131 17 C 6.463541 8.097478 2.300814 7.744382 7.716037 18 C 5.740912 7.617437 1.376349 6.843735 7.045182 19 C 8.882491 11.095706 6.465057 1.159414 9.992899 20 C 6.220555 8.289060 2.455743 5.377781 7.515886 21 C 7.229098 9.254645 3.729609 4.819514 8.482303 22 C 7.971898 10.079883 4.867802 3.501349 9.181041 23 C 7.830823 10.036744 5.070826 2.586423 9.011775 24 C 6.910990 9.155683 4.228668 3.501567 8.108639 25 C 6.047370 8.245396 2.849235 4.820622 7.316331 26 C 3.621272 4.165705 4.409946 11.310340 4.258546 27 C 4.000684 4.543387 5.167412 11.524346 4.469968 28 C 4.962983 4.962429 6.510100 12.848676 5.124532 29 C 5.550362 5.068329 7.178614 13.908593 5.572794 30 C 5.280042 4.722886 6.658384 13.739975 5.398684 31 C 4.366370 4.258662 5.336320 12.503020 4.761867 32 H 2.094531 2.144697 6.883049 10.891915 1.077440 33 H 3.224362 2.147002 6.088922 12.467794 3.140536 34 H 3.497409 5.417397 1.961280 8.143397 4.744688 35 H 5.063387 5.866729 3.314893 10.914408 6.005899 36 H 7.351120 8.954549 3.340556 7.705692 8.582029 37 H 7.624949 9.511963 4.075905 5.620154 8.858100 38 H 8.841508 10.899583 5.825723 3.483166 10.018495 39 H 7.088685 9.347336 4.861794 3.484090 8.221006 40 H 5.505042 7.690709 2.492028 5.631990 6.768348 41 H 3.954449 4.918938 4.919409 10.749316 4.542464 42 H 6.461723 5.754153 8.247088 14.916443 6.338574 43 H 6.035305 5.191636 7.413519 14.629794 6.057149 44 H 3.283767 3.899720 3.763646 10.633760 4.107086 45 H 2.618465 4.195366 2.695700 8.930891 3.814510 46 H 5.622655 7.074738 2.924626 9.531941 6.711146 47 H 6.651943 7.841405 3.442840 10.486343 7.718222 48 H 5.879877 6.795542 4.132806 11.228149 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866812 3.896903 2.549982 1.529058 0.000000 16 C 5.365698 2.892111 2.503807 1.499649 2.477763 17 C 7.054209 4.644520 4.772228 3.903889 4.682932 18 C 6.703053 4.263533 4.238389 3.656512 4.326009 19 C 10.730361 8.835953 8.881157 8.881421 9.192115 20 C 7.544432 5.242697 5.249814 4.912713 5.438184 21 C 8.531392 6.310024 6.508879 6.131035 6.725121 22 C 9.485484 7.381168 7.567848 7.321310 7.829407 23 C 9.563986 7.548627 7.585022 7.508314 7.869313 24 C 8.698309 6.686755 6.541371 6.558234 6.809053 25 C 7.652513 5.486586 5.287180 5.200070 5.508858 26 C 3.289654 2.527684 1.516853 2.516191 3.004260 27 C 4.022736 3.635860 2.525834 3.555048 3.567973 28 C 4.603246 4.771023 3.793505 4.696188 4.572085 29 C 4.614905 5.106164 4.334264 5.072572 5.081121 30 C 3.982036 4.384014 3.832055 4.406798 4.702400 31 C 3.266210 3.081922 2.546903 3.134062 3.707938 32 H 3.123155 4.454100 5.118972 6.635844 7.563623 33 H 1.077243 2.824366 3.702390 4.709083 5.898159 34 H 4.704716 2.636491 1.919518 2.479500 3.009347 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918824 5.584717 5.821971 4.936893 5.688608 37 H 8.707679 6.489567 6.815506 6.306823 7.009116 38 H 10.311825 8.253961 8.534818 8.253651 8.805274 39 H 9.001663 7.130965 6.869970 7.025345 7.144849 40 H 7.109979 4.979837 4.552370 4.566394 4.737585 41 H 4.531309 3.894747 2.722406 3.780363 3.654287 42 H 5.438291 6.153167 5.413616 6.115857 6.037371 43 H 4.437387 5.042181 4.676268 5.095392 5.453630 44 H 2.639232 1.086291 2.183263 2.663874 4.134556 45 H 3.272442 1.087349 2.157230 2.846461 4.213116 46 H 6.183668 4.175040 2.772091 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818373 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598182 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763907 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722772 10.258218 6.734811 27 C 4.828116 7.187911 6.530274 10.534329 7.363072 28 C 6.071573 8.466907 7.874884 11.877202 8.739271 29 C 6.522921 8.911650 8.507851 12.898827 9.517893 30 C 5.829170 8.135098 7.910540 12.682278 9.047108 31 C 4.500107 6.782042 6.560221 11.426417 7.714707 32 H 7.059221 8.501375 7.732724 10.104670 8.038685 33 H 5.474140 7.182651 7.017636 11.440406 8.010784 34 H 2.470334 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825388 2.718478 2.721971 4.570560 2.155810 38 H 6.851478 5.050246 4.634620 2.667539 3.396652 39 H 6.157531 5.876055 4.619403 2.667717 3.397226 40 H 3.756317 4.032650 2.677033 4.580277 2.144399 41 H 4.847954 7.102632 6.268687 9.801403 6.920510 42 H 7.580114 9.971411 9.579858 13.921142 10.586346 43 H 6.474607 8.684670 8.601625 13.555065 9.809006 44 H 3.044628 4.662574 4.599624 9.535425 5.744043 45 H 2.631766 3.929852 3.455218 7.854347 4.314553 46 H 2.745161 4.782391 4.140476 8.473124 5.014398 47 H 2.699089 4.526496 4.395798 9.382223 5.560866 48 H 3.427878 5.713612 5.374972 10.150551 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053878 8.999572 7.885034 6.674435 27 C 8.706651 9.618983 9.369380 8.139031 7.046747 28 C 10.083639 11.000467 10.732925 9.484232 8.412837 29 C 10.820407 11.833988 11.694228 10.505089 9.356400 30 C 10.279645 11.387082 11.407669 10.316500 9.085669 31 C 8.923660 10.050486 10.126492 9.084964 7.825988 32 H 8.966005 9.529685 9.243925 8.345802 7.704979 33 H 8.978245 10.028577 10.214738 9.380368 8.252614 34 H 5.149249 6.027629 5.844139 4.703370 3.517862 35 H 6.802478 8.064210 8.377842 7.511493 6.139662 36 H 2.909835 4.235139 5.267317 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286420 9.087092 8.705359 7.418591 6.423731 42 H 11.894966 12.899886 12.734360 11.525813 10.396839 43 H 10.990526 12.148175 12.253527 11.212318 9.951652 44 H 6.708013 7.877745 8.206665 7.445514 6.197682 45 H 5.310532 6.356041 6.568147 5.796675 4.630902 46 H 6.362720 7.338455 7.212630 6.061737 4.842031 47 H 6.749201 7.894660 8.044739 7.085150 5.784573 48 H 7.780693 8.868325 8.852752 7.736738 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138653 5.137668 5.712900 6.259643 6.255209 33 H 3.393885 4.307483 4.737130 4.448497 3.557986 34 H 3.181743 3.591565 4.973218 5.854985 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234993 8.256591 9.528856 9.938520 9.113537 37 H 8.326270 9.154262 10.513620 11.135778 10.472818 38 H 10.034510 10.646445 12.028837 12.830299 12.335255 39 H 8.101015 8.172753 9.469637 10.584631 10.536086 40 H 5.845603 6.097631 7.445835 8.444677 8.270156 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263443 45 H 3.443757 4.433340 5.668855 6.124758 5.451765 46 H 3.360036 3.611720 4.716607 5.485242 5.324338 47 H 3.995950 4.611063 5.522607 5.912989 5.448137 48 H 2.664143 3.038879 3.795285 4.214904 3.949873 31 32 33 34 35 31 C 0.000000 32 H 5.717615 0.000000 33 H 2.932020 4.152755 0.000000 34 H 4.416203 5.388297 5.246256 0.000000 35 H 2.804266 7.004591 4.399256 3.488743 0.000000 36 H 7.763676 9.348797 8.016720 5.250527 5.199778 37 H 9.098745 9.414877 9.050846 5.696811 6.828839 38 H 10.984110 10.351046 10.832975 7.057644 8.936634 39 H 9.377310 8.350017 9.752825 4.963896 8.038057 40 H 7.067232 7.169655 7.724652 2.690974 5.585007 41 H 3.358322 5.064659 5.006771 3.154350 4.414026 42 H 3.376736 6.943227 5.222266 6.904328 5.947167 43 H 2.129381 6.933928 3.785065 6.532442 4.530477 44 H 2.971960 5.153377 2.541294 3.533729 2.451194 45 H 4.130997 4.682281 3.705198 2.395459 3.255554 46 H 4.353272 7.438490 6.391961 2.552900 3.054031 47 H 4.500948 8.579687 6.691637 3.837270 2.508573 48 H 3.199564 7.595278 5.774919 3.652594 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175886 8.844803 10.138250 7.348342 5.422618 42 H 10.993724 12.213781 13.900970 11.566641 9.466195 43 H 9.610351 11.099137 13.062671 11.485656 9.182384 44 H 5.522587 6.719531 8.685191 7.983094 5.777158 45 H 4.826472 5.503194 7.206640 6.318454 4.272202 46 H 5.800010 6.802135 8.358509 6.287339 3.970856 47 H 5.429669 6.936598 8.818316 7.499783 5.133126 48 H 6.718201 8.072397 9.857011 7.990525 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118505 1.767085 0.000000 46 H 3.371492 6.436906 6.187918 4.651643 4.331921 47 H 4.720202 6.816429 6.074738 4.766720 4.906400 48 H 3.315801 5.103995 4.705280 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389084 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6492137361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6093616458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000042 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000005729 0.000002160 2 9 0.000002894 0.000004355 0.000001992 3 9 -0.000002734 -0.000002429 -0.000001314 4 8 -0.000001195 -0.000001284 -0.000000561 5 7 0.000005018 -0.000000977 -0.000000035 6 7 0.000004805 -0.000003897 -0.000000939 7 7 0.000007050 -0.000003089 -0.000000275 8 7 -0.000001541 0.000001181 0.000000407 9 7 -0.000003708 -0.000007417 -0.000003367 10 6 0.000006250 -0.000004973 -0.000000910 11 6 0.000006360 -0.000000723 0.000000391 12 6 0.000003060 0.000000417 0.000000592 13 6 0.000000509 0.000000745 0.000000251 14 6 -0.000001207 0.000003181 0.000001177 15 6 -0.000004047 0.000003434 0.000000886 16 6 -0.000000935 0.000003104 0.000001129 17 6 -0.000000242 0.000003986 0.000001470 18 6 -0.000001012 0.000001774 0.000000502 19 6 -0.000003080 -0.000006007 -0.000002566 20 6 -0.000001657 -0.000000204 -0.000000241 21 6 -0.000000860 -0.000000026 -0.000000157 22 6 -0.000001420 -0.000001827 -0.000000937 23 6 -0.000002746 -0.000003946 -0.000001923 24 6 -0.000003483 -0.000004224 -0.000002115 25 6 -0.000002873 -0.000002409 -0.000001251 26 6 0.000000186 0.000000924 0.000000305 27 6 -0.000001239 -0.000000879 -0.000000501 28 6 -0.000001365 -0.000000813 -0.000000299 29 6 -0.000000078 0.000001092 0.000000316 30 6 0.000001387 0.000002752 0.000001187 31 6 0.000001416 0.000002613 0.000001233 32 1 0.000006662 -0.000006685 -0.000001814 33 1 0.000006927 0.000000819 0.000001218 34 1 -0.000001276 -0.000001190 -0.000000634 35 1 -0.000000165 0.000004778 0.000001828 36 1 0.000000133 0.000004873 0.000001931 37 1 0.000000167 0.000001609 0.000000642 38 1 -0.000000786 -0.000001693 -0.000000718 39 1 -0.000004442 -0.000005865 -0.000002805 40 1 -0.000003525 -0.000002538 -0.000001395 41 1 -0.000002346 -0.000002232 -0.000001192 42 1 -0.000000194 0.000001056 0.000000374 43 1 0.000002417 0.000004168 0.000001912 44 1 0.000004011 0.000002318 0.000001366 45 1 0.000003166 0.000000100 0.000000446 46 1 -0.000005080 0.000001770 0.000000068 47 1 -0.000005016 0.000005041 0.000001332 48 1 -0.000004254 0.000003508 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007417 RMS 0.000002803 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 0.000000066 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= 6.78D-11 DEPred=-2.69D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-7.77082611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955688D-03 Quartic linear search produced a step of -0.88319. Iteration 1 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 0.00000 -0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 -0.00000 -0.00000 0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 -0.00000 -0.00000 0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R37 2.64322 0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00913 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 -0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.674604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103200 6.706989 2 9 0 -1.697887 11.030895 3.033326 3 9 0 2.321187 9.169578 -0.074197 4 8 0 1.177295 8.315276 4.492405 5 7 0 1.079638 11.286687 4.980739 6 7 0 2.365485 11.070316 5.325296 7 7 0 2.158479 13.025131 4.211838 8 7 0 -0.480521 7.326304 6.511778 9 7 0 3.577074 4.015036 12.028572 10 6 0 2.968287 12.140119 4.843907 11 6 0 0.977164 12.448424 4.315640 12 6 0 0.046928 10.313804 5.240877 13 6 0 0.063484 9.133603 4.239533 14 6 0 -1.258144 8.319283 4.395901 15 6 0 -1.262549 7.089612 3.487106 16 6 0 -1.427918 7.895399 5.824342 17 6 0 -2.170533 7.374858 8.072306 18 6 0 -0.877213 7.027836 7.795480 19 6 0 2.820739 4.525167 11.313056 20 6 0 0.069091 6.385298 8.712485 21 6 0 -0.209401 6.270664 10.078581 22 6 0 0.686340 5.659766 10.934059 23 6 0 1.889808 5.153201 10.432548 24 6 0 2.181389 5.264889 9.070380 25 6 0 1.275720 5.875529 8.223217 26 6 0 0.192790 9.629637 2.811923 27 6 0 1.221355 9.171548 1.995044 28 6 0 1.317749 9.627880 0.693664 29 6 0 0.424149 10.533361 0.153406 30 6 0 -0.604205 11.000366 0.960200 31 6 0 -0.697873 10.542424 2.259061 32 1 0 4.028997 12.289462 4.959954 33 1 0 0.037352 12.824361 3.947023 34 1 0 0.991753 7.853980 5.328309 35 1 0 -2.085134 8.975122 4.125332 36 1 0 -2.727362 7.232232 8.982035 37 1 0 -1.127629 6.672395 10.482499 38 1 0 0.464441 5.577825 11.987989 39 1 0 3.110713 4.872398 8.683977 40 1 0 1.494933 5.956768 7.169182 41 1 0 1.937660 8.464626 2.381731 42 1 0 0.534650 10.864796 -0.868128 43 1 0 -1.328723 11.713605 0.596345 44 1 0 -0.907544 10.831516 5.209496 45 1 0 0.199184 9.921049 6.243319 46 1 0 -0.412155 6.452166 3.721680 47 1 0 -2.178100 6.518181 3.627615 48 1 0 -1.197704 7.387440 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849589 0.000000 3 F 8.626096 5.410560 0.000000 4 O 4.647026 4.215467 4.784577 0.000000 5 N 5.382629 3.401836 5.619251 3.012855 0.000000 6 N 6.202057 4.665370 5.724447 3.113800 1.348681 7 N 7.487699 4.498603 5.767310 4.819147 2.185702 8 N 2.551100 5.225476 7.390690 2.793616 4.523584 9 N 9.328367 12.568291 13.214522 9.002490 10.430056 10 C 7.364443 5.126574 5.781920 4.237998 2.077032 11 C 6.296986 3.287798 5.641623 4.141765 1.342568 12 C 3.966854 2.903770 5.893345 2.414965 1.442451 13 C 3.993455 2.856060 4.868962 1.405054 2.493537 14 C 2.844650 3.066402 5.789334 2.437354 3.822662 15 C 3.752966 3.991133 5.463726 2.909590 5.033112 16 C 1.731160 4.206422 7.104371 2.955925 4.301202 17 C 1.711866 6.243502 9.474285 4.990794 5.951790 18 C 2.538383 6.275037 8.760630 4.097415 5.467161 19 C 8.171580 11.458464 12.308113 7.974153 9.425913 20 C 3.975438 7.546961 9.488410 4.770954 6.242656 21 C 4.688189 8.631976 10.857554 6.108087 7.267056 22 C 6.059615 9.846580 11.669328 6.984818 8.201155 23 C 6.749029 10.107785 11.256512 6.766956 8.246105 24 C 6.283988 9.205521 9.944317 5.592041 7.362138 25 C 4.971898 7.896524 8.988373 4.458813 6.311319 26 C 5.204128 2.363726 3.615442 2.349641 2.869857 27 C 6.352224 3.613472 2.343372 2.640446 3.661731 28 C 7.503067 4.066513 1.344076 4.021578 4.602972 29 C 7.740953 3.611719 2.347437 4.930927 4.929535 30 C 6.833867 2.344126 3.602732 4.781205 4.368299 31 C 5.531245 1.355772 4.055061 3.669369 3.334817 32 H 8.283952 6.171960 6.163844 4.913752 3.115238 33 H 6.208869 2.657521 5.894365 4.682815 2.125880 34 H 4.138696 4.753303 5.717103 0.972602 3.451378 35 H 2.844897 2.359796 6.090117 3.348669 4.011339 36 H 2.442361 7.132797 10.547820 6.047819 6.851440 37 H 4.410463 8.649387 11.383062 6.625177 7.512196 38 H 6.753030 10.705028 12.721814 8.011591 9.059312 39 H 7.106787 9.642591 9.787478 5.758541 7.679997 40 H 4.915184 7.283279 7.966893 3.581702 5.776659 41 H 6.501273 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889333 43 H 7.269942 2.557587 4.499283 5.745263 5.020495 44 H 3.696812 2.323813 6.411252 3.345480 2.051439 45 H 3.624995 3.890333 6.706610 2.569224 2.057736 46 H 4.223774 4.805382 5.409637 2.567400 5.213758 47 H 3.538321 4.576939 6.401320 3.903343 5.931480 48 H 4.648435 3.724843 4.678732 3.271866 5.180244 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850270 6.688100 0.000000 9 N 9.807081 12.012309 7.606812 0.000000 10 C 1.318932 1.355930 6.152145 10.863103 0.000000 11 C 2.201369 1.318663 5.760554 11.720533 2.082952 12 C 2.440317 3.587320 3.289156 9.910056 3.468047 13 C 3.198273 4.419702 2.953873 9.960631 4.224013 14 C 4.643560 5.818264 2.463258 10.008175 5.715086 15 C 5.691008 6.889053 3.133086 10.287449 6.726700 16 C 4.971827 6.463480 1.301537 8.865644 6.189145 17 C 6.463585 8.097478 2.300814 7.744381 7.716070 18 C 5.740953 7.617445 1.376349 6.843735 7.045217 19 C 8.882539 11.095732 6.465057 1.159414 9.992955 20 C 6.220600 8.289074 2.455743 5.377781 7.515929 21 C 7.229137 9.254640 3.729607 4.819514 8.482335 22 C 7.971939 10.079884 4.867800 3.501349 9.181079 23 C 7.830871 10.036767 5.070825 2.586423 9.011828 24 C 6.911044 9.155726 4.228669 3.501567 8.108704 25 C 6.047424 8.245437 2.849237 4.820622 7.316392 26 C 3.621216 4.165703 4.409945 11.310338 4.258505 27 C 4.000617 4.543401 5.167417 11.524353 4.469922 28 C 4.962901 4.962428 6.510106 12.848685 5.124464 29 C 5.550275 5.068303 7.178617 13.908597 5.572711 30 C 5.279964 4.722844 6.658382 13.739971 5.398603 31 C 4.366306 4.258629 5.336316 12.503012 4.761805 32 H 2.094531 2.144697 6.883084 10.892002 1.077440 33 H 3.224362 2.147002 6.088907 12.467770 3.140536 34 H 3.497423 5.417431 1.961283 8.143397 4.744715 35 H 5.063375 5.866713 3.314892 10.914407 6.005882 36 H 7.351172 8.954547 3.340556 7.705689 8.582067 37 H 7.624979 9.511938 4.075901 5.620154 8.858118 38 H 8.841545 10.899572 5.825721 3.483165 10.018526 39 H 7.088744 9.347397 4.861796 3.484090 8.221082 40 H 5.505102 7.690769 2.492033 5.631990 6.768419 41 H 3.954394 4.918970 4.919418 10.749330 4.542439 42 H 6.461632 5.754122 8.247091 14.916449 6.338484 43 H 6.035228 5.191577 7.413515 14.629786 6.057061 44 H 3.283772 3.899714 3.763615 10.633721 4.107087 45 H 2.618482 4.195365 2.695695 8.930861 3.814519 46 H 5.622649 7.074765 2.924626 9.531946 6.711154 47 H 6.651934 7.841405 3.442852 10.486365 7.718215 48 H 5.879839 6.795541 4.132806 11.228152 6.761061 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439279 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866826 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644515 4.772228 3.903889 4.682932 18 C 6.703042 4.263522 4.238386 3.656512 4.326012 19 C 10.730359 8.835932 8.881152 8.881421 9.192122 20 C 7.544424 5.242681 5.249810 4.912713 5.438189 21 C 8.531362 6.309997 6.508868 6.131033 6.725128 22 C 9.485459 7.381141 7.567838 7.321309 7.829414 23 C 9.563982 7.548607 7.585017 7.508314 7.869320 24 C 8.698327 6.686745 6.541372 6.558237 6.809058 25 C 7.652531 5.486580 5.287182 5.200072 5.508861 26 C 3.289677 2.527682 1.516852 2.516192 3.004265 27 C 4.022775 3.635858 2.525835 3.555051 3.567981 28 C 4.603279 4.771019 3.793505 4.696191 4.572096 29 C 4.614920 5.106159 4.334263 5.072575 5.081133 30 C 3.982032 4.384009 3.832054 4.406799 4.702410 31 C 3.266206 3.081918 2.546902 3.134062 3.707946 32 H 3.123155 4.454101 5.118959 6.635837 7.563608 33 H 1.077243 2.824367 3.702423 4.709089 5.898186 34 H 4.704745 2.636488 1.919518 2.479502 3.009345 35 H 4.634405 2.753579 2.157480 1.089607 2.153862 36 H 7.918801 5.584714 5.821972 4.936893 5.688608 37 H 8.707630 6.489534 6.815491 6.306818 7.009122 38 H 10.311787 8.253929 8.534805 8.253648 8.805283 39 H 9.001698 7.130962 6.869975 7.025349 7.144853 40 H 7.110020 4.979843 4.552380 4.566399 4.737586 41 H 4.531358 3.894746 2.722407 3.780367 3.654293 42 H 5.438304 6.153162 5.413615 6.115860 6.037384 43 H 4.437368 5.042176 4.676267 5.095393 5.453640 44 H 2.639222 1.086291 2.183262 2.663864 4.134549 45 H 3.272434 1.087350 2.157230 2.846474 4.213123 46 H 6.183697 4.175041 2.772095 2.157870 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818388 4.236233 2.805410 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192007 5.722771 10.258216 6.734810 27 C 4.828119 7.187914 6.530279 10.534336 7.363078 28 C 6.071576 8.466910 7.874888 11.877211 8.739277 29 C 6.522923 8.911649 8.507852 12.898831 9.517895 30 C 5.829168 8.135093 7.910536 12.682274 9.047104 31 C 4.500104 6.782036 6.560215 11.426410 7.714701 32 H 7.059241 8.501425 7.732775 10.104754 8.038749 33 H 5.474122 7.182604 7.017603 11.440380 8.010753 34 H 2.470339 4.214158 3.203510 7.088257 3.802759 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756320 4.032648 2.677033 4.580277 2.144399 41 H 4.847960 7.102640 6.268696 9.801415 6.920520 42 H 7.580116 9.971411 9.579860 13.921147 10.586349 43 H 6.474604 8.684662 8.601618 13.555057 9.808999 44 H 3.044604 4.662543 4.599589 9.535386 5.744006 45 H 2.631779 3.929865 3.455215 7.854319 4.314538 46 H 2.745157 4.782384 4.140473 8.473129 5.014399 47 H 2.699094 4.526503 4.395810 9.382244 5.560883 48 H 3.427878 5.713614 5.374973 10.150553 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015533 9.053870 8.999571 7.885039 6.674441 27 C 8.706651 9.618984 9.369387 8.139044 7.046761 28 C 10.083638 11.000468 10.732933 9.484247 8.412851 29 C 10.820401 11.833983 11.694231 10.505100 9.356411 30 C 10.279632 11.387071 11.407664 10.316504 9.085675 31 C 8.923645 10.050472 10.126485 9.084965 7.825991 32 H 8.966063 9.529751 9.244005 8.345890 7.705060 33 H 8.978187 10.028523 10.214711 9.380368 8.252615 34 H 5.149247 6.027627 5.844140 4.703374 3.517868 35 H 6.802474 8.064206 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286426 9.087099 8.705371 7.418609 6.423749 42 H 11.894961 12.899882 12.734365 11.525825 10.396851 43 H 10.990509 12.148159 12.253519 11.212319 9.951655 44 H 6.707963 7.877696 8.206626 7.445487 6.197658 45 H 5.310507 6.356012 6.568121 5.796657 4.630891 46 H 6.362723 7.338460 7.212633 6.061739 4.842031 47 H 6.749222 7.894682 8.044759 7.085165 5.784585 48 H 7.780697 8.868329 8.852754 7.736739 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138598 5.137600 5.712803 6.259531 6.255107 33 H 3.393946 4.307566 4.737219 4.448575 3.558042 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234993 8.256595 9.528859 9.938520 9.113532 37 H 8.326255 9.154256 10.513613 11.135764 10.472798 38 H 10.034499 10.646442 12.028835 12.830290 12.335238 39 H 8.101026 8.172771 9.469658 10.584648 10.536097 40 H 5.845618 6.097652 7.445857 8.444696 8.270170 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237017 4.263454 45 H 3.443754 4.433332 5.668846 6.124752 5.451762 46 H 3.360050 3.611740 4.716631 5.485266 5.324358 47 H 3.995951 4.611067 5.522613 5.912994 5.448140 48 H 2.664144 3.038878 3.795289 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717540 0.000000 33 H 2.932065 4.152755 0.000000 34 H 4.416203 5.388324 5.246286 0.000000 35 H 2.804264 7.004573 4.399248 3.488746 0.000000 36 H 7.763671 9.348855 8.016664 5.250533 5.199778 37 H 9.098723 9.414921 9.050764 5.696806 6.828832 38 H 10.984091 10.351106 10.832905 7.057640 8.936629 39 H 9.377317 8.350115 9.752845 4.963903 8.038060 40 H 7.067243 7.169740 7.724680 2.690988 5.585012 41 H 3.358322 5.064612 5.006855 3.154354 4.414026 42 H 3.376736 6.943102 5.222343 6.904331 5.947165 43 H 2.129381 6.933820 3.785100 6.532442 4.530474 44 H 2.971969 5.153379 2.541279 3.533719 2.451189 45 H 4.130996 4.682294 3.705184 2.395451 3.255573 46 H 4.353287 7.438493 6.392003 2.552899 3.054031 47 H 4.500949 8.579677 6.691648 3.837275 2.508570 48 H 3.199574 7.595237 5.774960 3.652585 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263615 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466010 0.000000 41 H 8.175894 8.844803 10.138254 7.348365 5.422642 42 H 10.993724 12.213768 13.900962 11.566661 9.466215 43 H 9.610343 11.099112 13.062649 11.485665 9.182396 44 H 5.522557 6.719471 8.685136 7.983076 5.777148 45 H 4.826486 5.503166 7.206607 6.318440 4.272202 46 H 5.800002 6.802138 8.358514 6.287340 3.970852 47 H 5.429675 6.936620 8.818341 7.499796 5.133132 48 H 6.718203 8.072401 9.857016 7.990525 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715573 0.000000 45 H 4.478318 7.181635 6.118503 1.767085 0.000000 46 H 3.371512 6.436932 6.187937 4.651636 4.331922 47 H 4.720208 6.816435 6.074740 4.766709 4.906413 48 H 3.315793 5.104008 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498741181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100220082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= 0.000011 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000034 -0.000002 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 436. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 0.000005693 0.000002192 2 9 0.000002929 0.000004301 0.000001979 3 9 -0.000002742 -0.000002430 -0.000001285 4 8 -0.000001078 -0.000001229 -0.000000565 5 7 0.000004862 -0.000001157 0.000000187 6 7 0.000004406 -0.000003737 -0.000000790 7 7 0.000007403 -0.000002990 -0.000000356 8 7 -0.000001487 0.000001201 0.000000191 9 7 -0.000003650 -0.000007466 -0.000003331 10 6 0.000006283 -0.000004761 -0.000000978 11 6 0.000006374 -0.000001230 0.000000282 12 6 0.000003305 0.000000710 0.000000591 13 6 0.000000203 0.000000816 0.000000190 14 6 -0.000001062 0.000003215 0.000001186 15 6 -0.000004069 0.000003337 0.000000789 16 6 -0.000001050 0.000003190 0.000001108 17 6 -0.000000213 0.000004066 0.000001538 18 6 -0.000001139 0.000001716 0.000000610 19 6 -0.000003157 -0.000005950 -0.000002622 20 6 -0.000001624 -0.000000208 -0.000000292 21 6 -0.000000863 -0.000000075 -0.000000087 22 6 -0.000001416 -0.000001846 -0.000000881 23 6 -0.000002728 -0.000003962 -0.000001898 24 6 -0.000003446 -0.000004242 -0.000002096 25 6 -0.000002873 -0.000002348 -0.000001264 26 6 0.000000121 0.000000912 0.000000253 27 6 -0.000001412 -0.000000808 -0.000000364 28 6 -0.000001289 -0.000000793 -0.000000498 29 6 -0.000000100 0.000001061 0.000000371 30 6 0.000001269 0.000002760 0.000001333 31 6 0.000001567 0.000002486 0.000001206 32 1 0.000006635 -0.000006719 -0.000001772 33 1 0.000006902 0.000000898 0.000001162 34 1 -0.000001307 -0.000001234 -0.000000640 35 1 -0.000000083 0.000004742 0.000001852 36 1 0.000000123 0.000004891 0.000001919 37 1 0.000000151 0.000001596 0.000000628 38 1 -0.000000777 -0.000001690 -0.000000761 39 1 -0.000004456 -0.000005869 -0.000002800 40 1 -0.000003536 -0.000002541 -0.000001416 41 1 -0.000002305 -0.000002266 -0.000001177 42 1 -0.000000181 0.000001055 0.000000350 43 1 0.000002428 0.000004169 0.000001874 44 1 0.000004157 0.000002370 0.000001460 45 1 0.000003108 0.000000012 0.000000346 46 1 -0.000005079 0.000001789 0.000000048 47 1 -0.000005006 0.000005057 0.000001366 48 1 -0.000004277 0.000003514 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002804 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 0.000000051 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= -4.96D-11 DEPred=-2.67D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.56760409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39553 0.60447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 -0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 -0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 -0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 -0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 -0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 -0.00000 0.00000 1.93275 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 0.00000 1.89844 A21 1.91360 0.00000 -0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91842 0.00000 -0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 -0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 -0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000022 0.000004 NO Predicted change in Energy=-3.349972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103216 6.706993 2 9 0 -1.697899 11.030888 3.033315 3 9 0 2.321190 9.169582 -0.074195 4 8 0 1.177295 8.315289 4.492408 5 7 0 1.079630 11.286688 4.980750 6 7 0 2.365467 11.070324 5.325351 7 7 0 2.158494 13.025120 4.211852 8 7 0 -0.480523 7.326298 6.511773 9 7 0 3.577078 4.015028 12.028561 10 6 0 2.968282 12.140119 4.843962 11 6 0 0.977176 12.448412 4.315626 12 6 0 0.046913 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258145 8.319280 4.395898 15 6 0 -1.262542 7.089608 3.487105 16 6 0 -1.427919 7.895397 5.824339 17 6 0 -2.170525 7.374875 8.072310 18 6 0 -0.877209 7.027840 7.795478 19 6 0 2.820742 4.525161 11.313046 20 6 0 0.069094 6.385301 8.712481 21 6 0 -0.209386 6.270685 10.078581 22 6 0 0.686354 5.659784 10.934057 23 6 0 1.889811 5.153198 10.432540 24 6 0 2.181381 5.264867 9.070368 25 6 0 1.275712 5.875511 8.223207 26 6 0 0.192785 9.629639 2.811920 27 6 0 1.221354 9.171552 1.995044 28 6 0 1.317748 9.627881 0.693663 29 6 0 0.424144 10.533356 0.153400 30 6 0 -0.604214 11.000358 0.960191 31 6 0 -0.697881 10.542419 2.259053 32 1 0 4.028989 12.289466 4.960041 33 1 0 0.037375 12.824340 3.946973 34 1 0 0.991751 7.853987 5.328309 35 1 0 -2.085138 8.975114 4.125326 36 1 0 -2.727349 7.232258 8.982044 37 1 0 -1.127605 6.672432 10.482504 38 1 0 0.464465 5.577857 11.987990 39 1 0 3.110696 4.872360 8.683961 40 1 0 1.494916 5.956737 7.169169 41 1 0 1.937662 8.464635 2.381734 42 1 0 0.534646 10.864789 -0.868134 43 1 0 -1.328735 11.713592 0.596332 44 1 0 -0.907557 10.831524 5.209481 45 1 0 0.199156 9.921054 6.243318 46 1 0 -0.412141 6.452169 3.721678 47 1 0 -2.178087 6.518169 3.627617 48 1 0 -1.197701 7.387435 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382608 3.401853 5.619259 3.012844 0.000000 6 N 6.202022 4.665397 5.724498 3.113802 1.348681 7 N 7.487684 4.498631 5.767308 4.819125 2.185702 8 N 2.551100 5.225482 7.390687 2.793617 4.523583 9 N 9.328367 12.568298 13.214514 9.002488 10.430049 10 C 7.364414 5.126606 5.781963 4.237989 2.077032 11 C 6.296978 3.287814 5.641599 4.141740 1.342568 12 C 3.966835 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752977 3.991134 5.463724 2.909593 5.033113 16 C 1.731159 4.206425 7.104370 2.955925 4.301198 17 C 1.711866 6.243499 9.474282 4.990789 5.951768 18 C 2.538383 6.275039 8.760626 4.097411 5.467147 19 C 8.171579 11.458471 12.308106 7.974151 9.425906 20 C 3.975438 7.546965 9.488405 4.770952 6.242644 21 C 4.688189 8.631975 10.857545 6.108078 7.267031 22 C 6.059615 9.846581 11.669318 6.984810 8.201133 23 C 6.749029 10.107791 11.256505 6.766954 8.246097 24 C 6.283987 9.205532 9.944314 5.592046 7.362144 25 C 4.971897 7.896535 8.988371 4.458818 6.311324 26 C 5.204123 2.363726 3.615442 2.349642 2.869866 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602983 29 C 7.740950 3.611719 2.347437 4.930928 4.929551 30 C 6.833863 2.344125 3.602732 4.781205 4.368319 31 C 5.531240 1.355772 4.055061 3.669369 3.334834 32 H 8.283917 6.171996 6.163910 4.913748 3.115238 33 H 6.208874 2.657521 5.894307 4.682783 2.125880 34 H 4.138691 4.753306 5.717101 0.972602 3.451370 35 H 2.844897 2.359798 6.090116 3.348669 4.011344 36 H 2.442362 7.132793 10.547816 6.047812 6.851412 37 H 4.410463 8.649381 11.383050 6.625163 7.512160 38 H 6.753030 10.705026 12.721802 8.011580 9.059283 39 H 7.106786 9.642606 9.787478 5.758551 7.680013 40 H 4.915182 7.283294 7.966896 3.581718 5.776680 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970625 5.889351 43 H 7.269938 2.557587 4.499282 5.745264 5.020516 44 H 3.696804 2.323808 6.411247 3.345480 2.051440 45 H 3.624961 3.890330 6.706617 2.569226 2.057734 46 H 4.223788 4.805381 5.409629 2.567402 5.213753 47 H 3.538337 4.576943 6.401320 3.903344 5.931481 48 H 4.648442 3.724842 4.678733 3.271873 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688095 0.000000 9 N 9.807050 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152132 10.863065 0.000000 11 C 2.201369 1.318663 5.760556 11.720530 2.082952 12 C 2.440317 3.587320 3.289163 9.910065 3.468046 13 C 3.198284 4.419697 2.953876 9.960633 4.224018 14 C 4.643565 5.818266 2.463257 10.008173 5.715091 15 C 5.691019 6.889052 3.133080 10.287440 6.726708 16 C 4.971814 6.463476 1.301537 8.865643 6.189135 17 C 6.463540 8.097456 2.300814 7.744381 7.716030 18 C 5.740919 7.617429 1.376349 6.843735 7.045186 19 C 8.882507 11.095712 6.465056 1.159414 9.992917 20 C 6.220565 8.289056 2.455743 5.377781 7.515894 21 C 7.229081 9.254607 3.729606 4.819514 8.482280 22 C 7.971885 10.079851 4.867800 3.501349 9.181024 23 C 7.830837 10.036747 5.070825 2.586423 9.011790 24 C 6.911032 9.155720 4.228669 3.501567 8.108687 25 C 6.047414 8.245433 2.849237 4.820622 7.316379 26 C 3.621251 4.165707 4.409947 11.310339 4.258532 27 C 4.000659 4.543396 5.167416 11.524350 4.469953 28 C 4.962952 4.962433 6.510105 12.848681 5.124509 29 C 5.550328 5.068322 7.178617 13.908595 5.572764 30 C 5.280011 4.722871 6.658384 13.739972 5.398654 31 C 4.366345 4.258650 5.336319 12.503015 4.761844 32 H 2.094531 2.144697 6.883066 10.891947 1.077440 33 H 3.224362 2.147002 6.088915 12.467780 3.140536 34 H 3.497417 5.417414 1.961284 8.143396 4.744701 35 H 5.063383 5.866723 3.314892 10.914406 6.005893 36 H 7.351118 8.954520 3.340556 7.705689 8.582018 37 H 7.624909 9.511895 4.075900 5.620154 8.858050 38 H 8.841480 10.899531 5.825720 3.483165 10.018459 39 H 7.088750 9.347402 4.861797 3.484090 8.221082 40 H 5.505116 7.690780 2.492033 5.631990 6.768428 41 H 3.954429 4.918955 4.919415 10.749323 4.542458 42 H 6.461688 5.754144 8.247091 14.916446 6.338541 43 H 6.035274 5.191614 7.413518 14.629789 6.057115 44 H 3.283769 3.899717 3.763633 10.633740 4.107086 45 H 2.618471 4.195364 2.695698 8.930875 3.814513 46 H 5.622654 7.074752 2.924621 9.531937 6.711152 47 H 6.651940 7.841407 3.442840 10.486348 7.718221 48 H 5.879863 6.795546 4.132802 11.228145 6.761081 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439268 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866819 3.896902 2.549982 1.529058 0.000000 16 C 5.365691 2.892106 2.503807 1.499649 2.477764 17 C 7.054181 4.644502 4.772222 3.903889 4.682939 18 C 6.703038 4.263519 4.238385 3.656512 4.326011 19 C 10.730356 8.835941 8.881154 8.881419 9.192114 20 C 7.544420 5.242683 5.249810 4.912712 5.438185 21 C 8.531348 6.309989 6.508862 6.131031 6.725127 22 C 9.485446 7.381136 7.567833 7.321307 7.829412 23 C 9.563979 7.548614 7.585018 7.508312 7.869313 24 C 8.698333 6.686762 6.541379 6.558235 6.809046 25 C 7.652538 5.486597 5.287189 5.200071 5.508850 26 C 3.289664 2.527683 1.516853 2.516192 3.004264 27 C 4.022753 3.635859 2.525835 3.555051 3.567979 28 C 4.603260 4.771021 3.793505 4.696190 4.572094 29 C 4.614912 5.106162 4.334264 5.072575 5.081131 30 C 3.982035 4.384012 3.832055 4.406800 4.702409 31 C 3.266209 3.081921 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702402 4.709084 5.898171 34 H 4.704729 2.636491 1.919519 2.479500 3.009343 35 H 4.634413 2.753578 2.157480 1.089607 2.153863 36 H 7.918789 5.584697 5.821965 4.936893 5.688617 37 H 8.707607 6.489515 6.815480 6.306816 7.009126 38 H 10.311769 8.253919 8.534797 8.253645 8.805282 39 H 9.001712 7.130987 6.869986 7.025348 7.144838 40 H 7.110036 4.979871 4.552395 4.566398 4.737570 41 H 4.531330 3.894747 2.722406 3.780366 3.654292 42 H 5.438296 6.153165 5.413616 6.115860 6.037382 43 H 4.437379 5.042179 4.676268 5.095393 5.453639 44 H 2.639227 1.086291 2.183262 2.663869 4.134553 45 H 3.272438 1.087349 2.157230 2.846466 4.213117 46 H 6.183681 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498511 2.163458 1.088352 48 H 5.818381 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714137 3.015033 2.496364 3.708428 1.398899 22 C 5.964674 4.392368 3.763906 2.446756 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828118 7.187911 6.530276 10.534332 7.363074 28 C 6.071576 8.466907 7.874886 11.877207 8.739274 29 C 6.522922 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135090 7.910535 12.682275 9.047104 31 C 4.500105 6.782033 6.560215 11.426412 7.714701 32 H 7.059227 8.501376 7.732734 10.104700 8.038703 33 H 5.474127 7.182611 7.017611 11.440391 8.010762 34 H 2.470338 4.214153 3.203507 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825383 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876052 4.619403 2.667717 3.397226 40 H 3.756320 4.032646 2.677032 4.580277 2.144399 41 H 4.847958 7.102636 6.268692 9.801409 6.920516 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684660 8.601619 13.555060 9.809000 44 H 3.044613 4.662542 4.599599 9.535404 5.744020 45 H 2.631768 3.929838 3.455206 7.854331 4.314537 46 H 2.745159 4.782395 4.140475 8.473120 5.014397 47 H 2.699092 4.526510 4.395806 9.382228 5.560874 48 H 3.427878 5.713619 5.374973 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015528 9.053865 8.999570 7.885044 6.674446 27 C 8.706643 9.618976 9.369383 8.139045 7.046762 28 C 10.083630 11.000460 10.732929 9.484247 8.412852 29 C 10.820395 11.833977 11.694229 10.505102 9.356413 30 C 10.279627 11.387067 11.407665 10.316509 9.085680 31 C 8.923641 10.050469 10.126487 9.084972 7.825997 32 H 8.965991 9.529678 9.243952 8.345863 7.705037 33 H 8.978191 10.028529 10.214721 9.380382 8.252629 34 H 5.149240 6.027621 5.844138 4.703378 3.517874 35 H 6.802473 8.064205 8.377840 7.511495 6.139665 36 H 2.909838 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087089 8.705365 7.418608 6.423749 42 H 11.894955 12.899876 12.734362 11.525827 10.396853 43 H 10.990506 12.148157 12.253521 11.212325 9.951661 44 H 6.707968 7.877704 8.206644 7.445512 6.197683 45 H 5.310494 6.356006 6.568131 5.796680 4.630912 46 H 6.362725 7.338459 7.212626 6.061726 4.842019 47 H 6.749220 7.894677 8.044745 7.085144 5.784565 48 H 7.780697 8.868327 8.852748 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138634 5.137645 5.712866 6.259602 6.255171 33 H 3.393909 4.307516 4.737165 4.448527 3.558007 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234987 8.256591 9.528855 9.938516 9.113528 37 H 8.326245 9.154244 10.513602 11.135755 10.472789 38 H 10.034491 10.646432 12.028825 12.830281 12.335232 39 H 8.101035 8.172776 9.469662 10.584654 10.536106 40 H 5.845629 6.097659 7.445863 8.444703 8.270180 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197663 5.176229 5.237011 4.263448 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360046 3.611734 4.716624 5.485259 5.324352 47 H 3.995953 4.611067 5.522613 5.912996 5.448142 48 H 2.664146 3.038880 3.795290 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717587 0.000000 33 H 2.932037 4.152755 0.000000 34 H 4.416204 5.388311 5.246268 0.000000 35 H 2.804265 7.004586 4.399252 3.488745 0.000000 36 H 7.763666 9.348795 8.016672 5.250527 5.199778 37 H 9.098714 9.414835 9.050763 5.696795 6.828830 38 H 10.984086 10.351019 10.832908 7.057631 8.936628 39 H 9.377327 8.350107 9.752863 4.963912 8.038061 40 H 7.067254 7.169744 7.724698 2.691004 5.585013 41 H 3.358322 5.064646 5.006804 3.154353 4.414025 42 H 3.376736 6.943181 5.222296 6.904330 5.947166 43 H 2.129381 6.933887 3.785077 6.532442 4.530475 44 H 2.971964 5.153377 2.541287 3.533726 2.451193 45 H 4.130997 4.682285 3.705192 2.395457 3.255563 46 H 4.353283 7.438495 6.391979 2.552895 3.054031 47 H 4.500952 8.579686 6.691641 3.837270 2.508572 48 H 3.199573 7.595265 5.774937 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263618 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175890 8.844791 10.138242 7.348368 5.422648 42 H 10.993721 12.213759 13.900954 11.566665 9.466221 43 H 9.610340 11.099105 13.062645 11.485675 9.182406 44 H 5.522553 6.719467 8.685140 7.983107 5.777180 45 H 4.826456 5.503138 7.206595 6.318474 4.272236 46 H 5.800015 6.802144 8.358516 6.287323 3.970833 47 H 5.429687 6.936626 8.818340 7.499769 5.133104 48 H 6.718210 8.072404 9.857016 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246476 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371505 6.436924 6.187932 4.651639 4.331918 47 H 4.720206 6.816436 6.074743 4.766715 4.906404 48 H 3.315797 5.104007 4.705293 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498197045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099676031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000006 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000084 0.000005700 0.000002240 2 9 0.000002866 0.000004307 0.000002048 3 9 -0.000002788 -0.000002423 -0.000001239 4 8 -0.000001000 -0.000001386 -0.000000753 5 7 0.000004732 -0.000001323 -0.000000051 6 7 0.000004754 -0.000003642 -0.000000754 7 7 0.000007404 -0.000003145 -0.000000330 8 7 -0.000001399 0.000001320 0.000000377 9 7 -0.000003628 -0.000007490 -0.000003304 10 6 0.000006223 -0.000004782 -0.000001138 11 6 0.000006473 -0.000000746 0.000000522 12 6 0.000003055 0.000000507 0.000000588 13 6 0.000000164 0.000000676 0.000000438 14 6 -0.000001131 0.000003142 0.000001029 15 6 -0.000004056 0.000003416 0.000000804 16 6 -0.000000836 0.000003215 0.000001121 17 6 -0.000000272 0.000004073 0.000001531 18 6 -0.000001091 0.000001670 0.000000517 19 6 -0.000003283 -0.000005839 -0.000002750 20 6 -0.000001628 -0.000000267 -0.000000309 21 6 -0.000000881 -0.000000020 -0.000000150 22 6 -0.000001352 -0.000001913 -0.000000896 23 6 -0.000002632 -0.000004027 -0.000001843 24 6 -0.000003431 -0.000004220 -0.000001982 25 6 -0.000002970 -0.000002323 -0.000001249 26 6 0.000000210 0.000000763 0.000000435 27 6 -0.000001183 -0.000000895 -0.000000589 28 6 -0.000001398 -0.000000714 -0.000000446 29 6 -0.000000041 0.000000971 0.000000416 30 6 0.000001417 0.000002755 0.000001131 31 6 0.000001329 0.000002755 0.000001164 32 1 0.000006589 -0.000006721 -0.000001804 33 1 0.000006874 0.000000900 0.000001205 34 1 -0.000001392 -0.000001156 -0.000000607 35 1 -0.000000125 0.000004806 0.000001817 36 1 0.000000120 0.000004867 0.000001875 37 1 0.000000169 0.000001545 0.000000623 38 1 -0.000000789 -0.000001717 -0.000000756 39 1 -0.000004454 -0.000005843 -0.000002798 40 1 -0.000003517 -0.000002523 -0.000001404 41 1 -0.000002307 -0.000002282 -0.000001142 42 1 -0.000000197 0.000001048 0.000000407 43 1 0.000002430 0.000004160 0.000001921 44 1 0.000004057 0.000002401 0.000001402 45 1 0.000003153 0.000000062 0.000000441 46 1 -0.000005051 0.000001767 0.000000075 47 1 -0.000005018 0.000005059 0.000001347 48 1 -0.000004254 0.000003513 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 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= -5.55D-11 DEPred=-3.35D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.86307187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 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0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 -0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 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D48 0.08549 -0.00000 0.00000 -0.00000 -0.00000 0.08549 D49 -3.06279 -0.00000 0.00000 -0.00000 -0.00000 -3.06279 D50 2.17400 -0.00000 0.00000 -0.00000 -0.00000 2.17400 D51 -0.97428 -0.00000 0.00000 0.00000 0.00000 -0.97428 D52 -2.00618 0.00000 0.00000 -0.00000 -0.00000 -2.00618 D53 1.12873 0.00000 0.00000 0.00000 0.00000 1.12873 D54 1.02062 0.00000 0.00000 -0.00000 -0.00000 1.02062 D55 3.11470 0.00000 0.00000 0.00000 0.00000 3.11470 D56 -1.07335 0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10455 -0.00000 0.00000 -0.00000 -0.00000 -1.10455 D58 0.98953 -0.00000 0.00000 -0.00000 -0.00000 0.98953 D59 3.08467 -0.00000 0.00000 -0.00000 -0.00000 3.08467 D60 3.09661 -0.00000 0.00000 -0.00000 -0.00000 3.09661 D61 -1.09249 -0.00000 0.00000 -0.00000 -0.00000 -1.09249 D62 1.00264 -0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.29995 0.00000 0.00000 0.00002 0.00002 2.29997 D64 -0.85170 0.00000 0.00000 0.00001 0.00001 -0.85169 D65 -1.84299 0.00000 0.00000 0.00002 0.00002 -1.84297 D66 1.28854 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D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.150236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103198 6.706988 2 9 0 -1.697888 11.030899 3.033327 3 9 0 2.321178 9.169575 -0.074202 4 8 0 1.177293 8.315276 4.492401 5 7 0 1.079643 11.286683 4.980742 6 7 0 2.365487 11.070309 5.325310 7 7 0 2.158495 13.025119 4.211841 8 7 0 -0.480522 7.326305 6.511777 9 7 0 3.577078 4.015048 12.028576 10 6 0 2.968295 12.140107 4.843920 11 6 0 0.977177 12.448417 4.315637 12 6 0 0.046928 10.313803 5.240876 13 6 0 0.063482 9.133603 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262554 7.089614 3.487104 16 6 0 -1.427919 7.895399 5.824342 17 6 0 -2.170534 7.374856 8.072305 18 6 0 -0.877213 7.027835 7.795479 19 6 0 2.820742 4.525177 11.313059 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209408 6.270651 10.078578 22 6 0 0.686333 5.659755 10.934057 23 6 0 1.889810 5.153208 10.432550 24 6 0 2.181399 5.264909 9.070384 25 6 0 1.275729 5.875547 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221350 9.171546 1.995040 28 6 0 1.317742 9.627879 0.693660 29 6 0 0.424143 10.533361 0.153404 30 6 0 -0.604209 11.000368 0.960199 31 6 0 -0.697876 10.542426 2.259060 32 1 0 4.029005 12.289448 4.959974 33 1 0 0.037369 12.824354 3.947012 34 1 0 0.991751 7.853979 5.328305 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727362 7.232230 8.982034 37 1 0 -1.127644 6.672367 10.482494 38 1 0 0.464429 5.577803 11.987985 39 1 0 3.110729 4.872431 8.683984 40 1 0 1.494948 5.956797 7.169188 41 1 0 1.937654 8.464623 2.381726 42 1 0 0.534643 10.864796 -0.868130 43 1 0 -1.328726 11.713608 0.596345 44 1 0 -0.907542 10.831520 5.209494 45 1 0 0.199180 9.921046 6.243318 46 1 0 -0.412156 6.452169 3.721673 47 1 0 -2.178103 6.518181 3.627618 48 1 0 -1.197715 7.387443 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382631 3.401842 5.619254 3.012851 0.000000 6 N 6.202054 4.665379 5.724464 3.113800 1.348681 7 N 7.487704 4.498611 5.767309 4.819139 2.185702 8 N 2.551100 5.225478 7.390690 2.793617 4.523580 9 N 9.328367 12.568291 13.214526 9.002492 10.430044 10 C 7.364443 5.126583 5.781933 4.237994 2.077032 11 C 6.296993 3.287803 5.641616 4.141756 1.342568 12 C 3.966856 2.903770 5.893346 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752964 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301202 17 C 1.711866 6.243504 9.474284 4.990796 5.951789 18 C 2.538383 6.275039 8.760630 4.097416 5.467158 19 C 8.171580 11.458464 12.308116 7.974155 9.425902 20 C 3.975438 7.546962 9.488411 4.770956 6.242650 21 C 4.688188 8.631981 10.857559 6.108093 7.267060 22 C 6.059615 9.846584 11.669332 6.984823 8.201156 23 C 6.749029 10.107785 11.256514 6.766958 8.246096 24 C 6.283989 9.205518 9.944316 5.592039 7.362119 25 C 4.971899 7.896521 8.988371 4.458809 6.311300 26 C 5.204128 2.363726 3.615442 2.349641 2.869860 27 C 6.352223 3.613472 2.343372 2.640446 3.661734 28 C 7.503066 4.066513 1.344076 4.021577 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833868 2.344126 3.602732 4.781205 4.368306 31 C 5.531246 1.355772 4.055061 3.669369 3.334822 32 H 8.283950 6.171971 6.163863 4.913749 3.115238 33 H 6.208879 2.657521 5.894349 4.682805 2.125880 34 H 4.138696 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359798 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851439 37 H 4.410462 8.649397 11.383068 6.625186 7.512210 38 H 6.753029 10.705035 12.721820 8.011598 9.059318 39 H 7.106788 9.642585 9.787475 5.758535 7.679970 40 H 4.915186 7.283272 7.966888 3.581692 5.776630 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889339 43 H 7.269944 2.557588 4.499282 5.745263 5.020502 44 H 3.696819 2.323812 6.411251 3.345481 2.051439 45 H 3.624993 3.890332 6.706612 2.569224 2.057736 46 H 4.223776 4.805381 5.409628 2.567399 5.213755 47 H 3.538317 4.576943 6.401320 3.903342 5.931480 48 H 4.648431 3.724842 4.678733 3.271871 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688095 0.000000 9 N 9.807061 12.012290 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863080 0.000000 11 C 2.201369 1.318663 5.760551 11.720522 2.082952 12 C 2.440317 3.587320 3.289155 9.910053 3.468047 13 C 3.198277 4.419700 2.953874 9.960632 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133088 10.287455 6.726701 16 C 4.971823 6.463479 1.301537 8.865644 6.189142 17 C 6.463578 8.097478 2.300814 7.744381 7.716065 18 C 5.740944 7.617441 1.376349 6.843735 7.045208 19 C 8.882519 11.095715 6.465057 1.159414 9.992933 20 C 6.220587 8.289066 2.455743 5.377781 7.515916 21 C 7.229133 9.254643 3.729608 4.819514 8.482333 22 C 7.971931 10.079883 4.867801 3.501348 9.181072 23 C 7.830853 10.036753 5.070826 2.586423 9.011808 24 C 6.911016 9.155700 4.228669 3.501567 8.108672 25 C 6.047397 8.245412 2.849237 4.820622 7.316363 26 C 3.621228 4.165704 4.409946 11.310340 4.258513 27 C 4.000631 4.543399 5.167417 11.524356 4.469932 28 C 4.962918 4.962429 6.510106 12.848688 5.124478 29 C 5.550293 5.068308 7.178618 13.908600 5.572727 30 C 5.279980 4.722852 6.658383 13.739972 5.398618 31 C 4.366319 4.258635 5.336318 12.503013 4.761816 32 H 2.094531 2.144697 6.883075 10.891973 1.077440 33 H 3.224363 2.147002 6.088907 12.467763 3.140536 34 H 3.497419 5.417423 1.961284 8.143399 4.744707 35 H 5.063378 5.866716 3.314892 10.914407 6.005885 36 H 7.351163 8.954547 3.340556 7.705690 8.582061 37 H 7.624985 9.511953 4.075903 5.620153 8.858127 38 H 8.841543 10.899578 5.825722 3.483165 10.018525 39 H 7.088707 9.347360 4.861796 3.484090 8.221040 40 H 5.505064 7.690733 2.492031 5.631990 6.768379 41 H 3.954406 4.918965 4.919417 10.749333 4.542445 42 H 6.461651 5.754129 8.247092 14.916451 6.338501 43 H 6.035243 5.191588 7.413517 14.629787 6.057078 44 H 3.283771 3.899714 3.763618 10.633720 4.107086 45 H 2.618479 4.195365 2.695691 8.930858 3.814518 46 H 5.622648 7.074757 2.924632 9.531957 6.711150 47 H 6.651935 7.841406 3.442850 10.486366 7.718216 48 H 5.879849 6.795543 4.132809 11.228161 6.761068 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703041 4.263522 4.238387 3.656513 4.326013 19 C 10.730348 8.835929 8.881153 8.881423 9.192128 20 C 7.544420 5.242680 5.249811 4.912714 5.438192 21 C 8.531369 6.310004 6.508873 6.131034 6.725128 22 C 9.485462 7.381145 7.567842 7.321310 7.829416 23 C 9.563974 7.548605 7.585018 7.508316 7.869325 24 C 8.698307 6.686735 6.541369 6.558238 6.809066 25 C 7.652513 5.486570 5.287178 5.200073 5.508869 26 C 3.289673 2.527683 1.516852 2.516192 3.004264 27 C 4.022769 3.635859 2.525834 3.555050 3.567979 28 C 4.603274 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106160 4.334264 5.072575 5.081132 30 C 3.982034 4.384010 3.832055 4.406800 4.702410 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702417 4.709089 5.898182 34 H 4.704738 2.636488 1.919518 2.479501 3.009346 35 H 4.634408 2.753579 2.157479 1.089607 2.153863 36 H 7.918805 5.584715 5.821972 4.936892 5.688608 37 H 8.707648 6.489548 6.815500 6.306820 7.009120 38 H 10.311797 8.253937 8.534811 8.253650 8.805283 39 H 9.001670 7.130946 6.869968 7.025349 7.144863 40 H 7.109991 4.979824 4.552371 4.566399 4.737597 41 H 4.531351 3.894746 2.722406 3.780365 3.654291 42 H 5.438303 6.153163 5.413615 6.115860 6.037382 43 H 4.437372 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272436 1.087350 2.157230 2.846471 4.213121 46 H 6.183690 4.175039 2.772093 2.157870 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258217 6.734811 27 C 4.828119 7.187914 6.530280 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877214 8.739278 29 C 6.522923 8.911650 8.507853 12.898833 9.517896 30 C 5.829170 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782038 6.560217 11.426411 7.714702 32 H 7.059237 8.501417 7.732763 10.104726 8.038733 33 H 5.474125 7.182612 7.017606 11.440374 8.010753 34 H 2.470339 4.214159 3.203512 7.088259 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801418 6.920521 42 H 7.580116 9.971411 9.579861 13.921149 10.586350 43 H 6.474605 8.684664 8.601620 13.555058 9.809000 44 H 3.044608 4.662549 4.599593 9.535385 5.744008 45 H 2.631776 3.929863 3.455213 7.854315 4.314535 46 H 2.745160 4.782388 4.140479 8.473139 5.014406 47 H 2.699092 4.526498 4.395807 9.382245 5.560881 48 H 3.427878 5.713613 5.374975 10.150562 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999572 7.885036 6.674438 27 C 8.706656 9.618988 9.369389 8.139042 7.046758 28 C 10.083643 11.000472 10.732935 9.484245 8.412849 29 C 10.820406 11.833988 11.694233 10.505098 9.356408 30 C 10.279637 11.387075 11.407666 10.316502 9.085672 31 C 8.923650 10.050476 10.126486 9.084963 7.825988 32 H 8.966057 9.529740 9.243980 8.345853 7.705026 33 H 8.978198 10.028531 10.214706 9.380353 8.252601 34 H 5.149253 6.027632 5.844142 4.703372 3.517865 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235137 5.267315 5.289054 4.294313 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087104 8.705373 7.418608 6.423747 42 H 11.894966 12.899887 12.734366 11.525824 10.396849 43 H 10.990514 12.148164 12.253520 11.212317 9.951652 44 H 6.707973 7.877703 8.206626 7.445481 6.197652 45 H 5.310513 6.356016 6.568118 5.796646 4.630878 46 H 6.362728 7.338466 7.212643 6.061751 4.842043 47 H 6.749216 7.894677 8.044759 7.085171 5.784591 48 H 7.780699 8.868332 8.852761 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137613 5.712821 6.259552 6.255126 33 H 3.393936 4.307552 4.737204 4.448562 3.558033 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234993 8.256595 9.528858 9.938520 9.113533 37 H 8.326264 9.154263 10.513620 11.135772 10.472806 38 H 10.034505 10.646448 12.028841 12.830296 12.335244 39 H 8.101020 8.172767 9.469654 10.584644 10.536092 40 H 5.845610 6.097645 7.445851 8.444690 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995952 4.611067 5.522613 5.912996 5.448143 48 H 2.664145 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717554 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388317 5.246279 0.000000 35 H 2.804265 7.004576 4.399250 3.488745 0.000000 36 H 7.763671 9.348846 8.016673 5.250535 5.199777 37 H 9.098731 9.414927 9.050786 5.696815 6.828834 38 H 10.984098 10.351102 10.832919 7.057647 8.936630 39 H 9.377311 8.350067 9.752821 4.963898 8.038060 40 H 7.067236 7.169696 7.724655 2.690977 5.585011 41 H 3.358322 5.064622 5.006841 3.154354 4.414025 42 H 3.376736 6.943126 5.222331 6.904330 5.947166 43 H 2.129381 6.933840 3.785095 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682292 3.705186 2.395450 3.255569 46 H 4.353283 7.438489 6.391994 2.552899 3.054031 47 H 4.500952 8.579678 6.691648 3.837273 2.508572 48 H 3.199574 7.595247 5.774954 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844810 10.138261 7.348361 5.422635 42 H 10.993724 12.213776 13.900968 11.566657 9.466210 43 H 9.610344 11.099121 13.062656 11.485660 9.182390 44 H 5.522562 6.719488 8.685147 7.983065 5.777134 45 H 4.826484 5.503180 7.206616 6.318424 4.272180 46 H 5.800007 6.802140 8.358519 6.287355 3.970869 47 H 5.429671 6.936610 8.818334 7.499805 5.133144 48 H 6.718201 8.072400 9.857019 7.990538 5.625143 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331921 47 H 4.720205 6.816437 6.074745 4.766712 4.906409 48 H 3.315796 5.104007 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704138 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497450207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098929155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2252 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000144 0.000005699 0.000002214 2 9 0.000002948 0.000004267 0.000001999 3 9 -0.000002743 -0.000002435 -0.000001290 4 8 -0.000001096 -0.000001322 -0.000000557 5 7 0.000004582 -0.000001338 0.000000392 6 7 0.000004501 -0.000003797 -0.000001085 7 7 0.000007575 -0.000003056 -0.000000191 8 7 -0.000001486 0.000001217 0.000000256 9 7 -0.000003609 -0.000007474 -0.000003315 10 6 0.000006226 -0.000004527 -0.000001056 11 6 0.000006570 -0.000001142 0.000000216 12 6 0.000003226 0.000000697 0.000000642 13 6 0.000000276 0.000000914 0.000000260 14 6 -0.000001121 0.000003210 0.000001115 15 6 -0.000004072 0.000003360 0.000000804 16 6 -0.000000982 0.000003175 0.000001107 17 6 -0.000000219 0.000004032 0.000001551 18 6 -0.000001145 0.000001753 0.000000545 19 6 -0.000003274 -0.000005908 -0.000002690 20 6 -0.000001642 -0.000000212 -0.000000295 21 6 -0.000000846 -0.000000047 -0.000000070 22 6 -0.000001390 -0.000001866 -0.000000880 23 6 -0.000002674 -0.000003983 -0.000001847 24 6 -0.000003461 -0.000004230 -0.000002078 25 6 -0.000002885 -0.000002388 -0.000001281 26 6 0.000000069 0.000000941 0.000000269 27 6 -0.000001367 -0.000000835 -0.000000398 28 6 -0.000001328 -0.000000748 -0.000000538 29 6 -0.000000112 0.000001057 0.000000404 30 6 0.000001331 0.000002719 0.000001335 31 6 0.000001565 0.000002520 0.000001173 32 1 0.000006581 -0.000006728 -0.000001775 33 1 0.000006831 0.000000897 0.000001145 34 1 -0.000001279 -0.000001224 -0.000000622 35 1 -0.000000102 0.000004751 0.000001836 36 1 0.000000135 0.000004866 0.000001898 37 1 0.000000157 0.000001600 0.000000631 38 1 -0.000000781 -0.000001693 -0.000000772 39 1 -0.000004447 -0.000005863 -0.000002807 40 1 -0.000003533 -0.000002532 -0.000001410 41 1 -0.000002295 -0.000002279 -0.000001152 42 1 -0.000000181 0.000001051 0.000000366 43 1 0.000002422 0.000004173 0.000001888 44 1 0.000004152 0.000002317 0.000001421 45 1 0.000003131 0.000000068 0.000000376 46 1 -0.000005084 0.000001777 0.000000062 47 1 -0.000005012 0.000005057 0.000001347 48 1 -0.000004256 0.000003509 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007575 RMS 0.000002804 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 0.000000042 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= 8.46D-11 DEPred=-1.15D-11 R=-7.35D+00 Trust test=-7.35D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.87026852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? 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=-1.231798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103216 6.706995 2 9 0 -1.697901 11.030888 3.033312 3 9 0 2.321187 9.169577 -0.074195 4 8 0 1.177294 8.315294 4.492411 5 7 0 1.079631 11.286690 4.980750 6 7 0 2.365466 11.070327 5.325361 7 7 0 2.158502 13.025116 4.211849 8 7 0 -0.480523 7.326301 6.511774 9 7 0 3.577080 4.015026 12.028558 10 6 0 2.968285 12.140118 4.843970 11 6 0 0.977183 12.448410 4.315618 12 6 0 0.046911 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239532 14 6 0 -1.258146 8.319283 4.395899 15 6 0 -1.262542 7.089610 3.487106 16 6 0 -1.427919 7.895400 5.824341 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820744 4.525160 11.313044 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270677 10.078580 22 6 0 0.686352 5.659776 10.934055 23 6 0 1.889812 5.153197 10.432539 24 6 0 2.181384 5.264874 9.070368 25 6 0 1.275716 5.875518 8.223208 26 6 0 0.192783 9.629639 2.811920 27 6 0 1.221353 9.171552 1.995044 28 6 0 1.317746 9.627878 0.693663 29 6 0 0.424142 10.533351 0.153398 30 6 0 -0.604216 11.000354 0.960188 31 6 0 -0.697883 10.542418 2.259051 32 1 0 4.028991 12.289464 4.960055 33 1 0 0.037385 12.824338 3.946957 34 1 0 0.991750 7.853992 5.328311 35 1 0 -2.085139 8.975116 4.125327 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127610 6.672419 10.482502 38 1 0 0.464461 5.577843 11.987988 39 1 0 3.110702 4.872372 8.683961 40 1 0 1.494921 5.956749 7.169171 41 1 0 1.937661 8.464636 2.381736 42 1 0 0.534643 10.864782 -0.868137 43 1 0 -1.328738 11.713587 0.596328 44 1 0 -0.907558 10.831530 5.209477 45 1 0 0.199151 9.921059 6.243318 46 1 0 -0.412140 6.452172 3.721678 47 1 0 -2.178087 6.518170 3.627620 48 1 0 -1.197704 7.387437 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382610 3.401857 5.619261 3.012841 0.000000 6 N 6.202019 4.665404 5.724510 3.113802 1.348681 7 N 7.487688 4.498638 5.767306 4.819119 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523582 9 N 9.328367 12.568301 13.214510 9.002488 10.430050 10 C 7.364414 5.126614 5.781972 4.237986 2.077032 11 C 6.296984 3.287819 5.641592 4.141733 1.342568 12 C 3.966837 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474281 4.990788 5.951770 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458474 12.308102 7.974151 9.425907 20 C 3.975438 7.546967 9.488403 4.770951 6.242645 21 C 4.688189 8.631980 10.857545 6.108080 7.267037 22 C 6.059615 9.846586 11.669317 6.984811 8.201139 23 C 6.749029 10.107794 11.256502 6.766953 8.246098 24 C 6.283988 9.205532 9.944309 5.592044 7.362140 25 C 4.971898 7.896534 8.988366 4.458816 6.311320 26 C 5.204123 2.363726 3.615442 2.349642 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929555 30 C 6.833865 2.344125 3.602732 4.781205 4.368323 31 C 5.531241 1.355772 4.055061 3.669369 3.334838 32 H 8.283915 6.172005 6.163924 4.913745 3.115238 33 H 6.208884 2.657523 5.894293 4.682776 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348669 4.011345 36 H 2.442361 7.132796 10.547815 6.047812 6.851415 37 H 4.410463 8.649388 11.383051 6.625166 7.512169 38 H 6.753030 10.705032 12.721801 8.011582 9.059291 39 H 7.106786 9.642604 9.787471 5.758548 7.680007 40 H 4.915183 7.283291 7.966889 3.581713 5.776671 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970625 5.889355 43 H 7.269940 2.557587 4.499282 5.745264 5.020521 44 H 3.696810 2.323807 6.411246 3.345481 2.051440 45 H 3.624960 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805379 5.409623 2.567402 5.213752 47 H 3.538336 4.576943 6.401317 3.903344 5.931481 48 H 4.648441 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850253 6.688094 0.000000 9 N 9.807045 12.012286 7.606812 0.000000 10 C 1.318932 1.355930 6.152128 10.863059 0.000000 11 C 2.201369 1.318663 5.760557 11.720532 2.082952 12 C 2.440317 3.587320 3.289165 9.910070 3.468047 13 C 3.198287 4.419695 2.953877 9.960634 4.224019 14 C 4.643565 5.818266 2.463258 10.008172 5.715091 15 C 5.691021 6.889050 3.133080 10.287439 6.726708 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463537 8.097460 2.300814 7.744381 7.716029 18 C 5.740915 7.617430 1.376349 6.843735 7.045183 19 C 8.882502 11.095710 6.465056 1.159414 9.992912 20 C 6.220560 8.289057 2.455743 5.377781 7.515890 21 C 7.229080 9.254614 3.729606 4.819514 8.482281 22 C 7.971884 10.079857 4.867800 3.501349 9.181024 23 C 7.830832 10.036746 5.070825 2.586423 9.011785 24 C 6.911024 9.155713 4.228668 3.501567 8.108677 25 C 6.047405 8.245426 2.849237 4.820622 7.316369 26 C 3.621258 4.165706 4.409947 11.310339 4.258538 27 C 4.000668 4.543394 5.167415 11.524348 4.469959 28 C 4.962963 4.962432 6.510103 12.848679 5.124518 29 C 5.550340 5.068325 7.178616 13.908594 5.572776 30 C 5.280022 4.722877 6.658384 13.739973 5.398665 31 C 4.366354 4.258655 5.336320 12.503016 4.761853 32 H 2.094531 2.144697 6.883061 10.891936 1.077440 33 H 3.224362 2.147002 6.088918 12.467786 3.140536 34 H 3.497415 5.417409 1.961283 8.143396 4.744697 35 H 5.063385 5.866726 3.314893 10.914406 6.005895 36 H 7.351115 8.954526 3.340556 7.705690 8.582017 37 H 7.624912 9.511907 4.075901 5.620154 8.858055 38 H 8.841481 10.899540 5.825720 3.483166 10.018462 39 H 7.088739 9.347390 4.861796 3.484089 8.221067 40 H 5.505103 7.690767 2.492032 5.631990 6.768413 41 H 3.954436 4.918949 4.919413 10.749320 4.542461 42 H 6.461700 5.754148 8.247090 14.916444 6.338554 43 H 6.035286 5.191622 7.413518 14.629790 6.057128 44 H 3.283769 3.899718 3.763638 10.633747 4.107086 45 H 2.618469 4.195365 2.695700 8.930881 3.814512 46 H 5.622654 7.074748 2.924621 9.531936 6.711151 47 H 6.651941 7.841407 3.442839 10.486344 7.718222 48 H 5.879868 6.795545 4.132802 11.228145 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054188 4.644505 4.772223 3.903889 4.682938 18 C 6.703042 4.263523 4.238386 3.656512 4.326011 19 C 10.730358 8.835945 8.881155 8.881419 9.192112 20 C 7.544424 5.242687 5.249811 4.912712 5.438184 21 C 8.531358 6.309996 6.508865 6.131031 6.725125 22 C 9.485455 7.381144 7.567836 7.321307 7.829410 23 C 9.563982 7.548619 7.585019 7.508313 7.869311 24 C 8.698330 6.686763 6.541378 6.558235 6.809046 25 C 7.652535 5.486597 5.287188 5.200071 5.508850 26 C 3.289660 2.527684 1.516853 2.516191 3.004263 27 C 4.022746 3.635860 2.525835 3.555050 3.567977 28 C 4.603255 4.771022 3.793505 4.696189 4.572091 29 C 4.614909 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824366 3.702397 4.709084 5.898166 34 H 4.704725 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753578 2.157479 1.089607 2.153863 36 H 7.918797 5.584701 5.821966 4.936893 5.688616 37 H 8.707622 6.489525 6.815484 6.306817 7.009124 38 H 10.311781 8.253928 8.534801 8.253646 8.805280 39 H 9.001704 7.130986 6.869984 7.025347 7.144838 40 H 7.110027 4.979868 4.552391 4.566397 4.737571 41 H 4.531322 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153166 5.413616 6.115859 6.037378 43 H 4.437381 5.042179 4.676268 5.095392 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846464 4.213117 46 H 6.183676 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734809 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910536 12.682276 9.047105 31 C 4.500105 6.782035 6.560216 11.426413 7.714703 32 H 7.059225 8.501372 7.732729 10.104690 8.038695 33 H 5.474131 7.182622 7.017619 11.440397 8.010769 34 H 2.470337 4.214152 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684662 8.601620 13.555061 9.809002 44 H 3.044617 4.662550 4.599606 9.535412 5.744027 45 H 2.631767 3.929839 3.455209 7.854337 4.314542 46 H 2.745160 4.782395 4.140475 8.473119 5.014396 47 H 2.699091 4.526508 4.395804 9.382224 5.560871 48 H 3.427878 5.713618 5.374972 10.150546 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999571 7.885042 6.674444 27 C 8.706644 9.618976 9.369382 8.139042 7.046759 28 C 10.083631 11.000461 10.732928 9.484243 8.412849 29 C 10.820397 11.833979 11.694228 10.505099 9.356410 30 C 10.279631 11.387070 11.407666 10.316507 9.085678 31 C 8.923645 10.050473 10.126489 9.084971 7.825996 32 H 8.965989 9.529673 9.243942 8.345849 7.705024 33 H 8.978205 10.028542 10.214727 9.380382 8.252629 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802474 8.064206 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705363 7.418603 6.423745 42 H 11.894957 12.899878 12.734361 11.525824 10.396850 43 H 10.990510 12.148161 12.253523 11.212324 9.951659 44 H 6.707980 7.877715 8.206651 7.445516 6.197686 45 H 5.310502 6.356015 6.568137 5.796683 4.630914 46 H 6.362724 7.338457 7.212626 6.061727 4.842020 47 H 6.749216 7.894672 8.044741 7.085142 5.784564 48 H 7.780696 8.868326 8.852748 7.736730 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138642 5.137655 5.712880 6.259618 6.255185 33 H 3.393899 4.307504 4.737151 4.448515 3.557999 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256590 9.528855 9.938517 9.113530 37 H 8.326249 9.154247 10.513605 11.135759 10.472795 38 H 10.034495 10.646433 12.028826 12.830284 12.335236 39 H 8.101031 8.172771 9.469656 10.584649 10.536102 40 H 5.845624 6.097654 7.445857 8.444698 8.270175 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124757 5.451764 46 H 3.360043 3.611729 4.716618 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795288 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932030 4.152755 0.000000 34 H 4.416204 5.388307 5.246264 0.000000 35 H 2.804265 7.004588 4.399253 3.488744 0.000000 36 H 7.763668 9.348790 8.016685 5.250527 5.199778 37 H 9.098720 9.414837 9.050783 5.696797 6.828832 38 H 10.984091 10.351017 10.832924 7.057633 8.936630 39 H 9.377324 8.350089 9.752858 4.963910 8.038060 40 H 7.067251 7.169727 7.724691 2.690999 5.585012 41 H 3.358322 5.064652 5.006792 3.154352 4.414025 42 H 3.376736 6.943199 5.222284 6.904330 5.947166 43 H 2.129381 6.933902 3.785072 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533727 2.451194 45 H 4.130997 4.682283 3.705195 2.395458 3.255560 46 H 4.353279 7.438494 6.391973 2.552896 3.054031 47 H 4.500951 8.579687 6.691639 3.837269 2.508572 48 H 3.199570 7.595270 5.774931 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138242 7.348362 5.422642 42 H 10.993721 12.213763 13.900956 11.566660 9.466216 43 H 9.610342 11.099111 13.062650 11.485672 9.182402 44 H 5.522561 6.719481 8.685152 7.983109 5.777180 45 H 4.826457 5.503149 7.206604 6.318474 4.272234 46 H 5.800015 6.802143 8.358514 6.287323 3.970835 47 H 5.429683 6.936620 8.818334 7.499768 5.133104 48 H 6.718208 8.072403 9.857015 7.990514 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246474 4.715566 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651641 4.331919 47 H 4.720205 6.816434 6.074742 4.766717 4.906403 48 H 3.315798 5.104003 4.705289 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496744760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098223780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000005 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2209 204. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000093 0.000005707 0.000002215 2 9 0.000002869 0.000004339 0.000002015 3 9 -0.000002757 -0.000002430 -0.000001272 4 8 -0.000001080 -0.000001342 -0.000000702 5 7 0.000004999 -0.000001148 -0.000000217 6 7 0.000004702 -0.000003672 -0.000000671 7 7 0.000007266 -0.000003142 -0.000000386 8 7 -0.000001465 0.000001331 0.000000322 9 7 -0.000003694 -0.000007451 -0.000003347 10 6 0.000006276 -0.000004953 -0.000001066 11 6 0.000006252 -0.000000747 0.000000623 12 6 0.000003115 0.000000467 0.000000559 13 6 0.000000252 0.000000661 0.000000356 14 6 -0.000001170 0.000003158 0.000001091 15 6 -0.000004047 0.000003442 0.000000846 16 6 -0.000000807 0.000003155 0.000001128 17 6 -0.000000331 0.000004062 0.000001515 18 6 -0.000001048 0.000001692 0.000000508 19 6 -0.000003143 -0.000005917 -0.000002652 20 6 -0.000001610 -0.000000266 -0.000000274 21 6 -0.000000897 -0.000000020 -0.000000140 22 6 -0.000001371 -0.000001897 -0.000000920 23 6 -0.000002683 -0.000004002 -0.000001882 24 6 -0.000003438 -0.000004218 -0.000002010 25 6 -0.000002932 -0.000002343 -0.000001264 26 6 0.000000237 0.000000791 0.000000415 27 6 -0.000001209 -0.000000882 -0.000000547 28 6 -0.000001387 -0.000000763 -0.000000354 29 6 -0.000000041 0.000001011 0.000000350 30 6 0.000001382 0.000002775 0.000001139 31 6 0.000001354 0.000002701 0.000001227 32 1 0.000006642 -0.000006705 -0.000001804 33 1 0.000006903 0.000000880 0.000001204 34 1 -0.000001367 -0.000001149 -0.000000625 35 1 -0.000000134 0.000004783 0.000001828 36 1 0.000000120 0.000004872 0.000001903 37 1 0.000000164 0.000001557 0.000000626 38 1 -0.000000795 -0.000001715 -0.000000733 39 1 -0.000004449 -0.000005845 -0.000002800 40 1 -0.000003519 -0.000002521 -0.000001400 41 1 -0.000002322 -0.000002260 -0.000001170 42 1 -0.000000198 0.000001053 0.000000390 43 1 0.000002425 0.000004163 0.000001915 44 1 0.000004024 0.000002376 0.000001388 45 1 0.000003156 0.000000090 0.000000436 46 1 -0.000005063 0.000001764 0.000000071 47 1 -0.000005019 0.000005051 0.000001339 48 1 -0.000004256 0.000003507 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002803 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 0.000000041 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= -5.18D-11 DEPred=-1.23D-11 R= 4.21D+00 Trust test= 4.21D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.78416431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10369 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.177906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103197 6.706988 2 9 0 -1.697888 11.030899 3.033327 3 9 0 2.321177 9.169574 -0.074203 4 8 0 1.177292 8.315276 4.492401 5 7 0 1.079643 11.286682 4.980743 6 7 0 2.365487 11.070308 5.325315 7 7 0 2.158498 13.025117 4.211842 8 7 0 -0.480522 7.326304 6.511777 9 7 0 3.577080 4.015051 12.028576 10 6 0 2.968297 12.140105 4.843924 11 6 0 0.977180 12.448415 4.315637 12 6 0 0.046927 10.313803 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262555 7.089615 3.487104 16 6 0 -1.427920 7.895398 5.824341 17 6 0 -2.170534 7.374855 8.072304 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820744 4.525179 11.313059 20 6 0 0.069091 6.385299 8.712484 21 6 0 -0.209409 6.270650 10.078578 22 6 0 0.686333 5.659755 10.934056 23 6 0 1.889811 5.153209 10.432549 24 6 0 2.181400 5.264912 9.070384 25 6 0 1.275730 5.875549 8.223220 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995040 28 6 0 1.317741 9.627878 0.693660 29 6 0 0.424142 10.533361 0.153403 30 6 0 -0.604210 11.000368 0.960199 31 6 0 -0.697876 10.542426 2.259060 32 1 0 4.029006 12.289445 4.959981 33 1 0 0.037373 12.824352 3.947008 34 1 0 0.991751 7.853979 5.328305 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232230 8.982034 37 1 0 -1.127645 6.672365 10.482493 38 1 0 0.464428 5.577802 11.987984 39 1 0 3.110731 4.872436 8.683984 40 1 0 1.494949 5.956800 7.169188 41 1 0 1.937653 8.464623 2.381725 42 1 0 0.534643 10.864796 -0.868131 43 1 0 -1.328727 11.713608 0.596345 44 1 0 -0.907542 10.831520 5.209493 45 1 0 0.199179 9.921046 6.243318 46 1 0 -0.412157 6.452170 3.721672 47 1 0 -2.178104 6.518181 3.627618 48 1 0 -1.197717 7.387444 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401843 5.619255 3.012850 0.000000 6 N 6.202053 4.665381 5.724469 3.113800 1.348681 7 N 7.487704 4.498613 5.767309 4.819137 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568291 13.214525 9.002491 10.430041 10 C 7.364442 5.126586 5.781937 4.237993 2.077032 11 C 6.296994 3.287804 5.641615 4.141754 1.342568 12 C 3.966856 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301202 17 C 1.711866 6.243504 9.474284 4.990795 5.951789 18 C 2.538383 6.275040 8.760629 4.097416 5.467156 19 C 8.171580 11.458464 12.308115 7.974154 9.425899 20 C 3.975438 7.546962 9.488411 4.770956 6.242648 21 C 4.688188 8.631982 10.857559 6.108093 7.267059 22 C 6.059615 9.846585 11.669332 6.984823 8.201155 23 C 6.749030 10.107785 11.256514 6.766957 8.246093 24 C 6.283989 9.205518 9.944315 5.592038 7.362116 25 C 4.971899 7.896520 8.988370 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352223 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021577 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344126 3.602732 4.781205 4.368308 31 C 5.531247 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171973 6.163869 4.913748 3.115238 33 H 6.208881 2.657521 5.894345 4.682802 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851438 37 H 4.410462 8.649398 11.383069 6.625186 7.512210 38 H 6.753029 10.705035 12.721820 8.011598 9.059317 39 H 7.106788 9.642584 9.787474 5.758533 7.679965 40 H 4.915186 7.283271 7.966886 3.581690 5.776626 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889341 43 H 7.269944 2.557587 4.499282 5.745263 5.020504 44 H 3.696820 2.323811 6.411250 3.345481 2.051439 45 H 3.624992 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805381 5.409627 2.567399 5.213755 47 H 3.538316 4.576944 6.401319 3.903342 5.931480 48 H 4.648431 3.724842 4.678733 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807055 12.012285 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863073 0.000000 11 C 2.201369 1.318663 5.760550 11.720518 2.082952 12 C 2.440317 3.587320 3.289155 9.910052 3.468047 13 C 3.198278 4.419699 2.953874 9.960631 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287456 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463575 8.097478 2.300814 7.744381 7.716063 18 C 5.740941 7.617439 1.376349 6.843735 7.045206 19 C 8.882514 11.095710 6.465057 1.159414 9.992926 20 C 6.220583 8.289063 2.455743 5.377781 7.515912 21 C 7.229129 9.254641 3.729608 4.819514 8.482329 22 C 7.971927 10.079880 4.867802 3.501348 9.181068 23 C 7.830847 10.036748 5.070826 2.586423 9.011802 24 C 6.911010 9.155694 4.228669 3.501567 8.108665 25 C 6.047391 8.245408 2.849237 4.820622 7.316357 26 C 3.621231 4.165704 4.409946 11.310339 4.258515 27 C 4.000635 4.543398 5.167417 11.524355 4.469934 28 C 4.962922 4.962430 6.510106 12.848687 5.124481 29 C 5.550297 5.068310 7.178618 13.908599 5.572731 30 C 5.279983 4.722854 6.658383 13.739972 5.398622 31 C 4.366322 4.258637 5.336318 12.503013 4.761819 32 H 2.094531 2.144697 6.883072 10.891964 1.077440 33 H 3.224363 2.147002 6.088907 12.467761 3.140536 34 H 3.497417 5.417421 1.961284 8.143398 4.744705 35 H 5.063378 5.866716 3.314892 10.914407 6.005886 36 H 7.351160 8.954547 3.340556 7.705690 8.582058 37 H 7.624983 9.511953 4.075904 5.620153 8.858125 38 H 8.841539 10.899576 5.825722 3.483165 10.018521 39 H 7.088700 9.347353 4.861796 3.484090 8.221032 40 H 5.505058 7.690728 2.492031 5.631990 6.768372 41 H 3.954409 4.918963 4.919417 10.749332 4.542446 42 H 6.461655 5.754130 8.247092 14.916450 6.338506 43 H 6.035247 5.191591 7.413517 14.629786 6.057082 44 H 3.283771 3.899715 3.763619 10.633719 4.107086 45 H 2.618477 4.195365 2.695690 8.930857 3.814517 46 H 5.622649 7.074756 2.924632 9.531958 6.711150 47 H 6.651935 7.841406 3.442850 10.486367 7.718216 48 H 5.879851 6.795543 4.132810 11.228162 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703041 4.263522 4.238387 3.656513 4.326014 19 C 10.730345 8.835928 8.881152 8.881423 9.192129 20 C 7.544419 5.242680 5.249810 4.912714 5.438192 21 C 8.531369 6.310004 6.508873 6.131034 6.725128 22 C 9.485461 7.381145 7.567842 7.321310 7.829416 23 C 9.563971 7.548604 7.585017 7.508316 7.869326 24 C 8.698304 6.686734 6.541368 6.558237 6.809067 25 C 7.652510 5.486568 5.287177 5.200073 5.508870 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022767 3.635859 2.525834 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572093 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702415 4.709088 5.898181 34 H 4.704736 2.636487 1.919518 2.479501 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918806 5.584715 5.821973 4.936892 5.688608 37 H 8.707649 6.489549 6.815500 6.306821 7.009120 38 H 10.311797 8.253937 8.534811 8.253650 8.805283 39 H 9.001665 7.130944 6.869967 7.025349 7.144864 40 H 7.109986 4.979822 4.552370 4.566399 4.737599 41 H 4.531348 3.894747 2.722406 3.780365 3.654291 42 H 5.438302 6.153164 5.413616 6.115860 6.037382 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639224 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818386 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258217 6.734811 27 C 4.828119 7.187914 6.530279 10.534338 7.363078 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782038 6.560217 11.426410 7.714702 32 H 7.059236 8.501415 7.732760 10.104718 8.038727 33 H 5.474126 7.182614 7.017607 11.440373 8.010753 34 H 2.470339 4.214159 3.203511 7.088259 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801417 6.920521 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684664 8.601620 13.555058 9.809000 44 H 3.044609 4.662550 4.599594 9.535385 5.744009 45 H 2.631775 3.929862 3.455212 7.854314 4.314534 46 H 2.745160 4.782389 4.140479 8.473140 5.014407 47 H 2.699092 4.526498 4.395807 9.382245 5.560881 48 H 3.427878 5.713613 5.374975 10.150563 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999571 7.885036 6.674437 27 C 8.706656 9.618988 9.369388 8.139041 7.046757 28 C 10.083643 11.000472 10.732935 9.484245 8.412848 29 C 10.820406 11.833988 11.694232 10.505097 9.356408 30 C 10.279637 11.387075 11.407665 10.316501 9.085671 31 C 8.923650 10.050476 10.126486 9.084962 7.825987 32 H 8.966052 9.529734 9.243972 8.345845 7.705019 33 H 8.978199 10.028532 10.214705 9.380350 8.252598 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087103 8.705373 7.418607 6.423746 42 H 11.894966 12.899887 12.734366 11.525823 10.396849 43 H 10.990515 12.148164 12.253520 11.212316 9.951651 44 H 6.707974 7.877704 8.206626 7.445480 6.197651 45 H 5.310513 6.356016 6.568117 5.796644 4.630876 46 H 6.362728 7.338467 7.212644 6.061753 4.842045 47 H 6.749216 7.894677 8.044760 7.085172 5.784592 48 H 7.780699 8.868333 8.852762 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138612 5.137617 5.712827 6.259558 6.255131 33 H 3.393933 4.307548 4.737200 4.448558 3.558030 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528858 9.938520 9.113533 37 H 8.326264 9.154264 10.513621 11.135773 10.472807 38 H 10.034506 10.646449 12.028841 12.830296 12.335245 39 H 8.101019 8.172765 9.469653 10.584642 10.536090 40 H 5.845609 6.097644 7.445850 8.444689 8.270163 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324352 47 H 3.995953 4.611067 5.522613 5.912996 5.448143 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717558 0.000000 33 H 2.932055 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763672 9.348843 8.016675 5.250535 5.199777 37 H 9.098732 9.414923 9.050789 5.696815 6.828834 38 H 10.984098 10.351097 10.832920 7.057647 8.936630 39 H 9.377310 8.350057 9.752818 4.963896 8.038059 40 H 7.067235 7.169688 7.724652 2.690976 5.585011 41 H 3.358322 5.064624 5.006837 3.154354 4.414025 42 H 3.376736 6.943132 5.222327 6.904330 5.947166 43 H 2.129381 6.933846 3.785093 6.532442 4.530476 44 H 2.971967 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395450 3.255568 46 H 4.353283 7.438490 6.391992 2.552900 3.054031 47 H 4.500952 8.579679 6.691647 3.837273 2.508572 48 H 3.199573 7.595249 5.774952 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844811 10.138261 7.348360 5.422634 42 H 10.993724 12.213777 13.900969 11.566655 9.466209 43 H 9.610345 11.099122 13.062656 11.485658 9.182389 44 H 5.522563 6.719490 8.685148 7.983063 5.777133 45 H 4.826483 5.503180 7.206616 6.318422 4.272178 46 H 5.800007 6.802140 8.358519 6.287356 3.970871 47 H 5.429670 6.936609 8.818334 7.499806 5.133145 48 H 6.718201 8.072400 9.857019 7.990539 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187932 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766713 4.906409 48 H 3.315797 5.104007 4.705294 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497589974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099068928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 921 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005706 0.000002216 2 9 0.000002931 0.000004265 0.000002015 3 9 -0.000002755 -0.000002432 -0.000001274 4 8 -0.000001070 -0.000001345 -0.000000612 5 7 0.000004516 -0.000001437 0.000000405 6 7 0.000004501 -0.000003748 -0.000001089 7 7 0.000007637 -0.000003032 -0.000000191 8 7 -0.000001456 0.000001212 0.000000329 9 7 -0.000003593 -0.000007486 -0.000003306 10 6 0.000006221 -0.000004491 -0.000001088 11 6 0.000006631 -0.000001123 0.000000222 12 6 0.000003178 0.000000695 0.000000651 13 6 0.000000278 0.000000892 0.000000327 14 6 -0.000001116 0.000003198 0.000001087 15 6 -0.000004070 0.000003357 0.000000793 16 6 -0.000000987 0.000003199 0.000001106 17 6 -0.000000180 0.000004030 0.000001544 18 6 -0.000001144 0.000001732 0.000000546 19 6 -0.000003289 -0.000005898 -0.000002695 20 6 -0.000001653 -0.000000213 -0.000000308 21 6 -0.000000840 -0.000000043 -0.000000097 22 6 -0.000001394 -0.000001862 -0.000000873 23 6 -0.000002679 -0.000003981 -0.000001846 24 6 -0.000003459 -0.000004228 -0.000002086 25 6 -0.000002914 -0.000002372 -0.000001271 26 6 0.000000060 0.000000919 0.000000298 27 6 -0.000001329 -0.000000847 -0.000000440 28 6 -0.000001346 -0.000000725 -0.000000551 29 6 -0.000000105 0.000001037 0.000000423 30 6 0.000001360 0.000002711 0.000001306 31 6 0.000001533 0.000002563 0.000001155 32 1 0.000006560 -0.000006725 -0.000001783 33 1 0.000006834 0.000000895 0.000001147 34 1 -0.000001305 -0.000001214 -0.000000619 35 1 -0.000000105 0.000004768 0.000001827 36 1 0.000000136 0.000004866 0.000001887 37 1 0.000000163 0.000001594 0.000000630 38 1 -0.000000777 -0.000001696 -0.000000774 39 1 -0.000004444 -0.000005866 -0.000002805 40 1 -0.000003531 -0.000002537 -0.000001406 41 1 -0.000002287 -0.000002287 -0.000001143 42 1 -0.000000183 0.000001046 0.000000381 43 1 0.000002423 0.000004168 0.000001895 44 1 0.000004142 0.000002332 0.000001420 45 1 0.000003127 0.000000057 0.000000385 46 1 -0.000005075 0.000001775 0.000000066 47 1 -0.000005011 0.000005060 0.000001347 48 1 -0.000004253 0.000003510 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000002804 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 0.000000043 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= 2.18D-11 DEPred=-1.18D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.90441008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.255690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706996 2 9 0 -1.697902 11.030888 3.033311 3 9 0 2.321187 9.169576 -0.074194 4 8 0 1.177294 8.315295 4.492411 5 7 0 1.079631 11.286691 4.980750 6 7 0 2.365465 11.070328 5.325365 7 7 0 2.158504 13.025115 4.211848 8 7 0 -0.480522 7.326302 6.511774 9 7 0 3.577080 4.015023 12.028556 10 6 0 2.968286 12.140119 4.843973 11 6 0 0.977185 12.448410 4.315615 12 6 0 0.046910 10.313815 5.240872 13 6 0 0.063477 9.133612 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262542 7.089611 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027842 7.795479 19 6 0 2.820744 4.525158 11.313043 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270675 10.078580 22 6 0 0.686352 5.659773 10.934055 23 6 0 1.889812 5.153196 10.432538 24 6 0 2.181385 5.264875 9.070368 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627876 0.693662 29 6 0 0.424141 10.533349 0.153397 30 6 0 -0.604217 11.000353 0.960187 31 6 0 -0.697884 10.542418 2.259051 32 1 0 4.028991 12.289464 4.960060 33 1 0 0.037388 12.824336 3.946950 34 1 0 0.991750 7.853994 5.328312 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727350 7.232257 8.982045 37 1 0 -1.127611 6.672415 10.482502 38 1 0 0.464460 5.577839 11.987987 39 1 0 3.110703 4.872374 8.683961 40 1 0 1.494923 5.956752 7.169171 41 1 0 1.937661 8.464636 2.381737 42 1 0 0.534642 10.864779 -0.868138 43 1 0 -1.328739 11.713585 0.596326 44 1 0 -0.907559 10.831533 5.209475 45 1 0 0.199149 9.921062 6.243318 46 1 0 -0.412139 6.452174 3.721679 47 1 0 -2.178086 6.518170 3.627622 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382611 3.401859 5.619262 3.012840 0.000000 6 N 6.202018 4.665406 5.724514 3.113802 1.348681 7 N 7.487690 4.498640 5.767305 4.819117 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523582 9 N 9.328367 12.568303 13.214509 9.002488 10.430052 10 C 7.364413 5.126617 5.781975 4.237985 2.077032 11 C 6.296986 3.287820 5.641589 4.141731 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243503 9.474280 4.990788 5.951770 18 C 2.538383 6.275043 8.760624 4.097411 5.467149 19 C 8.171579 11.458475 12.308101 7.974151 9.425908 20 C 3.975438 7.546969 9.488402 4.770951 6.242646 21 C 4.688189 8.631982 10.857545 6.108080 7.267039 22 C 6.059615 9.846588 11.669317 6.984812 8.201141 23 C 6.749029 10.107795 11.256501 6.766954 8.246099 24 C 6.283988 9.205533 9.944308 5.592044 7.362141 25 C 4.971898 7.896535 8.988365 4.458816 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929556 30 C 6.833865 2.344125 3.602732 4.781205 4.368325 31 C 5.531242 1.355772 4.055061 3.669369 3.334839 32 H 8.283914 6.172008 6.163929 4.913745 3.115238 33 H 6.208887 2.657523 5.894287 4.682773 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359798 6.090116 3.348669 4.011346 36 H 2.442361 7.132797 10.547815 6.047812 6.851416 37 H 4.410463 8.649391 11.383052 6.625167 7.512172 38 H 6.753030 10.705035 12.721801 8.011583 9.059293 39 H 7.106786 9.642605 9.787469 5.758547 7.680006 40 H 4.915183 7.283291 7.966887 3.581712 5.776669 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269941 2.557587 4.499282 5.745263 5.020523 44 H 3.696811 2.323806 6.411245 3.345481 2.051440 45 H 3.624959 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805379 5.409621 2.567402 5.213751 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807044 12.012287 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863059 0.000000 11 C 2.201369 1.318663 5.760557 11.720534 2.082952 12 C 2.440317 3.587320 3.289166 9.910072 3.468047 13 C 3.198288 4.419695 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691022 6.889050 3.133080 10.287438 6.726709 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463535 8.097462 2.300814 7.744381 7.716028 18 C 5.740914 7.617431 1.376349 6.843735 7.045182 19 C 8.882501 11.095711 6.465056 1.159414 9.992911 20 C 6.220559 8.289057 2.455743 5.377781 7.515889 21 C 7.229080 9.254616 3.729607 4.819514 8.482281 22 C 7.971884 10.079859 4.867800 3.501349 9.181024 23 C 7.830831 10.036747 5.070825 2.586423 9.011784 24 C 6.911022 9.155712 4.228668 3.501567 8.108675 25 C 6.047403 8.245425 2.849237 4.820622 7.316366 26 C 3.621261 4.165707 4.409947 11.310339 4.258540 27 C 4.000672 4.543393 5.167414 11.524348 4.469962 28 C 4.962968 4.962432 6.510103 12.848678 5.124522 29 C 5.550345 5.068326 7.178616 13.908594 5.572780 30 C 5.280027 4.722879 6.658384 13.739973 5.398670 31 C 4.366357 4.258657 5.336320 12.503017 4.761856 32 H 2.094531 2.144697 6.883060 10.891934 1.077440 33 H 3.224362 2.147002 6.088919 12.467789 3.140536 34 H 3.497414 5.417407 1.961283 8.143396 4.744696 35 H 5.063386 5.866727 3.314893 10.914407 6.005896 36 H 7.351113 8.954527 3.340556 7.705690 8.582016 37 H 7.624912 9.511911 4.075901 5.620154 8.858056 38 H 8.841481 10.899543 5.825720 3.483166 10.018463 39 H 7.088736 9.347388 4.861796 3.484089 8.221064 40 H 5.505100 7.690764 2.492032 5.631990 6.768410 41 H 3.954439 4.918947 4.919413 10.749320 4.542462 42 H 6.461705 5.754149 8.247090 14.916444 6.338559 43 H 6.035290 5.191625 7.413518 14.629791 6.057132 44 H 3.283768 3.899719 3.763640 10.633751 4.107086 45 H 2.618468 4.195365 2.695701 8.930884 3.814512 46 H 5.622654 7.074746 2.924621 9.531935 6.711150 47 H 6.651941 7.841407 3.442838 10.486342 7.718222 48 H 5.879870 6.795545 4.132802 11.228144 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644506 4.772223 3.903889 4.682938 18 C 6.703043 4.263524 4.238386 3.656512 4.326010 19 C 10.730360 8.835948 8.881155 8.881419 9.192111 20 C 7.544425 5.242689 5.249811 4.912712 5.438184 21 C 8.531361 6.309999 6.508866 6.131032 6.725125 22 C 9.485458 7.381146 7.567837 7.321307 7.829409 23 C 9.563984 7.548621 7.585020 7.508313 7.869311 24 C 8.698330 6.686765 6.541378 6.558235 6.809045 25 C 7.652535 5.486598 5.287188 5.200070 5.508850 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022744 3.635860 2.525835 3.555050 3.567977 28 C 4.603253 4.771022 3.793505 4.696189 4.572090 29 C 4.614908 5.106163 4.334264 5.072573 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563622 33 H 1.077243 2.824366 3.702395 4.709083 5.898165 34 H 4.704724 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584702 5.821966 4.936893 5.688615 37 H 8.707627 6.489528 6.815486 6.306817 7.009123 38 H 10.311785 8.253931 8.534802 8.253646 8.805279 39 H 9.001703 7.130987 6.869984 7.025347 7.144837 40 H 7.110025 4.979867 4.552390 4.566397 4.737571 41 H 4.531319 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453635 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846464 4.213116 46 H 6.183675 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466907 7.874885 11.877205 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682276 9.047106 31 C 4.500106 6.782035 6.560217 11.426414 7.714704 32 H 7.059224 8.501370 7.732727 10.104687 8.038693 33 H 5.474133 7.182626 7.017622 11.440400 8.010772 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601620 13.555062 9.809002 44 H 3.044619 4.662553 4.599609 9.535415 5.744030 45 H 2.631766 3.929839 3.455210 7.854340 4.314544 46 H 2.745160 4.782395 4.140475 8.473118 5.014396 47 H 2.699091 4.526507 4.395803 9.382222 5.560870 48 H 3.427878 5.713618 5.374972 10.150546 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139041 7.046758 28 C 10.083631 11.000461 10.732927 9.484242 8.412848 29 C 10.820398 11.833979 11.694228 10.505098 9.356410 30 C 10.279632 11.387071 11.407667 10.316507 9.085678 31 C 8.923646 10.050474 10.126489 9.084971 7.825996 32 H 8.965987 9.529672 9.243940 8.345845 7.705020 33 H 8.978210 10.028547 10.214731 9.380383 8.252629 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705362 7.418602 6.423743 42 H 11.894957 12.899878 12.734361 11.525823 10.396849 43 H 10.990512 12.148163 12.253524 11.212324 9.951659 44 H 6.707984 7.877719 8.206655 7.445519 6.197689 45 H 5.310505 6.356018 6.568140 5.796685 4.630915 46 H 6.362723 7.338456 7.212625 6.061726 4.842019 47 H 6.749214 7.894670 8.044740 7.085141 5.784563 48 H 7.780696 8.868325 8.852747 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137658 5.712885 6.259624 6.255191 33 H 3.393896 4.307499 4.737146 4.448510 3.557995 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528855 9.938517 9.113531 37 H 8.326251 9.154247 10.513606 11.135760 10.472797 38 H 10.034496 10.646434 12.028826 12.830285 12.335238 39 H 8.101031 8.172770 9.469655 10.584648 10.536101 40 H 5.845623 6.097652 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451764 46 H 3.360042 3.611728 4.716617 5.485252 5.324346 47 H 3.995952 4.611065 5.522611 5.912993 5.448140 48 H 2.664145 3.038879 3.795288 4.214910 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717602 0.000000 33 H 2.932027 4.152755 0.000000 34 H 4.416203 5.388306 5.246263 0.000000 35 H 2.804265 7.004589 4.399254 3.488744 0.000000 36 H 7.763668 9.348788 8.016689 5.250526 5.199778 37 H 9.098722 9.414836 9.050790 5.696797 6.828833 38 H 10.984093 10.351017 10.832931 7.057633 8.936630 39 H 9.377324 8.350085 9.752858 4.963910 8.038060 40 H 7.067250 7.169722 7.724690 2.690999 5.585011 41 H 3.358322 5.064654 5.006787 3.154351 4.414025 42 H 3.376736 6.943205 5.222280 6.904329 5.947166 43 H 2.129381 6.933908 3.785070 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705195 2.395459 3.255559 46 H 4.353278 7.438494 6.391970 2.552896 3.054031 47 H 4.500950 8.579687 6.691639 3.837269 2.508573 48 H 3.199569 7.595272 5.774928 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138242 7.348360 5.422640 42 H 10.993721 12.213764 13.900957 11.566659 9.466214 43 H 9.610343 11.099113 13.062652 11.485671 9.182401 44 H 5.522564 6.719486 8.685157 7.983110 5.777180 45 H 4.826457 5.503152 7.206608 6.318476 4.272235 46 H 5.800015 6.802142 8.358513 6.287323 3.970835 47 H 5.429683 6.936618 8.818332 7.499767 5.133104 48 H 6.718208 8.072402 9.857014 7.990513 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436917 6.187927 4.651641 4.331919 47 H 4.720204 6.816433 6.074741 4.766717 4.906402 48 H 3.315798 5.104002 4.705288 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496031553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097510586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000008 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2546 485. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000102 0.000005700 0.000002217 2 9 0.000002876 0.000004341 0.000002007 3 9 -0.000002751 -0.000002431 -0.000001280 4 8 -0.000001095 -0.000001330 -0.000000675 5 7 0.000005036 -0.000001096 -0.000000237 6 7 0.000004718 -0.000003707 -0.000000666 7 7 0.000007220 -0.000003165 -0.000000391 8 7 -0.000001482 0.000001326 0.000000290 9 7 -0.000003704 -0.000007443 -0.000003353 10 6 0.000006270 -0.000004966 -0.000001045 11 6 0.000006231 -0.000000729 0.000000629 12 6 0.000003125 0.000000460 0.000000561 13 6 0.000000258 0.000000667 0.000000322 14 6 -0.000001170 0.000003167 0.000001103 15 6 -0.000004048 0.000003438 0.000000850 16 6 -0.000000806 0.000003146 0.000001131 17 6 -0.000000347 0.000004055 0.000001517 18 6 -0.000001048 0.000001712 0.000000506 19 6 -0.000003124 -0.000005929 -0.000002641 20 6 -0.000001609 -0.000000264 -0.000000267 21 6 -0.000000897 -0.000000020 -0.000000133 22 6 -0.000001380 -0.000001894 -0.000000917 23 6 -0.000002686 -0.000003998 -0.000001889 24 6 -0.000003436 -0.000004219 -0.000002018 25 6 -0.000002923 -0.000002352 -0.000001264 26 6 0.000000242 0.000000807 0.000000394 27 6 -0.000001224 -0.000000876 -0.000000531 28 6 -0.000001381 -0.000000775 -0.000000342 29 6 -0.000000044 0.000001023 0.000000343 30 6 0.000001373 0.000002778 0.000001148 31 6 0.000001366 0.000002680 0.000001232 32 1 0.000006651 -0.000006708 -0.000001802 33 1 0.000006902 0.000000879 0.000001205 34 1 -0.000001349 -0.000001162 -0.000000617 35 1 -0.000000134 0.000004776 0.000001832 36 1 0.000000120 0.000004873 0.000001907 37 1 0.000000163 0.000001559 0.000000628 38 1 -0.000000794 -0.000001713 -0.000000731 39 1 -0.000004450 -0.000005844 -0.000002798 40 1 -0.000003518 -0.000002519 -0.000001403 41 1 -0.000002329 -0.000002255 -0.000001176 42 1 -0.000000197 0.000001055 0.000000383 43 1 0.000002424 0.000004165 0.000001912 44 1 0.000004033 0.000002369 0.000001386 45 1 0.000003159 0.000000097 0.000000437 46 1 -0.000005066 0.000001765 0.000000070 47 1 -0.000005019 0.000005050 0.000001339 48 1 -0.000004256 0.000003508 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002803 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 0.000000044 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= -3.18D-11 DEPred=-1.26D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.00020881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000026 0.000004 NO Predicted change in Energy=-1.290895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103196 6.706987 2 9 0 -1.697888 11.030899 3.033327 3 9 0 2.321177 9.169575 -0.074203 4 8 0 1.177292 8.315275 4.492401 5 7 0 1.079644 11.286681 4.980743 6 7 0 2.365487 11.070307 5.325314 7 7 0 2.158498 13.025116 4.211843 8 7 0 -0.480522 7.326304 6.511777 9 7 0 3.577080 4.015052 12.028577 10 6 0 2.968297 12.140104 4.843924 11 6 0 0.977179 12.448414 4.315638 12 6 0 0.046928 10.313802 5.240876 13 6 0 0.063481 9.133603 4.239531 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262555 7.089615 3.487103 16 6 0 -1.427920 7.895398 5.824341 17 6 0 -2.170534 7.374855 8.072304 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820744 4.525180 11.313059 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209409 6.270650 10.078578 22 6 0 0.686333 5.659755 10.934056 23 6 0 1.889811 5.153210 10.432549 24 6 0 2.181400 5.264912 9.070385 25 6 0 1.275730 5.875549 8.223220 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424142 10.533362 0.153403 30 6 0 -0.604209 11.000369 0.960199 31 6 0 -0.697876 10.542427 2.259060 32 1 0 4.029007 12.289444 4.959980 33 1 0 0.037373 12.824352 3.947010 34 1 0 0.991751 7.853979 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232229 8.982034 37 1 0 -1.127645 6.672365 10.482493 38 1 0 0.464428 5.577803 11.987984 39 1 0 3.110731 4.872436 8.683984 40 1 0 1.494949 5.956800 7.169188 41 1 0 1.937653 8.464623 2.381725 42 1 0 0.534643 10.864797 -0.868130 43 1 0 -1.328727 11.713609 0.596345 44 1 0 -0.907541 10.831520 5.209494 45 1 0 0.199179 9.921045 6.243318 46 1 0 -0.412158 6.452169 3.721671 47 1 0 -2.178104 6.518181 3.627618 48 1 0 -1.197717 7.387444 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401843 5.619255 3.012850 0.000000 6 N 6.202054 4.665381 5.724468 3.113800 1.348681 7 N 7.487704 4.498613 5.767309 4.819137 2.185702 8 N 2.551100 5.225478 7.390690 2.793616 4.523579 9 N 9.328367 12.568290 13.214525 9.002491 10.430040 10 C 7.364443 5.126585 5.781936 4.237993 2.077032 11 C 6.296994 3.287804 5.641615 4.141755 1.342568 12 C 3.966857 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301202 17 C 1.711866 6.243504 9.474285 4.990796 5.951789 18 C 2.538383 6.275039 8.760630 4.097416 5.467156 19 C 8.171580 11.458463 12.308116 7.974154 9.425898 20 C 3.975438 7.546962 9.488411 4.770956 6.242647 21 C 4.688188 8.631981 10.857559 6.108093 7.267058 22 C 6.059615 9.846584 11.669332 6.984823 8.201153 23 C 6.749029 10.107785 11.256514 6.766957 8.246092 24 C 6.283989 9.205517 9.944316 5.592037 7.362115 25 C 4.971899 7.896520 8.988370 4.458808 6.311296 26 C 5.204128 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021577 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929542 30 C 6.833869 2.344126 3.602732 4.781205 4.368307 31 C 5.531247 1.355772 4.055061 3.669369 3.334824 32 H 8.283949 6.171973 6.163868 4.913748 3.115238 33 H 6.208881 2.657521 5.894346 4.682803 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851438 37 H 4.410462 8.649397 11.383069 6.625186 7.512209 38 H 6.753028 10.705034 12.721820 8.011598 9.059316 39 H 7.106788 9.642584 9.787474 5.758533 7.679964 40 H 4.915186 7.283271 7.966887 3.581690 5.776626 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889341 43 H 7.269944 2.557587 4.499282 5.745264 5.020504 44 H 3.696820 2.323812 6.411251 3.345480 2.051439 45 H 3.624993 3.890332 6.706613 2.569224 2.057735 46 H 4.223776 4.805381 5.409628 2.567399 5.213755 47 H 3.538316 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724842 4.678734 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807054 12.012284 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863072 0.000000 11 C 2.201369 1.318663 5.760550 11.720517 2.082952 12 C 2.440317 3.587320 3.289154 9.910051 3.468047 13 C 3.198277 4.419699 2.953874 9.960631 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287457 6.726702 16 C 4.971822 6.463479 1.301537 8.865644 6.189142 17 C 6.463576 8.097477 2.300814 7.744381 7.716063 18 C 5.740941 7.617439 1.376349 6.843735 7.045206 19 C 8.882513 11.095709 6.465057 1.159414 9.992925 20 C 6.220582 8.289062 2.455743 5.377781 7.515911 21 C 7.229129 9.254640 3.729608 4.819514 8.482329 22 C 7.971926 10.079879 4.867802 3.501348 9.181067 23 C 7.830846 10.036747 5.070826 2.586423 9.011801 24 C 6.911009 9.155693 4.228669 3.501567 8.108664 25 C 6.047391 8.245407 2.849237 4.820622 7.316357 26 C 3.621230 4.165704 4.409946 11.310339 4.258514 27 C 4.000634 4.543399 5.167417 11.524356 4.469934 28 C 4.962922 4.962430 6.510106 12.848688 5.124481 29 C 5.550296 5.068310 7.178618 13.908599 5.572731 30 C 5.279983 4.722853 6.658383 13.739971 5.398622 31 C 4.366322 4.258636 5.336317 12.503012 4.761819 32 H 2.094531 2.144697 6.883072 10.891963 1.077440 33 H 3.224363 2.147002 6.088906 12.467759 3.140536 34 H 3.497417 5.417421 1.961284 8.143398 4.744706 35 H 5.063378 5.866716 3.314892 10.914407 6.005886 36 H 7.351161 8.954547 3.340556 7.705690 8.582059 37 H 7.624982 9.511952 4.075904 5.620153 8.858124 38 H 8.841538 10.899574 5.825722 3.483165 10.018521 39 H 7.088699 9.347352 4.861796 3.484090 8.221031 40 H 5.505058 7.690727 2.492031 5.631990 6.768372 41 H 3.954409 4.918964 4.919417 10.749333 4.542446 42 H 6.461655 5.754130 8.247092 14.916450 6.338505 43 H 6.035246 5.191590 7.413516 14.629786 6.057081 44 H 3.283771 3.899715 3.763618 10.633718 4.107086 45 H 2.618478 4.195364 2.695690 8.930855 3.814517 46 H 5.622649 7.074756 2.924632 9.531959 6.711150 47 H 6.651935 7.841406 3.442851 10.486368 7.718216 48 H 5.879851 6.795543 4.132810 11.228163 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439275 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866823 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644517 4.772229 3.903888 4.682932 18 C 6.703040 4.263521 4.238387 3.656513 4.326014 19 C 10.730344 8.835927 8.881152 8.881423 9.192129 20 C 7.544418 5.242679 5.249810 4.912714 5.438193 21 C 8.531368 6.310003 6.508873 6.131034 6.725128 22 C 9.485460 7.381144 7.567842 7.321310 7.829417 23 C 9.563970 7.548603 7.585017 7.508316 7.869326 24 C 8.698303 6.686733 6.541368 6.558238 6.809067 25 C 7.652509 5.486567 5.287177 5.200073 5.508870 26 C 3.289672 2.527683 1.516852 2.516192 3.004264 27 C 4.022768 3.635859 2.525834 3.555050 3.567979 28 C 4.603273 4.771020 3.793505 4.696190 4.572094 29 C 4.614918 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118962 6.635838 7.563611 33 H 1.077243 2.824366 3.702416 4.709088 5.898181 34 H 4.704737 2.636487 1.919518 2.479501 3.009347 35 H 4.634409 2.753579 2.157479 1.089607 2.153862 36 H 7.918805 5.584715 5.821973 4.936892 5.688608 37 H 8.707648 6.489548 6.815500 6.306821 7.009121 38 H 10.311795 8.253936 8.534811 8.253650 8.805284 39 H 9.001664 7.130943 6.869967 7.025349 7.144865 40 H 7.109986 4.979821 4.552369 4.566399 4.737599 41 H 4.531349 3.894747 2.722406 3.780365 3.654291 42 H 5.438302 6.153164 5.413616 6.115860 6.037382 43 H 4.437373 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087350 2.157230 2.846470 4.213120 46 H 6.183689 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734811 27 C 4.828119 7.187915 6.530279 10.534338 7.363079 28 C 6.071576 8.466910 7.874889 11.877213 8.739278 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560217 11.426410 7.714701 32 H 7.059236 8.501415 7.732760 10.104717 8.038727 33 H 5.474125 7.182613 7.017606 11.440371 8.010752 34 H 2.470339 4.214159 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102639 6.268696 9.801418 6.920521 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684664 8.601620 13.555057 9.809000 44 H 3.044609 4.662549 4.599593 9.535384 5.744008 45 H 2.631775 3.929862 3.455212 7.854313 4.314533 46 H 2.745160 4.782389 4.140479 8.473141 5.014408 47 H 2.699092 4.526498 4.395808 9.382246 5.560882 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706656 9.618988 9.369389 8.139041 7.046757 28 C 10.083643 11.000472 10.732935 9.484245 8.412849 29 C 10.820406 11.833988 11.694232 10.505097 9.356408 30 C 10.279637 11.387075 11.407665 10.316501 9.085671 31 C 8.923650 10.050476 10.126485 9.084962 7.825987 32 H 8.966052 9.529733 9.243971 8.345845 7.705019 33 H 8.978197 10.028530 10.214704 9.380349 8.252597 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087104 8.705373 7.418607 6.423746 42 H 11.894966 12.899887 12.734366 11.525823 10.396849 43 H 10.990514 12.148164 12.253519 11.212316 9.951651 44 H 6.707973 7.877703 8.206625 7.445479 6.197650 45 H 5.310512 6.356015 6.568116 5.796643 4.630875 46 H 6.362729 7.338467 7.212645 6.061754 4.842045 47 H 6.749216 7.894678 8.044761 7.085173 5.784593 48 H 7.780700 8.868333 8.852763 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138611 5.137616 5.712826 6.259557 6.255130 33 H 3.393933 4.307549 4.737201 4.448559 3.558031 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326264 9.154263 10.513621 11.135772 10.472806 38 H 10.034505 10.646449 12.028841 12.830296 12.335244 39 H 8.101019 8.172766 9.469653 10.584643 10.536090 40 H 5.845609 6.097644 7.445850 8.444690 8.270163 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237015 4.263452 45 H 3.443755 4.433334 5.668848 6.124753 5.451763 46 H 3.360045 3.611733 4.716623 5.485259 5.324352 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717557 0.000000 33 H 2.932056 4.152755 0.000000 34 H 4.416203 5.388315 5.246277 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763672 9.348843 8.016675 5.250535 5.199777 37 H 9.098732 9.414923 9.050787 5.696815 6.828833 38 H 10.984098 10.351096 10.832918 7.057647 8.936630 39 H 9.377310 8.350057 9.752817 4.963896 8.038059 40 H 7.067235 7.169688 7.724651 2.690975 5.585011 41 H 3.358322 5.064624 5.006837 3.154354 4.414025 42 H 3.376736 6.943131 5.222328 6.904330 5.947166 43 H 2.129381 6.933844 3.785093 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533720 2.451191 45 H 4.130997 4.682291 3.705187 2.395450 3.255569 46 H 4.353283 7.438490 6.391993 2.552900 3.054031 47 H 4.500953 8.579679 6.691647 3.837274 2.508572 48 H 3.199574 7.595249 5.774952 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844811 10.138261 7.348360 5.422634 42 H 10.993724 12.213776 13.900968 11.566656 9.466209 43 H 9.610345 11.099121 13.062655 11.485658 9.182389 44 H 5.522563 6.719489 8.685147 7.983062 5.777132 45 H 4.826484 5.503179 7.206615 6.318420 4.272177 46 H 5.800007 6.802141 8.358520 6.287357 3.970872 47 H 5.429670 6.936610 8.818334 7.499807 5.133146 48 H 6.718201 8.072401 9.857019 7.990539 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246480 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187933 4.651637 4.331920 47 H 4.720205 6.816437 6.074745 4.766712 4.906409 48 H 3.315797 5.104007 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497763791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099242744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000009 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000121 0.000005710 0.000002216 2 9 0.000002927 0.000004260 0.000002021 3 9 -0.000002762 -0.000002430 -0.000001266 4 8 -0.000001057 -0.000001351 -0.000000631 5 7 0.000004490 -0.000001458 0.000000416 6 7 0.000004491 -0.000003729 -0.000001089 7 7 0.000007657 -0.000003014 -0.000000186 8 7 -0.000001442 0.000001221 0.000000342 9 7 -0.000003586 -0.000007493 -0.000003301 10 6 0.000006227 -0.000004486 -0.000001101 11 6 0.000006643 -0.000001143 0.000000214 12 6 0.000003175 0.000000704 0.000000652 13 6 0.000000260 0.000000881 0.000000350 14 6 -0.000001108 0.000003196 0.000001077 15 6 -0.000004070 0.000003354 0.000000787 16 6 -0.000000992 0.000003208 0.000001101 17 6 -0.000000171 0.000004037 0.000001544 18 6 -0.000001146 0.000001713 0.000000550 19 6 -0.000003301 -0.000005889 -0.000002701 20 6 -0.000001653 -0.000000215 -0.000000312 21 6 -0.000000838 -0.000000042 -0.000000103 22 6 -0.000001392 -0.000001863 -0.000000870 23 6 -0.000002677 -0.000003982 -0.000001843 24 6 -0.000003457 -0.000004228 -0.000002083 25 6 -0.000002924 -0.000002366 -0.000001269 26 6 0.000000060 0.000000905 0.000000314 27 6 -0.000001323 -0.000000848 -0.000000448 28 6 -0.000001345 -0.000000716 -0.000000568 29 6 -0.000000103 0.000001026 0.000000431 30 6 0.000001363 0.000002711 0.000001301 31 6 0.000001527 0.000002575 0.000001151 32 1 0.000006555 -0.000006724 -0.000001782 33 1 0.000006836 0.000000899 0.000001148 34 1 -0.000001319 -0.000001204 -0.000000625 35 1 -0.000000102 0.000004770 0.000001825 36 1 0.000000135 0.000004865 0.000001885 37 1 0.000000163 0.000001591 0.000000628 38 1 -0.000000776 -0.000001698 -0.000000777 39 1 -0.000004444 -0.000005867 -0.000002804 40 1 -0.000003531 -0.000002538 -0.000001405 41 1 -0.000002282 -0.000002292 -0.000001137 42 1 -0.000000183 0.000001045 0.000000385 43 1 0.000002424 0.000004167 0.000001896 44 1 0.000004141 0.000002337 0.000001423 45 1 0.000003124 0.000000051 0.000000382 46 1 -0.000005073 0.000001776 0.000000067 47 1 -0.000005011 0.000005062 0.000001348 48 1 -0.000004253 0.000003511 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007657 RMS 0.000002804 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 0.000000045 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= 3.77D-11 DEPred=-1.29D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.16751502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.383297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103218 6.706996 2 9 0 -1.697903 11.030888 3.033310 3 9 0 2.321187 9.169575 -0.074194 4 8 0 1.177294 8.315297 4.492412 5 7 0 1.079630 11.286692 4.980750 6 7 0 2.365464 11.070330 5.325368 7 7 0 2.158506 13.025114 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577080 4.015021 12.028555 10 6 0 2.968286 12.140119 4.843975 11 6 0 0.977186 12.448410 4.315613 12 6 0 0.046909 10.313817 5.240872 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262541 7.089611 3.487108 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170524 7.374876 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820744 4.525156 11.313042 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270674 10.078580 22 6 0 0.686352 5.659772 10.934054 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181386 5.264875 9.070367 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627876 0.693663 29 6 0 0.424141 10.533348 0.153397 30 6 0 -0.604217 11.000351 0.960186 31 6 0 -0.697885 10.542417 2.259050 32 1 0 4.028991 12.289465 4.960065 33 1 0 0.037390 12.824336 3.946946 34 1 0 0.991750 7.853995 5.328312 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727349 7.232257 8.982045 37 1 0 -1.127611 6.672414 10.482502 38 1 0 0.464459 5.577837 11.987987 39 1 0 3.110704 4.872374 8.683960 40 1 0 1.494923 5.956753 7.169171 41 1 0 1.937661 8.464637 2.381738 42 1 0 0.534642 10.864777 -0.868139 43 1 0 -1.328740 11.713583 0.596325 44 1 0 -0.907559 10.831534 5.209474 45 1 0 0.199147 9.921064 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178085 6.518170 3.627623 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401860 5.619263 3.012840 0.000000 6 N 6.202017 4.665408 5.724517 3.113803 1.348681 7 N 7.487690 4.498642 5.767304 4.819115 2.185703 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568304 13.214508 9.002488 10.430053 10 C 7.364412 5.126619 5.781977 4.237984 2.077032 11 C 6.296987 3.287822 5.641587 4.141729 1.342568 12 C 3.966837 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463719 2.909594 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474280 4.990788 5.951770 18 C 2.538383 6.275044 8.760623 4.097411 5.467150 19 C 8.171579 11.458476 12.308100 7.974151 9.425909 20 C 3.975438 7.546970 9.488402 4.770951 6.242647 21 C 4.688189 8.631984 10.857544 6.108080 7.267040 22 C 6.059615 9.846589 11.669316 6.984812 8.201142 23 C 6.749029 10.107796 11.256500 6.766954 8.246100 24 C 6.283988 9.205534 9.944306 5.592044 7.362141 25 C 4.971898 7.896536 8.988364 4.458816 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740951 3.611719 2.347437 4.930927 4.929557 30 C 6.833865 2.344125 3.602732 4.781205 4.368326 31 C 5.531242 1.355772 4.055061 3.669369 3.334840 32 H 8.283913 6.172011 6.163933 4.913744 3.115238 33 H 6.208889 2.657523 5.894283 4.682771 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348669 4.011346 36 H 2.442361 7.132798 10.547814 6.047811 6.851416 37 H 4.410463 8.649393 11.383051 6.625167 7.512174 38 H 6.753030 10.705037 12.721801 8.011583 9.059295 39 H 7.106786 9.642605 9.787468 5.758547 7.680006 40 H 4.915183 7.283291 7.966886 3.581711 5.776669 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889357 43 H 7.269941 2.557587 4.499282 5.745263 5.020525 44 H 3.696812 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706620 2.569227 2.057734 46 H 4.223789 4.805378 5.409620 2.567402 5.213751 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648441 3.724838 4.678731 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688093 0.000000 9 N 9.807044 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152127 10.863058 0.000000 11 C 2.201369 1.318663 5.760557 11.720536 2.082952 12 C 2.440317 3.587320 3.289167 9.910074 3.468047 13 C 3.198289 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463258 10.008172 5.715092 15 C 5.691022 6.889050 3.133079 10.287437 6.726709 16 C 4.971810 6.463477 1.301537 8.865643 6.189132 17 C 6.463534 8.097462 2.300814 7.744381 7.716027 18 C 5.740913 7.617431 1.376349 6.843735 7.045181 19 C 8.882501 11.095712 6.465056 1.159414 9.992910 20 C 6.220558 8.289057 2.455743 5.377781 7.515888 21 C 7.229079 9.254617 3.729607 4.819514 8.482281 22 C 7.971883 10.079860 4.867800 3.501349 9.181023 23 C 7.830831 10.036747 5.070825 2.586423 9.011783 24 C 6.911021 9.155712 4.228668 3.501567 8.108674 25 C 6.047402 8.245425 2.849237 4.820622 7.316365 26 C 3.621263 4.165707 4.409947 11.310339 4.258541 27 C 4.000674 4.543392 5.167414 11.524347 4.469963 28 C 4.962971 4.962432 6.510103 12.848678 5.124524 29 C 5.550348 5.068327 7.178616 13.908594 5.572783 30 C 5.280030 4.722881 6.658384 13.739974 5.398673 31 C 4.366360 4.258658 5.336320 12.503018 4.761859 32 H 2.094531 2.144697 6.883059 10.891933 1.077440 33 H 3.224362 2.147002 6.088920 12.467792 3.140536 34 H 3.497414 5.417406 1.961282 8.143396 4.744695 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351111 8.954527 3.340556 7.705690 8.582015 37 H 7.624911 9.511913 4.075901 5.620154 8.858056 38 H 8.841481 10.899545 5.825720 3.483166 10.018462 39 H 7.088736 9.347387 4.861796 3.484089 8.221063 40 H 5.505099 7.690763 2.492031 5.631990 6.768408 41 H 3.954441 4.918946 4.919412 10.749319 4.542463 42 H 6.461709 5.754151 8.247089 14.916444 6.338562 43 H 6.035293 5.191627 7.413518 14.629792 6.057136 44 H 3.283768 3.899719 3.763642 10.633753 4.107086 45 H 2.618468 4.195365 2.695701 8.930887 3.814511 46 H 5.622655 7.074745 2.924621 9.531934 6.711150 47 H 6.651942 7.841407 3.442838 10.486341 7.718222 48 H 5.879871 6.795545 4.132802 11.228143 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682938 18 C 6.703044 4.263525 4.238386 3.656512 4.326010 19 C 10.730362 8.835949 8.881156 8.881419 9.192111 20 C 7.544426 5.242690 5.249811 4.912712 5.438183 21 C 8.531363 6.310001 6.508867 6.131032 6.725124 22 C 9.485460 7.381148 7.567837 7.321307 7.829408 23 C 9.563985 7.548622 7.585020 7.508313 7.869310 24 C 8.698331 6.686766 6.541379 6.558235 6.809044 25 C 7.652535 5.486599 5.287188 5.200070 5.508849 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022742 3.635860 2.525835 3.555049 3.567976 28 C 4.603251 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982035 4.384013 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563623 33 H 1.077243 2.824365 3.702394 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584702 5.821966 4.936893 5.688615 37 H 8.707630 6.489530 6.815487 6.306818 7.009123 38 H 10.311788 8.253933 8.534803 8.253647 8.805279 39 H 9.001703 7.130988 6.869984 7.025347 7.144836 40 H 7.110024 4.979868 4.552390 4.566396 4.737570 41 H 4.531317 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037377 43 H 4.437383 5.042180 4.676268 5.095392 5.453634 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426415 7.714704 32 H 7.059223 8.501368 7.732726 10.104686 8.038692 33 H 5.474133 7.182628 7.017623 11.440403 8.010774 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801405 6.920512 42 H 7.580114 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044620 4.662554 4.599611 9.535418 5.744033 45 H 2.631766 3.929839 3.455210 7.854342 4.314545 46 H 2.745160 4.782395 4.140474 8.473117 5.014395 47 H 2.699091 4.526507 4.395802 9.382221 5.560869 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369381 8.139040 7.046757 28 C 10.083631 11.000461 10.732927 9.484242 8.412847 29 C 10.820398 11.833980 11.694228 10.505098 9.356409 30 C 10.279633 11.387072 11.407667 10.316507 9.085678 31 C 8.923647 10.050475 10.126490 9.084971 7.825996 32 H 8.965986 9.529671 9.243938 8.345843 7.705018 33 H 8.978213 10.028550 10.214733 9.380385 8.252630 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087087 8.705361 7.418601 6.423742 42 H 11.894958 12.899878 12.734361 11.525822 10.396849 43 H 10.990513 12.148164 12.253524 11.212325 9.951659 44 H 6.707986 7.877722 8.206657 7.445521 6.197690 45 H 5.310507 6.356020 6.568142 5.796687 4.630917 46 H 6.362722 7.338456 7.212624 6.061725 4.842019 47 H 6.749213 7.894669 8.044738 7.085140 5.784562 48 H 7.780695 8.868325 8.852747 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138647 5.137661 5.712889 6.259628 6.255195 33 H 3.393893 4.307495 4.737143 4.448507 3.557993 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528854 9.938517 9.113531 37 H 8.326251 9.154248 10.513606 11.135761 10.472798 38 H 10.034496 10.646434 12.028827 12.830286 12.335239 39 H 8.101030 8.172769 9.469654 10.584647 10.536101 40 H 5.845623 6.097651 7.445854 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485251 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664144 3.038879 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416203 5.388305 5.246261 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763669 9.348786 8.016692 5.250526 5.199778 37 H 9.098723 9.414835 9.050793 5.696797 6.828833 38 H 10.984094 10.351015 10.832934 7.057634 8.936630 39 H 9.377324 8.350083 9.752858 4.963910 8.038060 40 H 7.067250 7.169720 7.724689 2.690998 5.585011 41 H 3.358322 5.064656 5.006784 3.154351 4.414025 42 H 3.376736 6.943210 5.222276 6.904329 5.947166 43 H 2.129381 6.933912 3.785068 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533728 2.451194 45 H 4.130997 4.682282 3.705196 2.395459 3.255558 46 H 4.353278 7.438494 6.391968 2.552895 3.054031 47 H 4.500950 8.579688 6.691638 3.837269 2.508573 48 H 3.199569 7.595274 5.774927 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844792 10.138242 7.348359 5.422639 42 H 10.993721 12.213765 13.900957 11.566658 9.466213 43 H 9.610343 11.099115 13.062653 11.485671 9.182400 44 H 5.522565 6.719489 8.685160 7.983112 5.777182 45 H 4.826457 5.503153 7.206610 6.318478 4.272236 46 H 5.800015 6.802141 8.358512 6.287322 3.970834 47 H 5.429682 6.936617 8.818330 7.499766 5.133103 48 H 6.718208 8.072402 9.857013 7.990513 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766718 4.906402 48 H 3.315798 5.104001 4.705287 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495621937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097100978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000011 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3327 2859. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000104 0.000005698 0.000002216 2 9 0.000002878 0.000004345 0.000002003 3 9 -0.000002747 -0.000002431 -0.000001285 4 8 -0.000001102 -0.000001328 -0.000000660 5 7 0.000005057 -0.000001077 -0.000000248 6 7 0.000004731 -0.000003723 -0.000000667 7 7 0.000007197 -0.000003172 -0.000000401 8 7 -0.000001490 0.000001316 0.000000284 9 7 -0.000003709 -0.000007439 -0.000003355 10 6 0.000006262 -0.000004977 -0.000001030 11 6 0.000006225 -0.000000710 0.000000639 12 6 0.000003127 0.000000452 0.000000561 13 6 0.000000265 0.000000672 0.000000304 14 6 -0.000001172 0.000003169 0.000001110 15 6 -0.000004049 0.000003438 0.000000853 16 6 -0.000000806 0.000003140 0.000001136 17 6 -0.000000349 0.000004047 0.000001514 18 6 -0.000001045 0.000001726 0.000000507 19 6 -0.000003114 -0.000005936 -0.000002635 20 6 -0.000001610 -0.000000262 -0.000000266 21 6 -0.000000898 -0.000000020 -0.000000133 22 6 -0.000001384 -0.000001892 -0.000000919 23 6 -0.000002689 -0.000003996 -0.000001893 24 6 -0.000003437 -0.000004220 -0.000002021 25 6 -0.000002919 -0.000002355 -0.000001263 26 6 0.000000246 0.000000815 0.000000379 27 6 -0.000001228 -0.000000875 -0.000000527 28 6 -0.000001380 -0.000000782 -0.000000329 29 6 -0.000000045 0.000001029 0.000000338 30 6 0.000001369 0.000002779 0.000001151 31 6 0.000001367 0.000002675 0.000001232 32 1 0.000006654 -0.000006708 -0.000001804 33 1 0.000006902 0.000000877 0.000001207 34 1 -0.000001340 -0.000001169 -0.000000612 35 1 -0.000000136 0.000004774 0.000001833 36 1 0.000000120 0.000004874 0.000001908 37 1 0.000000163 0.000001561 0.000000629 38 1 -0.000000794 -0.000001712 -0.000000729 39 1 -0.000004451 -0.000005843 -0.000002798 40 1 -0.000003518 -0.000002518 -0.000001404 41 1 -0.000002333 -0.000002251 -0.000001180 42 1 -0.000000197 0.000001056 0.000000380 43 1 0.000002424 0.000004165 0.000001911 44 1 0.000004032 0.000002365 0.000001384 45 1 0.000003162 0.000000101 0.000000440 46 1 -0.000005067 0.000001765 0.000000070 47 1 -0.000005020 0.000005049 0.000001338 48 1 -0.000004256 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.36D-11 DEPred=-1.38D-11 R= 9.86D-01 Trust test= 9.86D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.36212498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.477947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103195 6.706987 2 9 0 -1.697887 11.030900 3.033328 3 9 0 2.321177 9.169576 -0.074204 4 8 0 1.177292 8.315274 4.492400 5 7 0 1.079644 11.286680 4.980743 6 7 0 2.365488 11.070306 5.325312 7 7 0 2.158497 13.025117 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015054 12.028578 10 6 0 2.968297 12.140104 4.843922 11 6 0 0.977179 12.448415 4.315639 12 6 0 0.046929 10.313801 5.240876 13 6 0 0.063482 9.133602 4.239531 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262556 7.089615 3.487103 16 6 0 -1.427920 7.895397 5.824341 17 6 0 -2.170535 7.374854 8.072303 18 6 0 -0.877213 7.027834 7.795478 19 6 0 2.820744 4.525182 11.313060 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209409 6.270651 10.078578 22 6 0 0.686333 5.659756 10.934056 23 6 0 1.889811 5.153211 10.432550 24 6 0 2.181400 5.264913 9.070385 25 6 0 1.275730 5.875549 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627879 0.693660 29 6 0 0.424143 10.533363 0.153404 30 6 0 -0.604209 11.000370 0.960200 31 6 0 -0.697876 10.542427 2.259061 32 1 0 4.029007 12.289443 4.959977 33 1 0 0.037371 12.824353 3.947014 34 1 0 0.991751 7.853978 5.328304 35 1 0 -2.085137 8.975124 4.125333 36 1 0 -2.727363 7.232228 8.982033 37 1 0 -1.127645 6.672366 10.482493 38 1 0 0.464428 5.577804 11.987985 39 1 0 3.110731 4.872436 8.683985 40 1 0 1.494949 5.956799 7.169188 41 1 0 1.937653 8.464622 2.381724 42 1 0 0.534643 10.864799 -0.868130 43 1 0 -1.328726 11.713611 0.596347 44 1 0 -0.907541 10.831518 5.209495 45 1 0 0.199181 9.921043 6.243318 46 1 0 -0.412159 6.452169 3.721670 47 1 0 -2.178105 6.518181 3.627617 48 1 0 -1.197717 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401842 5.619255 3.012851 0.000000 6 N 6.202055 4.665379 5.724465 3.113800 1.348681 7 N 7.487705 4.498611 5.767310 4.819138 2.185702 8 N 2.551100 5.225477 7.390690 2.793616 4.523579 9 N 9.328367 12.568289 13.214526 9.002491 10.430039 10 C 7.364443 5.126584 5.781934 4.237993 2.077032 11 C 6.296994 3.287803 5.641617 4.141756 1.342568 12 C 3.966857 2.903771 5.893346 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991134 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243504 9.474285 4.990796 5.951789 18 C 2.538383 6.275039 8.760630 4.097416 5.467156 19 C 8.171580 11.458462 12.308117 7.974154 9.425897 20 C 3.975438 7.546961 9.488412 4.770956 6.242647 21 C 4.688188 8.631980 10.857559 6.108093 7.267057 22 C 6.059614 9.846583 11.669333 6.984823 8.201153 23 C 6.749029 10.107784 11.256515 6.766957 8.246091 24 C 6.283989 9.205517 9.944317 5.592037 7.362114 25 C 4.971899 7.896520 8.988371 4.458808 6.311295 26 C 5.204129 2.363726 3.615442 2.349641 2.869861 27 C 6.352224 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602977 29 C 7.740953 3.611719 2.347437 4.930927 4.929541 30 C 6.833869 2.344126 3.602732 4.781205 4.368306 31 C 5.531247 1.355772 4.055061 3.669369 3.334823 32 H 8.283951 6.171971 6.163865 4.913749 3.115238 33 H 6.208880 2.657521 5.894349 4.682804 2.125880 34 H 4.138697 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011341 36 H 2.442361 7.132799 10.547819 6.047820 6.851439 37 H 4.410461 8.649396 11.383069 6.625186 7.512208 38 H 6.753028 10.705033 12.721821 8.011598 9.059315 39 H 7.106788 9.642583 9.787475 5.758533 7.679964 40 H 4.915186 7.283271 7.966888 3.581690 5.776625 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889340 43 H 7.269944 2.557587 4.499282 5.745264 5.020503 44 H 3.696820 2.323812 6.411251 3.345480 2.051439 45 H 3.624994 3.890332 6.706613 2.569224 2.057736 46 H 4.223776 4.805382 5.409629 2.567399 5.213755 47 H 3.538315 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688093 0.000000 9 N 9.807054 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863072 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198277 4.419699 2.953873 9.960631 4.224014 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691012 6.889052 3.133089 10.287458 6.726701 16 C 4.971823 6.463479 1.301537 8.865644 6.189142 17 C 6.463577 8.097477 2.300814 7.744381 7.716064 18 C 5.740942 7.617439 1.376349 6.843735 7.045206 19 C 8.882513 11.095708 6.465057 1.159414 9.992925 20 C 6.220583 8.289062 2.455743 5.377781 7.515912 21 C 7.229130 9.254640 3.729608 4.819514 8.482329 22 C 7.971927 10.079878 4.867802 3.501348 9.181067 23 C 7.830847 10.036747 5.070826 2.586423 9.011801 24 C 6.911009 9.155693 4.228669 3.501567 8.108665 25 C 6.047391 8.245407 2.849237 4.820622 7.316357 26 C 3.621229 4.165704 4.409946 11.310339 4.258513 27 C 4.000632 4.543399 5.167417 11.524356 4.469932 28 C 4.962919 4.962430 6.510106 12.848688 5.124479 29 C 5.550294 5.068309 7.178618 13.908599 5.572728 30 C 5.279980 4.722852 6.658383 13.739971 5.398619 31 C 4.366320 4.258635 5.336317 12.503012 4.761817 32 H 2.094531 2.144697 6.883073 10.891964 1.077440 33 H 3.224363 2.147002 6.088905 12.467757 3.140536 34 H 3.497418 5.417422 1.961284 8.143398 4.744706 35 H 5.063378 5.866716 3.314892 10.914406 6.005885 36 H 7.351162 8.954547 3.340556 7.705689 8.582060 37 H 7.624983 9.511951 4.075903 5.620153 8.858125 38 H 8.841539 10.899573 5.825722 3.483165 10.018521 39 H 7.088699 9.347352 4.861796 3.484090 8.221032 40 H 5.505058 7.690728 2.492031 5.631990 6.768373 41 H 3.954407 4.918965 4.919418 10.749333 4.542445 42 H 6.461652 5.754129 8.247092 14.916451 6.338502 43 H 6.035244 5.191589 7.413516 14.629785 6.057079 44 H 3.283771 3.899714 3.763617 10.633716 4.107086 45 H 2.618478 4.195364 2.695689 8.930853 3.814517 46 H 5.622648 7.074757 2.924633 9.531960 6.711150 47 H 6.651935 7.841406 3.442851 10.486369 7.718216 48 H 5.879850 6.795544 4.132810 11.228164 6.761069 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644517 4.772229 3.903888 4.682932 18 C 6.703040 4.263520 4.238387 3.656513 4.326014 19 C 10.730343 8.835925 8.881151 8.881423 9.192130 20 C 7.544417 5.242678 5.249810 4.912714 5.438193 21 C 8.531366 6.310002 6.508873 6.131034 6.725129 22 C 9.485458 7.381143 7.567841 7.321310 7.829418 23 C 9.563968 7.548601 7.585017 7.508316 7.869327 24 C 8.698302 6.686731 6.541367 6.558238 6.809068 25 C 7.652508 5.486566 5.287177 5.200073 5.508871 26 C 3.289673 2.527683 1.516852 2.516192 3.004264 27 C 4.022769 3.635859 2.525834 3.555050 3.567979 28 C 4.603275 4.771020 3.793505 4.696190 4.572094 29 C 4.614919 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118961 6.635838 7.563611 33 H 1.077243 2.824366 3.702417 4.709088 5.898182 34 H 4.704737 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918805 5.584715 5.821973 4.936892 5.688608 37 H 8.707646 6.489546 6.815500 6.306820 7.009121 38 H 10.311793 8.253935 8.534811 8.253650 8.805284 39 H 9.001663 7.130942 6.869966 7.025349 7.144866 40 H 7.109986 4.979821 4.552369 4.566399 4.737600 41 H 4.531351 3.894747 2.722406 3.780365 3.654291 42 H 5.438303 6.153164 5.413616 6.115860 6.037383 43 H 4.437372 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846470 4.213121 46 H 6.183690 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818387 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874889 11.877214 8.739278 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560216 11.426409 7.714701 32 H 7.059237 8.501417 7.732761 10.104718 8.038729 33 H 5.474125 7.182611 7.017604 11.440369 8.010750 34 H 2.470339 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920522 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684664 8.601619 13.555057 9.809000 44 H 3.044608 4.662548 4.599592 9.535381 5.744006 45 H 2.631776 3.929863 3.455211 7.854311 4.314532 46 H 2.745160 4.782389 4.140480 8.473142 5.014408 47 H 2.699092 4.526498 4.395808 9.382248 5.560883 48 H 3.427878 5.713613 5.374975 10.150564 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706656 9.618988 9.369389 8.139042 7.046758 28 C 10.083643 11.000473 10.732935 9.484245 8.412849 29 C 10.820406 11.833987 11.694232 10.505098 9.356408 30 C 10.279636 11.387074 11.407665 10.316501 9.085671 31 C 8.923649 10.050475 10.126485 9.084961 7.825987 32 H 8.966053 9.529735 9.243973 8.345846 7.705020 33 H 8.978195 10.028527 10.214702 9.380348 8.252596 34 H 5.149253 6.027632 5.844141 4.703371 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087104 8.705374 7.418608 6.423747 42 H 11.894966 12.899887 12.734366 11.525824 10.396849 43 H 10.990514 12.148163 12.253519 11.212316 9.951651 44 H 6.707971 7.877700 8.206623 7.445477 6.197648 45 H 5.310511 6.356013 6.568114 5.796641 4.630874 46 H 6.362729 7.338468 7.212646 6.061755 4.842046 47 H 6.749217 7.894679 8.044762 7.085174 5.784594 48 H 7.780700 8.868334 8.852763 7.736751 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138609 5.137614 5.712823 6.259553 6.255127 33 H 3.393935 4.307552 4.737204 4.448562 3.558033 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256595 9.528859 9.938520 9.113533 37 H 8.326264 9.154263 10.513621 11.135772 10.472806 38 H 10.034505 10.646449 12.028841 12.830296 12.335244 39 H 8.101019 8.172766 9.469654 10.584643 10.536091 40 H 5.845609 6.097645 7.445851 8.444690 8.270163 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197666 5.176233 5.237016 4.263452 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717555 0.000000 33 H 2.932057 4.152755 0.000000 34 H 4.416203 5.388316 5.246278 0.000000 35 H 2.804265 7.004577 4.399250 3.488745 0.000000 36 H 7.763671 9.348845 8.016673 5.250535 5.199777 37 H 9.098731 9.414924 9.050784 5.696816 6.828833 38 H 10.984097 10.351097 10.832915 7.057647 8.936630 39 H 9.377310 8.350058 9.752816 4.963896 8.038059 40 H 7.067235 7.169689 7.724651 2.690975 5.585011 41 H 3.358322 5.064623 5.006840 3.154354 4.414025 42 H 3.376736 6.943127 5.222331 6.904331 5.947166 43 H 2.129381 6.933841 3.785094 6.532442 4.530476 44 H 2.971968 5.153378 2.541281 3.533719 2.451191 45 H 4.130997 4.682291 3.705186 2.395450 3.255569 46 H 4.353283 7.438490 6.391994 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508572 48 H 3.199574 7.595248 5.774954 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175894 8.844811 10.138262 7.348361 5.422635 42 H 10.993724 12.213776 13.900968 11.566656 9.466210 43 H 9.610344 11.099120 13.062654 11.485658 9.182389 44 H 5.522562 6.719487 8.685145 7.983060 5.777131 45 H 4.826484 5.503178 7.206613 6.318419 4.272175 46 H 5.800007 6.802141 8.358521 6.287358 3.970872 47 H 5.429670 6.936610 8.818335 7.499808 5.133147 48 H 6.718201 8.072401 9.857020 7.990540 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478321 7.181637 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187933 4.651637 4.331920 47 H 4.720205 6.816438 6.074745 4.766712 4.906409 48 H 3.315797 5.104008 4.705295 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498018357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099497306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000013 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 60. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000121 0.000005710 0.000002218 2 9 0.000002926 0.000004256 0.000002026 3 9 -0.000002767 -0.000002429 -0.000001260 4 8 -0.000001047 -0.000001353 -0.000000643 5 7 0.000004464 -0.000001471 0.000000431 6 7 0.000004482 -0.000003717 -0.000001090 7 7 0.000007676 -0.000003008 -0.000000177 8 7 -0.000001433 0.000001230 0.000000343 9 7 -0.000003581 -0.000007497 -0.000003299 10 6 0.000006232 -0.000004474 -0.000001114 11 6 0.000006652 -0.000001163 0.000000199 12 6 0.000003179 0.000000716 0.000000653 13 6 0.000000244 0.000000879 0.000000363 14 6 -0.000001102 0.000003196 0.000001069 15 6 -0.000004070 0.000003351 0.000000782 16 6 -0.000000995 0.000003214 0.000001097 17 6 -0.000000168 0.000004045 0.000001549 18 6 -0.000001152 0.000001701 0.000000550 19 6 -0.000003309 -0.000005884 -0.000002704 20 6 -0.000001651 -0.000000218 -0.000000315 21 6 -0.000000837 -0.000000042 -0.000000103 22 6 -0.000001392 -0.000001865 -0.000000866 23 6 -0.000002674 -0.000003985 -0.000001840 24 6 -0.000003455 -0.000004227 -0.000002082 25 6 -0.000002929 -0.000002362 -0.000001270 26 6 0.000000058 0.000000896 0.000000325 27 6 -0.000001324 -0.000000847 -0.000000449 28 6 -0.000001343 -0.000000710 -0.000000585 29 6 -0.000000102 0.000001019 0.000000438 30 6 0.000001364 0.000002710 0.000001300 31 6 0.000001528 0.000002579 0.000001149 32 1 0.000006552 -0.000006725 -0.000001780 33 1 0.000006836 0.000000902 0.000001146 34 1 -0.000001327 -0.000001199 -0.000000629 35 1 -0.000000100 0.000004771 0.000001824 36 1 0.000000134 0.000004865 0.000001883 37 1 0.000000163 0.000001590 0.000000627 38 1 -0.000000776 -0.000001698 -0.000000779 39 1 -0.000004443 -0.000005868 -0.000002804 40 1 -0.000003532 -0.000002539 -0.000001404 41 1 -0.000002278 -0.000002296 -0.000001133 42 1 -0.000000182 0.000001044 0.000000387 43 1 0.000002425 0.000004167 0.000001896 44 1 0.000004145 0.000002341 0.000001426 45 1 0.000003121 0.000000047 0.000000379 46 1 -0.000005073 0.000001776 0.000000066 47 1 -0.000005010 0.000005063 0.000001349 48 1 -0.000004253 0.000003510 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007676 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 Search for a local minimum. Step number 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= -6.82D-12 DEPred=-1.48D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.62939194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.614946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706997 2 9 0 -1.697904 11.030887 3.033309 3 9 0 2.321187 9.169574 -0.074194 4 8 0 1.177294 8.315298 4.492413 5 7 0 1.079630 11.286693 4.980750 6 7 0 2.365462 11.070331 5.325371 7 7 0 2.158507 13.025114 4.211847 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577080 4.015019 12.028554 10 6 0 2.968286 12.140120 4.843978 11 6 0 0.977187 12.448409 4.315611 12 6 0 0.046908 10.313818 5.240872 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395900 15 6 0 -1.262541 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170524 7.374877 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525155 11.313041 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270674 10.078580 22 6 0 0.686352 5.659771 10.934054 23 6 0 1.889813 5.153194 10.432537 24 6 0 2.181386 5.264874 9.070367 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171552 1.995045 28 6 0 1.317745 9.627875 0.693663 29 6 0 0.424140 10.533346 0.153396 30 6 0 -0.604218 11.000350 0.960185 31 6 0 -0.697885 10.542417 2.259049 32 1 0 4.028991 12.289466 4.960070 33 1 0 0.037392 12.824335 3.946941 34 1 0 0.991750 7.853997 5.328313 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727349 7.232258 8.982046 37 1 0 -1.127611 6.672414 10.482502 38 1 0 0.464460 5.577835 11.987986 39 1 0 3.110704 4.872374 8.683959 40 1 0 1.494923 5.956754 7.169171 41 1 0 1.937661 8.464637 2.381739 42 1 0 0.534641 10.864775 -0.868140 43 1 0 -1.328740 11.713582 0.596323 44 1 0 -0.907560 10.831536 5.209472 45 1 0 0.199145 9.921065 6.243318 46 1 0 -0.412138 6.452175 3.721680 47 1 0 -2.178085 6.518170 3.627624 48 1 0 -1.197704 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401861 5.619263 3.012839 0.000000 6 N 6.202015 4.665410 5.724520 3.113803 1.348681 7 N 7.487690 4.498644 5.767304 4.819114 2.185703 8 N 2.551100 5.225485 7.390684 2.793616 4.523583 9 N 9.328367 12.568305 13.214507 9.002488 10.430054 10 C 7.364411 5.126621 5.781980 4.237984 2.077032 11 C 6.296988 3.287823 5.641585 4.141728 1.342568 12 C 3.966837 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955924 4.301198 17 C 1.711866 6.243504 9.474279 4.990788 5.951770 18 C 2.538383 6.275044 8.760622 4.097411 5.467150 19 C 8.171579 11.458477 12.308099 7.974151 9.425910 20 C 3.975438 7.546970 9.488401 4.770951 6.242647 21 C 4.688189 8.631985 10.857543 6.108080 7.267041 22 C 6.059615 9.846591 11.669315 6.984812 8.201143 23 C 6.749029 10.107797 11.256499 6.766954 8.246101 24 C 6.283988 9.205534 9.944305 5.592043 7.362142 25 C 4.971898 7.896536 8.988363 4.458815 6.311321 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833865 2.344125 3.602732 4.781205 4.368327 31 C 5.531242 1.355772 4.055061 3.669369 3.334841 32 H 8.283911 6.172013 6.163937 4.913744 3.115238 33 H 6.208890 2.657523 5.894279 4.682769 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359799 6.090116 3.348670 4.011346 36 H 2.442361 7.132798 10.547814 6.047811 6.851415 37 H 4.410464 8.649394 11.383051 6.625167 7.512174 38 H 6.753030 10.705038 12.721800 8.011583 9.059296 39 H 7.106786 9.642606 9.787466 5.758547 7.680007 40 H 4.915182 7.283291 7.966885 3.581711 5.776669 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889358 43 H 7.269941 2.557587 4.499282 5.745263 5.020526 44 H 3.696813 2.323806 6.411244 3.345481 2.051440 45 H 3.624956 3.890329 6.706620 2.569228 2.057734 46 H 4.223790 4.805378 5.409619 2.567402 5.213750 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648442 3.724837 4.678731 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807043 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152126 10.863057 0.000000 11 C 2.201369 1.318663 5.760558 11.720537 2.082952 12 C 2.440317 3.587320 3.289168 9.910076 3.468047 13 C 3.198290 4.419694 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463257 10.008172 5.715092 15 C 5.691023 6.889049 3.133079 10.287436 6.726709 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463532 8.097462 2.300814 7.744381 7.716025 18 C 5.740911 7.617431 1.376349 6.843735 7.045180 19 C 8.882500 11.095712 6.465056 1.159414 9.992909 20 C 6.220557 8.289057 2.455743 5.377781 7.515887 21 C 7.229078 9.254618 3.729607 4.819514 8.482279 22 C 7.971882 10.079861 4.867800 3.501349 9.181022 23 C 7.830830 10.036748 5.070825 2.586423 9.011782 24 C 6.911021 9.155712 4.228668 3.501567 8.108673 25 C 6.047401 8.245424 2.849237 4.820622 7.316364 26 C 3.621266 4.165707 4.409947 11.310340 4.258543 27 C 4.000677 4.543392 5.167414 11.524347 4.469965 28 C 4.962974 4.962432 6.510102 12.848677 5.124527 29 C 5.550352 5.068328 7.178616 13.908594 5.572787 30 C 5.280033 4.722883 6.658384 13.739974 5.398676 31 C 4.366363 4.258659 5.336320 12.503018 4.761861 32 H 2.094531 2.144697 6.883057 10.891931 1.077440 33 H 3.224362 2.147002 6.088921 12.467794 3.140536 34 H 3.497413 5.417404 1.961282 8.143396 4.744694 35 H 5.063386 5.866728 3.314893 10.914407 6.005898 36 H 7.351109 8.954527 3.340556 7.705690 8.582014 37 H 7.624909 9.511913 4.075901 5.620154 8.858055 38 H 8.841480 10.899546 5.825720 3.483166 10.018461 39 H 7.088735 9.347387 4.861796 3.484089 8.221062 40 H 5.505098 7.690762 2.492031 5.631990 6.768407 41 H 3.954444 4.918944 4.919412 10.749318 4.542464 42 H 6.461713 5.754152 8.247089 14.916443 6.338566 43 H 6.035296 5.191630 7.413519 14.629793 6.057140 44 H 3.283768 3.899719 3.763643 10.633756 4.107086 45 H 2.618467 4.195365 2.695702 8.930889 3.814511 46 H 5.622655 7.074744 2.924620 9.531932 6.711150 47 H 6.651942 7.841407 3.442837 10.486339 7.718223 48 H 5.879873 6.795544 4.132802 11.228142 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644506 4.772223 3.903889 4.682938 18 C 6.703045 4.263525 4.238386 3.656512 4.326010 19 C 10.730363 8.835951 8.881156 8.881419 9.192110 20 C 7.544427 5.242692 5.249812 4.912712 5.438183 21 C 8.531365 6.310002 6.508867 6.131032 6.725124 22 C 9.485462 7.381150 7.567838 7.321307 7.829408 23 C 9.563986 7.548624 7.585021 7.508312 7.869309 24 C 8.698332 6.686768 6.541379 6.558234 6.809043 25 C 7.652536 5.486601 5.287189 5.200070 5.508848 26 C 3.289656 2.527684 1.516853 2.516191 3.004262 27 C 4.022740 3.635860 2.525835 3.555049 3.567976 28 C 4.603250 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702393 4.709083 5.898162 34 H 4.704721 2.636492 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918802 5.584702 5.821966 4.936893 5.688615 37 H 8.707632 6.489531 6.815487 6.306818 7.009122 38 H 10.311790 8.253935 8.534804 8.253647 8.805278 39 H 9.001704 7.130989 6.869984 7.025346 7.144835 40 H 7.110024 4.979869 4.552390 4.566396 4.737569 41 H 4.531315 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037376 43 H 4.437384 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183672 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534330 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517892 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714704 32 H 7.059222 8.501366 7.732724 10.104684 8.038689 33 H 5.474134 7.182630 7.017625 11.440405 8.010776 34 H 2.470336 4.214151 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920511 42 H 7.580114 9.971409 9.579857 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044621 4.662556 4.599613 9.535421 5.744035 45 H 2.631765 3.929838 3.455211 7.854345 4.314547 46 H 2.745160 4.782395 4.140474 8.473116 5.014395 47 H 2.699091 4.526507 4.395801 9.382219 5.560868 48 H 3.427878 5.713618 5.374971 10.150544 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885042 6.674444 27 C 8.706644 9.618976 9.369381 8.139039 7.046757 28 C 10.083631 11.000460 10.732926 9.484241 8.412846 29 C 10.820398 11.833980 11.694228 10.505097 9.356409 30 C 10.279633 11.387073 11.407667 10.316507 9.085677 31 C 8.923647 10.050476 10.126490 9.084972 7.825996 32 H 8.965984 9.529668 9.243936 8.345841 7.705016 33 H 8.978216 10.028553 10.214735 9.380386 8.252632 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087087 8.705360 7.418600 6.423741 42 H 11.894958 12.899878 12.734360 11.525822 10.396848 43 H 10.990514 12.148165 12.253525 11.212325 9.951659 44 H 6.707989 7.877725 8.206660 7.445523 6.197692 45 H 5.310508 6.356022 6.568144 5.796689 4.630919 46 H 6.362722 7.338455 7.212623 6.061724 4.842018 47 H 6.749212 7.894667 8.044737 7.085138 5.784560 48 H 7.780695 8.868324 8.852746 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137664 5.712893 6.259633 6.255199 33 H 3.393891 4.307492 4.737139 4.448504 3.557990 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256590 9.528854 9.938517 9.113531 37 H 8.326252 9.154247 10.513606 11.135761 10.472798 38 H 10.034497 10.646433 12.028826 12.830286 12.335240 39 H 8.101030 8.172768 9.469653 10.584646 10.536101 40 H 5.845623 6.097650 7.445853 8.444695 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176227 5.237008 4.263444 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360041 3.611726 4.716615 5.485250 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717609 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388304 5.246260 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763669 9.348784 8.016694 5.250525 5.199778 37 H 9.098724 9.414833 9.050797 5.696797 6.828834 38 H 10.984095 10.351013 10.832938 7.057633 8.936631 39 H 9.377324 8.350081 9.752859 4.963910 8.038060 40 H 7.067249 7.169719 7.724690 2.690998 5.585011 41 H 3.358322 5.064658 5.006780 3.154351 4.414025 42 H 3.376736 6.943216 5.222273 6.904329 5.947166 43 H 2.129381 6.933917 3.785067 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682282 3.705197 2.395460 3.255557 46 H 4.353277 7.438494 6.391967 2.552895 3.054031 47 H 4.500950 8.579688 6.691637 3.837268 2.508573 48 H 3.199568 7.595275 5.774925 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844791 10.138241 7.348358 5.422638 42 H 10.993721 12.213765 13.900958 11.566657 9.466212 43 H 9.610344 11.099116 13.062654 11.485671 9.182400 44 H 5.522566 6.719492 8.685163 7.983114 5.777183 45 H 4.826456 5.503154 7.206612 6.318480 4.272237 46 H 5.800015 6.802141 8.358511 6.287320 3.970833 47 H 5.429682 6.936617 8.818329 7.499764 5.133102 48 H 6.718208 8.072402 9.857013 7.990512 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436915 6.187925 4.651642 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906401 48 H 3.315799 5.104000 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495265162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096744210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2252 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2023 81. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000103 0.000005698 0.000002213 2 9 0.000002879 0.000004350 0.000001998 3 9 -0.000002744 -0.000002432 -0.000001290 4 8 -0.000001111 -0.000001327 -0.000000649 5 7 0.000005082 -0.000001061 -0.000000266 6 7 0.000004743 -0.000003734 -0.000000664 7 7 0.000007174 -0.000003176 -0.000000411 8 7 -0.000001498 0.000001307 0.000000286 9 7 -0.000003715 -0.000007435 -0.000003357 10 6 0.000006256 -0.000004994 -0.000001017 11 6 0.000006216 -0.000000688 0.000000655 12 6 0.000003123 0.000000439 0.000000560 13 6 0.000000278 0.000000671 0.000000293 14 6 -0.000001177 0.000003169 0.000001117 15 6 -0.000004048 0.000003441 0.000000858 16 6 -0.000000805 0.000003135 0.000001139 17 6 -0.000000351 0.000004040 0.000001509 18 6 -0.000001039 0.000001736 0.000000508 19 6 -0.000003102 -0.000005943 -0.000002629 20 6 -0.000001612 -0.000000259 -0.000000264 21 6 -0.000000898 -0.000000020 -0.000000135 22 6 -0.000001386 -0.000001890 -0.000000922 23 6 -0.000002693 -0.000003993 -0.000001898 24 6 -0.000003438 -0.000004220 -0.000002023 25 6 -0.000002916 -0.000002358 -0.000001261 26 6 0.000000251 0.000000820 0.000000370 27 6 -0.000001226 -0.000000876 -0.000000527 28 6 -0.000001381 -0.000000789 -0.000000312 29 6 -0.000000045 0.000001035 0.000000332 30 6 0.000001368 0.000002781 0.000001151 31 6 0.000001363 0.000002674 0.000001233 32 1 0.000006658 -0.000006707 -0.000001806 33 1 0.000006904 0.000000874 0.000001209 34 1 -0.000001334 -0.000001172 -0.000000609 35 1 -0.000000138 0.000004774 0.000001833 36 1 0.000000120 0.000004874 0.000001910 37 1 0.000000164 0.000001562 0.000000630 38 1 -0.000000795 -0.000001712 -0.000000727 39 1 -0.000004451 -0.000005842 -0.000002798 40 1 -0.000003517 -0.000002518 -0.000001404 41 1 -0.000002337 -0.000002247 -0.000001184 42 1 -0.000000198 0.000001057 0.000000378 43 1 0.000002424 0.000004166 0.000001911 44 1 0.000004027 0.000002362 0.000001382 45 1 0.000003164 0.000000104 0.000000443 46 1 -0.000005067 0.000001765 0.000000070 47 1 -0.000005020 0.000005048 0.000001338 48 1 -0.000004257 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000050 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= 3.05D-11 DEPred=-1.61D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.95547428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85097 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 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0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000030 0.000004 NO Predicted change in Energy=-1.774342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103194 6.706986 2 9 0 -1.697886 11.030900 3.033329 3 9 0 2.321176 9.169576 -0.074204 4 8 0 1.177292 8.315272 4.492399 5 7 0 1.079645 11.286679 4.980743 6 7 0 2.365490 11.070304 5.325308 7 7 0 2.158496 13.025117 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577080 4.015056 12.028579 10 6 0 2.968297 12.140103 4.843919 11 6 0 0.977178 12.448415 4.315641 12 6 0 0.046930 10.313800 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262556 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170535 7.374853 8.072303 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820744 4.525183 11.313061 20 6 0 0.069091 6.385300 8.712484 21 6 0 -0.209409 6.270651 10.078578 22 6 0 0.686333 5.659757 10.934057 23 6 0 1.889811 5.153212 10.432551 24 6 0 2.181400 5.264913 9.070386 25 6 0 1.275730 5.875550 8.223221 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995039 28 6 0 1.317741 9.627880 0.693660 29 6 0 0.424143 10.533365 0.153404 30 6 0 -0.604208 11.000371 0.960201 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029007 12.289442 4.959971 33 1 0 0.037370 12.824354 3.947019 34 1 0 0.991751 7.853976 5.328303 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727364 7.232227 8.982032 37 1 0 -1.127646 6.672366 10.482492 38 1 0 0.464428 5.577806 11.987985 39 1 0 3.110732 4.872437 8.683986 40 1 0 1.494949 5.956799 7.169188 41 1 0 1.937652 8.464622 2.381723 42 1 0 0.534643 10.864801 -0.868129 43 1 0 -1.328725 11.713613 0.596348 44 1 0 -0.907540 10.831517 5.209496 45 1 0 0.199183 9.921041 6.243318 46 1 0 -0.412159 6.452168 3.721670 47 1 0 -2.178106 6.518182 3.627616 48 1 0 -1.197718 7.387444 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382633 3.401841 5.619254 3.012851 0.000000 6 N 6.202057 4.665377 5.724462 3.113800 1.348681 7 N 7.487705 4.498609 5.767310 4.819140 2.185702 8 N 2.551100 5.225477 7.390691 2.793617 4.523579 9 N 9.328367 12.568288 13.214528 9.002491 10.430038 10 C 7.364445 5.126581 5.781931 4.237994 2.077032 11 C 6.296993 3.287802 5.641619 4.141758 1.342568 12 C 3.966858 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752962 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243503 9.474285 4.990796 5.951790 18 C 2.538383 6.275038 8.760631 4.097416 5.467156 19 C 8.171580 11.458461 12.308118 7.974154 9.425896 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631979 10.857560 6.108094 7.267057 22 C 6.059614 9.846582 11.669334 6.984823 8.201152 23 C 6.749029 10.107783 11.256516 6.766957 8.246090 24 C 6.283989 9.205516 9.944318 5.592038 7.362113 25 C 4.971899 7.896519 8.988372 4.458808 6.311295 26 C 5.204129 2.363726 3.615442 2.349642 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740953 3.611719 2.347437 4.930927 4.929540 30 C 6.833869 2.344126 3.602732 4.781205 4.368305 31 C 5.531247 1.355772 4.055061 3.669369 3.334822 32 H 8.283953 6.171968 6.163861 4.913749 3.115238 33 H 6.208878 2.657521 5.894354 4.682807 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851439 37 H 4.410461 8.649394 11.383070 6.625186 7.512208 38 H 6.753028 10.705032 12.721821 8.011598 9.059314 39 H 7.106788 9.642583 9.787477 5.758533 7.679963 40 H 4.915186 7.283271 7.966889 3.581690 5.776625 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889339 43 H 7.269944 2.557587 4.499282 5.745264 5.020501 44 H 3.696819 2.323812 6.411251 3.345480 2.051439 45 H 3.624996 3.890333 6.706612 2.569224 2.057736 46 H 4.223775 4.805382 5.409630 2.567399 5.213755 47 H 3.538315 4.576944 6.401320 3.903342 5.931480 48 H 4.648430 3.724843 4.678734 3.271871 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688093 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863073 0.000000 11 C 2.201369 1.318663 5.760549 11.720514 2.082952 12 C 2.440317 3.587320 3.289153 9.910047 3.468047 13 C 3.198276 4.419700 2.953873 9.960630 4.224013 14 C 4.643561 5.818264 2.463259 10.008176 5.715087 15 C 5.691011 6.889052 3.133090 10.287459 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463580 8.097478 2.300814 7.744381 7.716066 18 C 5.740943 7.617439 1.376349 6.843735 7.045208 19 C 8.882514 11.095708 6.465057 1.159414 9.992926 20 C 6.220585 8.289062 2.455744 5.377781 7.515913 21 C 7.229131 9.254639 3.729608 4.819514 8.482331 22 C 7.971929 10.079878 4.867802 3.501348 9.181069 23 C 7.830848 10.036746 5.070826 2.586423 9.011802 24 C 6.911010 9.155693 4.228669 3.501567 8.108666 25 C 6.047392 8.245407 2.849237 4.820622 7.316358 26 C 3.621226 4.165704 4.409946 11.310339 4.258511 27 C 4.000629 4.543400 5.167418 11.524357 4.469931 28 C 4.962916 4.962430 6.510107 12.848689 5.124476 29 C 5.550290 5.068308 7.178618 13.908599 5.572724 30 C 5.279977 4.722850 6.658383 13.739971 5.398616 31 C 4.366317 4.258634 5.336317 12.503011 4.761814 32 H 2.094531 2.144697 6.883074 10.891966 1.077440 33 H 3.224363 2.147002 6.088904 12.467754 3.140536 34 H 3.497418 5.417423 1.961284 8.143398 4.744707 35 H 5.063377 5.866715 3.314892 10.914406 6.005885 36 H 7.351165 8.954547 3.340556 7.705689 8.582062 37 H 7.624985 9.511951 4.075903 5.620153 8.858126 38 H 8.841541 10.899573 5.825722 3.483165 10.018522 39 H 7.088699 9.347352 4.861796 3.484090 8.221032 40 H 5.505058 7.690728 2.492031 5.631990 6.768373 41 H 3.954405 4.918967 4.919418 10.749334 4.542444 42 H 6.461648 5.754128 8.247092 14.916451 6.338498 43 H 6.035241 5.191586 7.413516 14.629785 6.057075 44 H 3.283771 3.899714 3.763615 10.633713 4.107086 45 H 2.618479 4.195364 2.695688 8.930851 3.814518 46 H 5.622648 7.074758 2.924633 9.531961 6.711150 47 H 6.651935 7.841406 3.442852 10.486371 7.718216 48 H 5.879848 6.795544 4.132810 11.228165 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439276 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054193 4.644516 4.772229 3.903888 4.682932 18 C 6.703039 4.263520 4.238387 3.656513 4.326015 19 C 10.730341 8.835924 8.881151 8.881423 9.192131 20 C 7.544416 5.242677 5.249810 4.912714 5.438194 21 C 8.531365 6.310001 6.508873 6.131034 6.725130 22 C 9.485456 7.381141 7.567841 7.321310 7.829418 23 C 9.563967 7.548600 7.585016 7.508316 7.869328 24 C 8.698301 6.686730 6.541367 6.558238 6.809069 25 C 7.652508 5.486565 5.287176 5.200073 5.508872 26 C 3.289674 2.527683 1.516852 2.516192 3.004265 27 C 4.022771 3.635859 2.525834 3.555050 3.567979 28 C 4.603276 4.771020 3.793505 4.696190 4.572095 29 C 4.614920 5.106160 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406800 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118961 6.635838 7.563610 33 H 1.077243 2.824366 3.702418 4.709089 5.898183 34 H 4.704739 2.636487 1.919518 2.479502 3.009347 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918804 5.584715 5.821973 4.936892 5.688608 37 H 8.707644 6.489545 6.815499 6.306820 7.009121 38 H 10.311791 8.253933 8.534810 8.253649 8.805285 39 H 9.001662 7.130940 6.869966 7.025350 7.144867 40 H 7.109985 4.979819 4.552369 4.566400 4.737601 41 H 4.531353 3.894747 2.722406 3.780366 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037383 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175039 2.772093 2.157869 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530280 10.534339 7.363079 28 C 6.071576 8.466911 7.874890 11.877214 8.739279 29 C 6.522923 8.911650 8.507853 12.898832 9.517896 30 C 5.829170 8.135094 7.910537 12.682274 9.047105 31 C 4.500106 6.782037 6.560216 11.426409 7.714701 32 H 7.059237 8.501419 7.732763 10.104720 8.038731 33 H 5.474124 7.182609 7.017603 11.440367 8.010748 34 H 2.470340 4.214160 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847959 7.102640 6.268697 9.801420 6.920523 42 H 7.580116 9.971412 9.579861 13.921149 10.586350 43 H 6.474606 8.684664 8.601619 13.555056 9.808999 44 H 3.044607 4.662547 4.599590 9.535379 5.744004 45 H 2.631776 3.929863 3.455211 7.854308 4.314530 46 H 2.745160 4.782388 4.140480 8.473143 5.014409 47 H 2.699092 4.526498 4.395809 9.382249 5.560884 48 H 3.427878 5.713613 5.374976 10.150565 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706656 9.618989 9.369389 8.139043 7.046759 28 C 10.083643 11.000473 10.732936 9.484246 8.412850 29 C 10.820406 11.833987 11.694233 10.505098 9.356409 30 C 10.279636 11.387074 11.407665 10.316501 9.085671 31 C 8.923649 10.050475 10.126485 9.084961 7.825987 32 H 8.966056 9.529737 9.243975 8.345847 7.705022 33 H 8.978192 10.028524 10.214699 9.380346 8.252595 34 H 5.149254 6.027632 5.844141 4.703370 3.517864 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286432 9.087105 8.705375 7.418609 6.423748 42 H 11.894966 12.899887 12.734367 11.525824 10.396850 43 H 10.990513 12.148162 12.253518 11.212315 9.951651 44 H 6.707968 7.877698 8.206620 7.445475 6.197646 45 H 5.310509 6.356012 6.568112 5.796639 4.630872 46 H 6.362730 7.338469 7.212647 6.061756 4.842047 47 H 6.749218 7.894680 8.044764 7.085176 5.784595 48 H 7.780701 8.868334 8.852764 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138607 5.137611 5.712819 6.259548 6.255122 33 H 3.393938 4.307556 4.737208 4.448565 3.558035 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234993 8.256596 9.528859 9.938520 9.113533 37 H 8.326263 9.154264 10.513621 11.135772 10.472805 38 H 10.034505 10.646449 12.028842 12.830296 12.335243 39 H 8.101019 8.172767 9.469655 10.584644 10.536091 40 H 5.845609 6.097645 7.445852 8.444691 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360046 3.611734 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717551 0.000000 33 H 2.932059 4.152755 0.000000 34 H 4.416203 5.388317 5.246279 0.000000 35 H 2.804265 7.004576 4.399250 3.488746 0.000000 36 H 7.763671 9.348848 8.016670 5.250536 5.199776 37 H 9.098730 9.414927 9.050781 5.696816 6.828833 38 H 10.984096 10.351100 10.832912 7.057647 8.936629 39 H 9.377309 8.350059 9.752815 4.963896 8.038060 40 H 7.067235 7.169690 7.724650 2.690975 5.585012 41 H 3.358322 5.064621 5.006844 3.154354 4.414025 42 H 3.376736 6.943122 5.222334 6.904331 5.947166 43 H 2.129381 6.933836 3.785096 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533719 2.451191 45 H 4.130997 4.682292 3.705185 2.395449 3.255570 46 H 4.353284 7.438490 6.391996 2.552900 3.054031 47 H 4.500953 8.579678 6.691648 3.837274 2.508571 48 H 3.199575 7.595246 5.774956 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844812 10.138263 7.348362 5.422636 42 H 10.993724 12.213776 13.900968 11.566657 9.466211 43 H 9.610344 11.099119 13.062653 11.485658 9.182389 44 H 5.522561 6.719484 8.685142 7.983058 5.777129 45 H 4.826485 5.503177 7.206611 6.318416 4.272173 46 H 5.800007 6.802141 8.358521 6.287360 3.970874 47 H 5.429670 6.936611 8.818337 7.499810 5.133149 48 H 6.718201 8.072401 9.857020 7.990541 5.625147 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715572 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436926 6.187934 4.651637 4.331920 47 H 4.720206 6.816438 6.074746 4.766712 4.906410 48 H 3.315796 5.104009 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498332163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099811105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000016 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3053 760. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000123 0.000005710 0.000002222 2 9 0.000002926 0.000004250 0.000002031 3 9 -0.000002771 -0.000002428 -0.000001254 4 8 -0.000001037 -0.000001355 -0.000000651 5 7 0.000004434 -0.000001488 0.000000454 6 7 0.000004470 -0.000003708 -0.000001095 7 7 0.000007700 -0.000003004 -0.000000166 8 7 -0.000001424 0.000001238 0.000000340 9 7 -0.000003575 -0.000007501 -0.000003296 10 6 0.000006236 -0.000004453 -0.000001126 11 6 0.000006664 -0.000001188 0.000000180 12 6 0.000003184 0.000000732 0.000000656 13 6 0.000000228 0.000000881 0.000000373 14 6 -0.000001096 0.000003197 0.000001061 15 6 -0.000004070 0.000003347 0.000000776 16 6 -0.000000998 0.000003220 0.000001094 17 6 -0.000000165 0.000004052 0.000001556 18 6 -0.000001160 0.000001691 0.000000550 19 6 -0.000003319 -0.000005879 -0.000002708 20 6 -0.000001649 -0.000000220 -0.000000318 21 6 -0.000000837 -0.000000042 -0.000000102 22 6 -0.000001392 -0.000001866 -0.000000861 23 6 -0.000002670 -0.000003987 -0.000001837 24 6 -0.000003453 -0.000004227 -0.000002082 25 6 -0.000002933 -0.000002359 -0.000001272 26 6 0.000000053 0.000000891 0.000000333 27 6 -0.000001328 -0.000000846 -0.000000447 28 6 -0.000001341 -0.000000703 -0.000000604 29 6 -0.000000102 0.000001013 0.000000446 30 6 0.000001364 0.000002708 0.000001302 31 6 0.000001533 0.000002579 0.000001146 32 1 0.000006547 -0.000006728 -0.000001777 33 1 0.000006833 0.000000906 0.000001143 34 1 -0.000001332 -0.000001197 -0.000000631 35 1 -0.000000097 0.000004771 0.000001824 36 1 0.000000134 0.000004865 0.000001880 37 1 0.000000163 0.000001588 0.000000626 38 1 -0.000000775 -0.000001699 -0.000000781 39 1 -0.000004443 -0.000005869 -0.000002803 40 1 -0.000003532 -0.000002539 -0.000001404 41 1 -0.000002274 -0.000002300 -0.000001129 42 1 -0.000000182 0.000001043 0.000000388 43 1 0.000002425 0.000004166 0.000001895 44 1 0.000004151 0.000002344 0.000001429 45 1 0.000003119 0.000000043 0.000000375 46 1 -0.000005073 0.000001777 0.000000066 47 1 -0.000005010 0.000005064 0.000001350 48 1 -0.000004252 0.000003510 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007700 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000053 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= -7.28D-11 DEPred=-1.77D-11 R= 4.10D+00 Trust test= 4.10D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.37174231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-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 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.980507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706998 2 9 0 -1.697905 11.030887 3.033307 3 9 0 2.321188 9.169573 -0.074193 4 8 0 1.177294 8.315300 4.492414 5 7 0 1.079629 11.286694 4.980751 6 7 0 2.365461 11.070333 5.325375 7 7 0 2.158509 13.025113 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577080 4.015017 12.028552 10 6 0 2.968285 12.140120 4.843982 11 6 0 0.977188 12.448409 4.315609 12 6 0 0.046907 10.313820 5.240871 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262540 7.089612 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170523 7.374878 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820744 4.525153 11.313040 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209388 6.270674 10.078580 22 6 0 0.686353 5.659770 10.934054 23 6 0 1.889813 5.153193 10.432536 24 6 0 2.181386 5.264873 9.070366 25 6 0 1.275717 5.875520 8.223207 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221352 9.171552 1.995046 28 6 0 1.317745 9.627874 0.693663 29 6 0 0.424140 10.533345 0.153396 30 6 0 -0.604219 11.000348 0.960184 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028990 12.289467 4.960076 33 1 0 0.037394 12.824334 3.946935 34 1 0 0.991750 7.853999 5.328314 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727348 7.232260 8.982047 37 1 0 -1.127610 6.672414 10.482503 38 1 0 0.464460 5.577834 11.987986 39 1 0 3.110704 4.872373 8.683958 40 1 0 1.494923 5.956754 7.169170 41 1 0 1.937661 8.464638 2.381740 42 1 0 0.534641 10.864772 -0.868141 43 1 0 -1.328741 11.713579 0.596321 44 1 0 -0.907561 10.831538 5.209471 45 1 0 0.199142 9.921067 6.243318 46 1 0 -0.412137 6.452176 3.721681 47 1 0 -2.178084 6.518170 3.627625 48 1 0 -1.197704 7.387437 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382609 3.401863 5.619264 3.012838 0.000000 6 N 6.202013 4.665412 5.724525 3.113803 1.348681 7 N 7.487690 4.498646 5.767303 4.819112 2.185703 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214505 9.002488 10.430055 10 C 7.364410 5.126624 5.781983 4.237983 2.077032 11 C 6.296988 3.287824 5.641583 4.141725 1.342568 12 C 3.966836 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301197 17 C 1.711866 6.243505 9.474279 4.990787 5.951769 18 C 2.538383 6.275045 8.760622 4.097410 5.467150 19 C 8.171579 11.458479 12.308098 7.974151 9.425911 20 C 3.975438 7.546971 9.488400 4.770951 6.242647 21 C 4.688189 8.631986 10.857543 6.108080 7.267041 22 C 6.059615 9.846592 11.669314 6.984811 8.201144 23 C 6.749029 10.107799 11.256498 6.766954 8.246102 24 C 6.283988 9.205535 9.944304 5.592043 7.362143 25 C 4.971898 7.896537 8.988361 4.458815 6.311321 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602989 29 C 7.740951 3.611719 2.347437 4.930927 4.929560 30 C 6.833865 2.344125 3.602732 4.781205 4.368329 31 C 5.531242 1.355772 4.055061 3.669369 3.334843 32 H 8.283909 6.172017 6.163943 4.913743 3.115238 33 H 6.208892 2.657523 5.894274 4.682766 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359799 6.090116 3.348670 4.011347 36 H 2.442361 7.132799 10.547814 6.047810 6.851415 37 H 4.410464 8.649395 11.383050 6.625166 7.512175 38 H 6.753030 10.705040 12.721799 8.011582 9.059297 39 H 7.106786 9.642607 9.787465 5.758547 7.680008 40 H 4.915182 7.283292 7.966883 3.581711 5.776670 41 H 6.501268 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889360 43 H 7.269941 2.557587 4.499282 5.745263 5.020528 44 H 3.696813 2.323805 6.411244 3.345481 2.051440 45 H 3.624954 3.890328 6.706621 2.569228 2.057734 46 H 4.223790 4.805377 5.409618 2.567402 5.213750 47 H 3.538337 4.576942 6.401315 3.903345 5.931481 48 H 4.648442 3.724837 4.678730 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807043 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152125 10.863056 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289169 9.910078 3.468047 13 C 3.198291 4.419693 2.953877 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133078 10.287434 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463529 8.097462 2.300814 7.744381 7.716023 18 C 5.740909 7.617431 1.376349 6.843735 7.045178 19 C 8.882499 11.095712 6.465056 1.159414 9.992908 20 C 6.220555 8.289057 2.455743 5.377781 7.515886 21 C 7.229075 9.254618 3.729607 4.819514 8.482277 22 C 7.971880 10.079861 4.867800 3.501349 9.181020 23 C 7.830829 10.036748 5.070825 2.586423 9.011781 24 C 6.911020 9.155712 4.228668 3.501567 8.108671 25 C 6.047400 8.245424 2.849236 4.820622 7.316363 26 C 3.621269 4.165707 4.409947 11.310340 4.258545 27 C 4.000681 4.543391 5.167413 11.524346 4.469968 28 C 4.962978 4.962432 6.510102 12.848676 5.124531 29 C 5.550356 5.068330 7.178615 13.908594 5.572791 30 C 5.280037 4.722885 6.658384 13.739974 5.398681 31 C 4.366366 4.258661 5.336320 12.503019 4.761865 32 H 2.094531 2.144697 6.883056 10.891928 1.077440 33 H 3.224362 2.147002 6.088922 12.467797 3.140536 34 H 3.497413 5.417403 1.961282 8.143396 4.744693 35 H 5.063387 5.866729 3.314893 10.914407 6.005899 36 H 7.351105 8.954527 3.340556 7.705690 8.582011 37 H 7.624907 9.511914 4.075901 5.620154 8.858053 38 H 8.841477 10.899546 5.825720 3.483166 10.018459 39 H 7.088735 9.347386 4.861795 3.484089 8.221061 40 H 5.505098 7.690762 2.492031 5.631990 6.768406 41 H 3.954446 4.918943 4.919411 10.749317 4.542465 42 H 6.461718 5.754154 8.247089 14.916443 6.338571 43 H 6.035300 5.191633 7.413519 14.629793 6.057144 44 H 3.283768 3.899720 3.763645 10.633759 4.107086 45 H 2.618466 4.195366 2.695703 8.930892 3.814510 46 H 5.622656 7.074743 2.924620 9.531931 6.711149 47 H 6.651943 7.841407 3.442836 10.486337 7.718223 48 H 5.879875 6.795544 4.132801 11.228141 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644506 4.772223 3.903889 4.682938 18 C 6.703046 4.263526 4.238386 3.656512 4.326009 19 C 10.730365 8.835953 8.881157 8.881419 9.192108 20 C 7.544428 5.242693 5.249812 4.912712 5.438182 21 C 8.531367 6.310004 6.508867 6.131032 6.725123 22 C 9.485464 7.381151 7.567838 7.321307 7.829407 23 C 9.563988 7.548626 7.585021 7.508312 7.869308 24 C 8.698333 6.686770 6.541379 6.558234 6.809042 25 C 7.652536 5.486602 5.287189 5.200070 5.508847 26 C 3.289655 2.527684 1.516853 2.516191 3.004262 27 C 4.022738 3.635860 2.525835 3.555049 3.567976 28 C 4.603248 4.771023 3.793505 4.696189 4.572089 29 C 4.614905 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454101 5.118973 6.635845 7.563624 33 H 1.077243 2.824365 3.702391 4.709082 5.898161 34 H 4.704720 2.636493 1.919519 2.479500 3.009343 35 H 4.634417 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584702 5.821966 4.936893 5.688616 37 H 8.707633 6.489532 6.815487 6.306818 7.009122 38 H 10.311792 8.253936 8.534804 8.253647 8.805277 39 H 9.001705 7.130991 6.869985 7.025346 7.144834 40 H 7.110025 4.979871 4.552391 4.566396 4.737568 41 H 4.531312 3.894747 2.722406 3.780364 3.654289 42 H 5.438291 6.153166 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213115 46 H 6.183671 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739271 29 C 6.522921 8.911647 8.507850 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059221 8.501363 7.732721 10.104681 8.038687 33 H 5.474135 7.182633 7.017627 11.440408 8.010779 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971409 9.579857 13.921142 10.586346 43 H 6.474605 8.684664 8.601622 13.555064 9.809004 44 H 3.044622 4.662557 4.599615 9.535424 5.744037 45 H 2.631764 3.929838 3.455211 7.854347 4.314548 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699091 4.526507 4.395801 9.382218 5.560866 48 H 3.427878 5.713618 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618976 9.369380 8.139039 7.046756 28 C 10.083631 11.000460 10.732925 9.484240 8.412845 29 C 10.820398 11.833980 11.694228 10.505097 9.356408 30 C 10.279634 11.387073 11.407668 10.316507 9.085677 31 C 8.923648 10.050476 10.126491 9.084972 7.825997 32 H 8.965980 9.529665 9.243933 8.345839 7.705014 33 H 8.978220 10.028556 10.214738 9.380388 8.252633 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705359 7.418599 6.423740 42 H 11.894958 12.899878 12.734360 11.525821 10.396847 43 H 10.990514 12.148165 12.253525 11.212325 9.951660 44 H 6.707992 7.877728 8.206663 7.445526 6.197695 45 H 5.310509 6.356024 6.568146 5.796692 4.630921 46 H 6.362721 7.338454 7.212621 6.061722 4.842016 47 H 6.749211 7.894666 8.044735 7.085136 5.784559 48 H 7.780694 8.868323 8.852745 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138652 5.137667 5.712898 6.259639 6.255205 33 H 3.393887 4.307487 4.737134 4.448499 3.557987 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256589 9.528854 9.938517 9.113531 37 H 8.326252 9.154247 10.513605 11.135761 10.472799 38 H 10.034497 10.646433 12.028826 12.830286 12.335240 39 H 8.101030 8.172768 9.469652 10.584646 10.536101 40 H 5.845622 6.097650 7.445852 8.444694 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360041 3.611726 4.716614 5.485249 5.324344 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717613 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416203 5.388303 5.246259 0.000000 35 H 2.804265 7.004592 4.399255 3.488744 0.000000 36 H 7.763669 9.348780 8.016697 5.250525 5.199778 37 H 9.098725 9.414829 9.050801 5.696797 6.828834 38 H 10.984095 10.351009 10.832942 7.057633 8.936631 39 H 9.377324 8.350079 9.752861 4.963910 8.038060 40 H 7.067249 7.169717 7.724690 2.690999 5.585011 41 H 3.358322 5.064661 5.006775 3.154351 4.414025 42 H 3.376736 6.943222 5.222269 6.904329 5.947166 43 H 2.129381 6.933923 3.785065 6.532442 4.530475 44 H 2.971960 5.153377 2.541293 3.533730 2.451194 45 H 4.130997 4.682281 3.705197 2.395461 3.255556 46 H 4.353276 7.438494 6.391965 2.552895 3.054031 47 H 4.500949 8.579689 6.691637 3.837268 2.508573 48 H 3.199567 7.595277 5.774922 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844790 10.138240 7.348357 5.422637 42 H 10.993721 12.213765 13.900958 11.566656 9.466211 43 H 9.610344 11.099117 13.062655 11.485671 9.182400 44 H 5.522568 6.719494 8.685166 7.983117 5.777186 45 H 4.826455 5.503155 7.206614 6.318483 4.272240 46 H 5.800015 6.802141 8.358510 6.287319 3.970832 47 H 5.429682 6.936616 8.818328 7.499762 5.133100 48 H 6.718208 8.072401 9.857012 7.990510 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478327 7.181642 6.118504 1.767085 0.000000 46 H 3.371498 6.436914 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766719 4.906400 48 H 3.315799 5.104000 4.705285 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494878447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096357505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000018 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3371. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000101 0.000005699 0.000002209 2 9 0.000002879 0.000004357 0.000001994 3 9 -0.000002740 -0.000002432 -0.000001295 4 8 -0.000001121 -0.000001325 -0.000000641 5 7 0.000005115 -0.000001040 -0.000000294 6 7 0.000004758 -0.000003743 -0.000000656 7 7 0.000007145 -0.000003181 -0.000000423 8 7 -0.000001508 0.000001300 0.000000289 9 7 -0.000003722 -0.000007430 -0.000003361 10 6 0.000006253 -0.000005020 -0.000001004 11 6 0.000006201 -0.000000661 0.000000678 12 6 0.000003118 0.000000421 0.000000557 13 6 0.000000293 0.000000666 0.000000282 14 6 -0.000001182 0.000003169 0.000001125 15 6 -0.000004048 0.000003446 0.000000864 16 6 -0.000000800 0.000003129 0.000001142 17 6 -0.000000354 0.000004033 0.000001502 18 6 -0.000001029 0.000001745 0.000000508 19 6 -0.000003088 -0.000005951 -0.000002622 20 6 -0.000001614 -0.000000257 -0.000000260 21 6 -0.000000899 -0.000000020 -0.000000138 22 6 -0.000001388 -0.000001888 -0.000000927 23 6 -0.000002699 -0.000003990 -0.000001903 24 6 -0.000003439 -0.000004220 -0.000002025 25 6 -0.000002913 -0.000002360 -0.000001259 26 6 0.000000258 0.000000824 0.000000363 27 6 -0.000001222 -0.000000878 -0.000000529 28 6 -0.000001384 -0.000000795 -0.000000292 29 6 -0.000000044 0.000001041 0.000000324 30 6 0.000001368 0.000002783 0.000001148 31 6 0.000001357 0.000002675 0.000001237 32 1 0.000006663 -0.000006704 -0.000001809 33 1 0.000006907 0.000000870 0.000001213 34 1 -0.000001329 -0.000001173 -0.000000608 35 1 -0.000000141 0.000004774 0.000001833 36 1 0.000000120 0.000004875 0.000001913 37 1 0.000000164 0.000001563 0.000000632 38 1 -0.000000795 -0.000001712 -0.000000723 39 1 -0.000004451 -0.000005842 -0.000002798 40 1 -0.000003516 -0.000002517 -0.000001404 41 1 -0.000002342 -0.000002242 -0.000001189 42 1 -0.000000198 0.000001058 0.000000376 43 1 0.000002424 0.000004166 0.000001912 44 1 0.000004020 0.000002359 0.000001378 45 1 0.000003167 0.000000108 0.000000447 46 1 -0.000005067 0.000001764 0.000000070 47 1 -0.000005020 0.000005046 0.000001337 48 1 -0.000004257 0.000003509 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002803 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 0.000000056 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= 9.32D-11 DEPred=-1.98D-11 R=-4.71D+00 Trust test=-4.71D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.87494313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000034 0.000004 NO Predicted change in Energy=-2.223479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103192 6.706985 2 9 0 -1.697885 11.030901 3.033331 3 9 0 2.321176 9.169577 -0.074205 4 8 0 1.177292 8.315270 4.492398 5 7 0 1.079645 11.286678 4.980742 6 7 0 2.365491 11.070302 5.325304 7 7 0 2.158495 13.025118 4.211844 8 7 0 -0.480523 7.326303 6.511776 9 7 0 3.577080 4.015059 12.028581 10 6 0 2.968297 12.140102 4.843915 11 6 0 0.977176 12.448415 4.315644 12 6 0 0.046931 10.313798 5.240877 13 6 0 0.063482 9.133600 4.239530 14 6 0 -1.258147 8.319283 4.395899 15 6 0 -1.262557 7.089614 3.487102 16 6 0 -1.427920 7.895396 5.824340 17 6 0 -2.170536 7.374851 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820743 4.525185 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209410 6.270651 10.078578 22 6 0 0.686332 5.659758 10.934057 23 6 0 1.889811 5.153213 10.432552 24 6 0 2.181400 5.264914 9.070387 25 6 0 1.275730 5.875550 8.223222 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221349 9.171546 1.995038 28 6 0 1.317741 9.627881 0.693659 29 6 0 0.424143 10.533367 0.153405 30 6 0 -0.604207 11.000373 0.960202 31 6 0 -0.697874 10.542428 2.259063 32 1 0 4.029008 12.289441 4.959965 33 1 0 0.037367 12.824355 3.947025 34 1 0 0.991751 7.853974 5.328302 35 1 0 -2.085136 8.975124 4.125333 36 1 0 -2.727365 7.232225 8.982031 37 1 0 -1.127647 6.672366 10.482492 38 1 0 0.464427 5.577807 11.987985 39 1 0 3.110732 4.872439 8.683987 40 1 0 1.494950 5.956799 7.169189 41 1 0 1.937652 8.464621 2.381722 42 1 0 0.534644 10.864804 -0.868128 43 1 0 -1.328724 11.713615 0.596350 44 1 0 -0.907539 10.831515 5.209498 45 1 0 0.199186 9.921039 6.243318 46 1 0 -0.412161 6.452167 3.721669 47 1 0 -2.178107 6.518182 3.627615 48 1 0 -1.197718 7.387444 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382634 3.401839 5.619253 3.012852 0.000000 6 N 6.202059 4.665375 5.724457 3.113800 1.348681 7 N 7.487705 4.498606 5.767311 4.819142 2.185702 8 N 2.551100 5.225476 7.390691 2.793617 4.523578 9 N 9.328367 12.568286 13.214529 9.002492 10.430036 10 C 7.364447 5.126578 5.781928 4.237995 2.077032 11 C 6.296993 3.287800 5.641621 4.141760 1.342568 12 C 3.966858 2.903770 5.893346 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789334 2.437354 3.822663 15 C 3.752962 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206424 7.104371 2.955926 4.301202 17 C 1.711866 6.243503 9.474286 4.990797 5.951790 18 C 2.538383 6.275037 8.760631 4.097417 5.467156 19 C 8.171580 11.458460 12.308119 7.974154 9.425895 20 C 3.975438 7.546959 9.488414 4.770956 6.242646 21 C 4.688188 8.631978 10.857561 6.108094 7.267057 22 C 6.059614 9.846580 11.669335 6.984823 8.201151 23 C 6.749029 10.107781 11.256518 6.766957 8.246089 24 C 6.283989 9.205515 9.944319 5.592038 7.362112 25 C 4.971899 7.896518 8.988374 4.458808 6.311294 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740953 3.611719 2.347437 4.930927 4.929538 30 C 6.833869 2.344126 3.602732 4.781205 4.368303 31 C 5.531247 1.355772 4.055061 3.669369 3.334820 32 H 8.283955 6.171965 6.163855 4.913750 3.115238 33 H 6.208876 2.657521 5.894359 4.682810 2.125880 34 H 4.138698 4.753304 5.717103 0.972602 3.451374 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132798 10.547820 6.047821 6.851440 37 H 4.410461 8.649393 11.383070 6.625187 7.512207 38 H 6.753028 10.705030 12.721823 8.011599 9.059314 39 H 7.106788 9.642582 9.787478 5.758533 7.679961 40 H 4.915186 7.283270 7.966891 3.581690 5.776624 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970625 5.889337 43 H 7.269944 2.557587 4.499282 5.745264 5.020499 44 H 3.696819 2.323813 6.411252 3.345480 2.051439 45 H 3.624998 3.890333 6.706612 2.569223 2.057736 46 H 4.223774 4.805382 5.409631 2.567399 5.213756 47 H 3.538314 4.576944 6.401321 3.903342 5.931480 48 H 4.648429 3.724844 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807055 12.012282 7.606813 0.000000 10 C 1.318932 1.355930 6.152137 10.863074 0.000000 11 C 2.201369 1.318663 5.760549 11.720512 2.082952 12 C 2.440317 3.587320 3.289152 9.910045 3.468047 13 C 3.198275 4.419700 2.953873 9.960630 4.224013 14 C 4.643561 5.818264 2.463259 10.008177 5.715086 15 C 5.691010 6.889053 3.133090 10.287461 6.726701 16 C 4.971825 6.463479 1.301537 8.865644 6.189144 17 C 6.463583 8.097478 2.300814 7.744381 7.716068 18 C 5.740945 7.617439 1.376349 6.843735 7.045209 19 C 8.882515 11.095708 6.465057 1.159414 9.992928 20 C 6.220587 8.289062 2.455744 5.377781 7.515915 21 C 7.229134 9.254639 3.729608 4.819514 8.482333 22 C 7.971931 10.079877 4.867802 3.501348 9.181071 23 C 7.830849 10.036746 5.070826 2.586423 9.011804 24 C 6.911010 9.155693 4.228669 3.501567 8.108667 25 C 6.047393 8.245407 2.849237 4.820622 7.316359 26 C 3.621223 4.165704 4.409946 11.310339 4.258509 27 C 4.000625 4.543401 5.167418 11.524357 4.469928 28 C 4.962911 4.962430 6.510107 12.848690 5.124472 29 C 5.550285 5.068306 7.178618 13.908600 5.572720 30 C 5.279972 4.722848 6.658383 13.739970 5.398611 31 C 4.366313 4.258632 5.336317 12.503011 4.761811 32 H 2.094531 2.144697 6.883076 10.891969 1.077440 33 H 3.224363 2.147002 6.088903 12.467751 3.140536 34 H 3.497418 5.417425 1.961285 8.143398 4.744709 35 H 5.063377 5.866714 3.314892 10.914406 6.005884 36 H 7.351168 8.954547 3.340556 7.705689 8.582065 37 H 7.624988 9.511950 4.075903 5.620153 8.858129 38 H 8.841543 10.899572 5.825722 3.483165 10.018525 39 H 7.088699 9.347352 4.861796 3.484090 8.221033 40 H 5.505058 7.690728 2.492032 5.631990 6.768374 41 H 3.954402 4.918968 4.919419 10.749336 4.542443 42 H 6.461643 5.754126 8.247093 14.916452 6.338493 43 H 6.035236 5.191583 7.413516 14.629784 6.057070 44 H 3.283772 3.899714 3.763613 10.633709 4.107086 45 H 2.618480 4.195364 2.695688 8.930848 3.814518 46 H 5.622647 7.074759 2.924634 9.531963 6.711150 47 H 6.651934 7.841406 3.442853 10.486374 7.718215 48 H 5.879846 6.795544 4.132811 11.228166 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365691 2.892107 2.503808 1.499649 2.477763 17 C 7.054192 4.644517 4.772229 3.903888 4.682932 18 C 6.703038 4.263519 4.238387 3.656513 4.326015 19 C 10.730339 8.835921 8.881150 8.881423 9.192133 20 C 7.544415 5.242675 5.249809 4.912714 5.438195 21 C 8.531363 6.309999 6.508872 6.131034 6.725130 22 C 9.485455 7.381139 7.567840 7.321310 7.829419 23 C 9.563965 7.548597 7.585016 7.508316 7.869329 24 C 8.698300 6.686728 6.541367 6.558238 6.809071 25 C 7.652507 5.486563 5.287176 5.200073 5.508873 26 C 3.289676 2.527683 1.516852 2.516192 3.004265 27 C 4.022773 3.635859 2.525834 3.555051 3.567980 28 C 4.603278 4.771020 3.793505 4.696191 4.572095 29 C 4.614921 5.106160 4.334264 5.072575 5.081134 30 C 3.982034 4.384010 3.832055 4.406801 4.702412 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704740 2.636486 1.919518 2.479502 3.009347 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918803 5.584715 5.821973 4.936892 5.688607 37 H 8.707643 6.489544 6.815499 6.306820 7.009121 38 H 10.311789 8.253932 8.534810 8.253649 8.805286 39 H 9.001661 7.130938 6.869966 7.025350 7.144869 40 H 7.109985 4.979817 4.552369 4.566400 4.737603 41 H 4.531356 3.894746 2.722407 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037384 43 H 4.437370 5.042177 4.676268 5.095394 5.453642 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272434 1.087350 2.157230 2.846472 4.213121 46 H 6.183693 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714138 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938355 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187915 6.530281 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877215 8.739280 29 C 6.522923 8.911650 8.507853 12.898833 9.517896 30 C 5.829170 8.135094 7.910537 12.682273 9.047105 31 C 4.500106 6.782037 6.560216 11.426408 7.714700 32 H 7.059239 8.501422 7.732766 10.104723 8.038734 33 H 5.474123 7.182607 7.017600 11.440363 8.010746 34 H 2.470340 4.214161 3.203513 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934297 37 H 4.825386 2.718477 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157534 5.876055 4.619404 2.667717 3.397226 40 H 3.756321 4.032650 2.677034 4.580277 2.144399 41 H 4.847960 7.102641 6.268698 9.801421 6.920524 42 H 7.580117 9.971412 9.579861 13.921150 10.586351 43 H 6.474605 8.684663 8.601619 13.555055 9.808999 44 H 3.044606 4.662546 4.599588 9.535375 5.744001 45 H 2.631777 3.929864 3.455210 7.854305 4.314529 46 H 2.745160 4.782388 4.140480 8.473145 5.014410 47 H 2.699092 4.526498 4.395809 9.382252 5.560885 48 H 3.427878 5.713613 5.374976 10.150566 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053874 8.999571 7.885035 6.674437 27 C 8.706657 9.618989 9.369390 8.139043 7.046759 28 C 10.083644 11.000474 10.732937 9.484247 8.412851 29 C 10.820406 11.833988 11.694233 10.505099 9.356409 30 C 10.279635 11.387073 11.407664 10.316501 9.085671 31 C 8.923648 10.050474 10.126484 9.084961 7.825986 32 H 8.966059 9.529741 9.243978 8.345850 7.705024 33 H 8.978189 10.028521 10.214696 9.380344 8.252593 34 H 5.149254 6.027633 5.844141 4.703370 3.517864 35 H 6.802473 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087106 8.705376 7.418610 6.423749 42 H 11.894966 12.899887 12.734367 11.525825 10.396850 43 H 10.990512 12.148161 12.253518 11.212315 9.951651 44 H 6.707965 7.877695 8.206617 7.445471 6.197643 45 H 5.310508 6.356010 6.568109 5.796636 4.630869 46 H 6.362731 7.338470 7.212648 6.061758 4.842049 47 H 6.749219 7.894682 8.044766 7.085178 5.784597 48 H 7.780701 8.868335 8.852765 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138604 5.137608 5.712813 6.259542 6.255117 33 H 3.393942 4.307561 4.737213 4.448570 3.558039 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234994 8.256596 9.528859 9.938520 9.113533 37 H 8.326263 9.154264 10.513621 11.135772 10.472804 38 H 10.034504 10.646450 12.028842 12.830296 12.335242 39 H 8.101019 8.172768 9.469656 10.584645 10.536091 40 H 5.845610 6.097646 7.445853 8.444692 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237017 4.263454 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611735 4.716626 5.485262 5.324355 47 H 3.995953 4.611068 5.522615 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717547 0.000000 33 H 2.932062 4.152755 0.000000 34 H 4.416203 5.388318 5.246281 0.000000 35 H 2.804265 7.004575 4.399249 3.488746 0.000000 36 H 7.763671 9.348852 8.016667 5.250537 5.199776 37 H 9.098729 9.414931 9.050777 5.696816 6.828832 38 H 10.984095 10.351104 10.832908 7.057648 8.936629 39 H 9.377309 8.350060 9.752813 4.963896 8.038060 40 H 7.067235 7.169692 7.724650 2.690975 5.585012 41 H 3.358322 5.064618 5.006849 3.154355 4.414025 42 H 3.376736 6.943115 5.222339 6.904331 5.947166 43 H 2.129381 6.933830 3.785098 6.532442 4.530476 44 H 2.971969 5.153378 2.541279 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255571 46 H 4.353285 7.438489 6.391998 2.552901 3.054031 47 H 4.500953 8.579677 6.691649 3.837275 2.508571 48 H 3.199575 7.595244 5.774958 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844813 10.138264 7.348363 5.422637 42 H 10.993724 12.213776 13.900968 11.566658 9.466211 43 H 9.610343 11.099118 13.062652 11.485658 9.182389 44 H 5.522559 6.719482 8.685139 7.983055 5.777126 45 H 4.826486 5.503177 7.206610 6.318413 4.272170 46 H 5.800006 6.802142 8.358523 6.287362 3.970876 47 H 5.429670 6.936612 8.818338 7.499813 5.133151 48 H 6.718201 8.072401 9.857021 7.990543 5.625148 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436928 6.187935 4.651636 4.331920 47 H 4.720206 6.816439 6.074746 4.766711 4.906410 48 H 3.315796 5.104010 4.705297 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498710977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100189910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000020 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2902 2702. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000125 0.000005709 0.000002226 2 9 0.000002926 0.000004243 0.000002035 3 9 -0.000002775 -0.000002427 -0.000001249 4 8 -0.000001025 -0.000001358 -0.000000659 5 7 0.000004396 -0.000001513 0.000000488 6 7 0.000004453 -0.000003699 -0.000001106 7 7 0.000007734 -0.000002998 -0.000000153 8 7 -0.000001414 0.000001244 0.000000336 9 7 -0.000003567 -0.000007506 -0.000003293 10 6 0.000006239 -0.000004423 -0.000001140 11 6 0.000006682 -0.000001219 0.000000154 12 6 0.000003191 0.000000753 0.000000660 13 6 0.000000212 0.000000888 0.000000384 14 6 -0.000001089 0.000003198 0.000001053 15 6 -0.000004071 0.000003341 0.000000769 16 6 -0.000001004 0.000003227 0.000001091 17 6 -0.000000161 0.000004059 0.000001562 18 6 -0.000001171 0.000001683 0.000000550 19 6 -0.000003331 -0.000005873 -0.000002713 20 6 -0.000001647 -0.000000222 -0.000000322 21 6 -0.000000836 -0.000000042 -0.000000099 22 6 -0.000001392 -0.000001867 -0.000000855 23 6 -0.000002665 -0.000003989 -0.000001833 24 6 -0.000003451 -0.000004227 -0.000002084 25 6 -0.000002937 -0.000002356 -0.000001273 26 6 0.000000045 0.000000887 0.000000338 27 6 -0.000001333 -0.000000843 -0.000000444 28 6 -0.000001337 -0.000000696 -0.000000627 29 6 -0.000000103 0.000001007 0.000000455 30 6 0.000001363 0.000002706 0.000001307 31 6 0.000001542 0.000002577 0.000001141 32 1 0.000006541 -0.000006730 -0.000001773 33 1 0.000006829 0.000000911 0.000001139 34 1 -0.000001337 -0.000001197 -0.000000632 35 1 -0.000000093 0.000004770 0.000001824 36 1 0.000000135 0.000004864 0.000001877 37 1 0.000000163 0.000001587 0.000000625 38 1 -0.000000774 -0.000001699 -0.000000785 39 1 -0.000004443 -0.000005870 -0.000002803 40 1 -0.000003533 -0.000002540 -0.000001404 41 1 -0.000002268 -0.000002305 -0.000001124 42 1 -0.000000181 0.000001042 0.000000390 43 1 0.000002425 0.000004166 0.000001894 44 1 0.000004159 0.000002346 0.000001434 45 1 0.000003115 0.000000039 0.000000371 46 1 -0.000005073 0.000001777 0.000000066 47 1 -0.000005010 0.000005066 0.000001351 48 1 -0.000004252 0.000003510 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007734 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000059 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= -3.05D-11 DEPred=-2.22D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.50037847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93426 0.00000 0.00000 0.00002 0.00002 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00004 -0.00004 -1.34738 D15 2.79725 -0.00000 0.00000 -0.00004 -0.00004 2.79721 D16 0.75028 -0.00000 0.00000 -0.00004 -0.00004 0.75024 D17 1.70803 -0.00000 0.00000 -0.00004 -0.00004 1.70799 D18 -0.43056 -0.00000 0.00000 -0.00004 -0.00004 -0.43061 D19 -2.47753 -0.00000 0.00000 -0.00004 -0.00004 -2.47758 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000036 0.000004 NO Predicted change in Energy=-2.528813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103222 6.706999 2 9 0 -1.697906 11.030886 3.033306 3 9 0 2.321188 9.169572 -0.074192 4 8 0 1.177294 8.315303 4.492415 5 7 0 1.079629 11.286695 4.980751 6 7 0 2.365459 11.070335 5.325381 7 7 0 2.158511 13.025112 4.211846 8 7 0 -0.480522 7.326304 6.511775 9 7 0 3.577080 4.015014 12.028550 10 6 0 2.968285 12.140121 4.843987 11 6 0 0.977190 12.448408 4.315606 12 6 0 0.046905 10.313822 5.240871 13 6 0 0.063476 9.133616 4.239534 14 6 0 -1.258146 8.319286 4.395901 15 6 0 -1.262540 7.089612 3.487110 16 6 0 -1.427919 7.895404 5.824343 17 6 0 -2.170523 7.374879 8.072314 18 6 0 -0.877208 7.027844 7.795481 19 6 0 2.820744 4.525151 11.313039 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209387 6.270674 10.078580 22 6 0 0.686354 5.659769 10.934053 23 6 0 1.889813 5.153191 10.432535 24 6 0 2.181386 5.264872 9.070365 25 6 0 1.275717 5.875519 8.223206 26 6 0 0.192781 9.629641 2.811920 27 6 0 1.221352 9.171552 1.995046 28 6 0 1.317745 9.627873 0.693663 29 6 0 0.424140 10.533343 0.153395 30 6 0 -0.604220 11.000346 0.960182 31 6 0 -0.697887 10.542415 2.259047 32 1 0 4.028989 12.289468 4.960084 33 1 0 0.037397 12.824332 3.946928 34 1 0 0.991750 7.854001 5.328315 35 1 0 -2.085141 8.975117 4.125328 36 1 0 -2.727347 7.232262 8.982048 37 1 0 -1.127609 6.672414 10.482503 38 1 0 0.464462 5.577833 11.987985 39 1 0 3.110703 4.872371 8.683956 40 1 0 1.494923 5.956753 7.169170 41 1 0 1.937662 8.464639 2.381741 42 1 0 0.534641 10.864770 -0.868142 43 1 0 -1.328743 11.713577 0.596319 44 1 0 -0.907563 10.831540 5.209469 45 1 0 0.199139 9.921070 6.243318 46 1 0 -0.412136 6.452177 3.721682 47 1 0 -2.178083 6.518169 3.627626 48 1 0 -1.197703 7.387437 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849587 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382608 3.401865 5.619264 3.012837 0.000000 6 N 6.202010 4.665416 5.724530 3.113803 1.348681 7 N 7.487689 4.498650 5.767302 4.819109 2.185703 8 N 2.551100 5.225486 7.390682 2.793616 4.523583 9 N 9.328367 12.568308 13.214503 9.002488 10.430057 10 C 7.364408 5.126628 5.781988 4.237982 2.077032 11 C 6.296989 3.287826 5.641580 4.141723 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301197 17 C 1.711866 6.243505 9.474278 4.990787 5.951769 18 C 2.538383 6.275046 8.760621 4.097410 5.467149 19 C 8.171579 11.458480 12.308096 7.974151 9.425913 20 C 3.975438 7.546973 9.488399 4.770951 6.242648 21 C 4.688189 8.631987 10.857541 6.108079 7.267042 22 C 6.059616 9.846594 11.669313 6.984811 8.201144 23 C 6.749029 10.107800 11.256496 6.766953 8.246103 24 C 6.283988 9.205537 9.944302 5.592043 7.362144 25 C 4.971897 7.896538 8.988360 4.458815 6.311322 26 C 5.204123 2.363726 3.615442 2.349641 2.869871 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021577 4.602990 29 C 7.740951 3.611719 2.347437 4.930927 4.929561 30 C 6.833866 2.344125 3.602732 4.781205 4.368331 31 C 5.531242 1.355772 4.055061 3.669369 3.334844 32 H 8.283906 6.172021 6.163949 4.913743 3.115238 33 H 6.208894 2.657524 5.894267 4.682763 2.125880 34 H 4.138687 4.753306 5.717099 0.972602 3.451364 35 H 2.844897 2.359799 6.090116 3.348670 4.011347 36 H 2.442361 7.132800 10.547813 6.047810 6.851414 37 H 4.410464 8.649397 11.383049 6.625166 7.512174 38 H 6.753030 10.705041 12.721798 8.011582 9.059297 39 H 7.106786 9.642608 9.787463 5.758547 7.680010 40 H 4.915182 7.283293 7.966882 3.581712 5.776671 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889362 43 H 7.269941 2.557587 4.499282 5.745263 5.020530 44 H 3.696814 2.323805 6.411243 3.345481 2.051440 45 H 3.624951 3.890328 6.706621 2.569229 2.057734 46 H 4.223791 4.805377 5.409617 2.567402 5.213750 47 H 3.538338 4.576942 6.401315 3.903345 5.931481 48 H 4.648443 3.724836 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688093 0.000000 9 N 9.807041 12.012289 7.606811 0.000000 10 C 1.318932 1.355930 6.152124 10.863054 0.000000 11 C 2.201368 1.318663 5.760559 11.720541 2.082952 12 C 2.440317 3.587320 3.289170 9.910081 3.468047 13 C 3.198292 4.419692 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715093 15 C 5.691025 6.889049 3.133078 10.287433 6.726711 16 C 4.971807 6.463477 1.301537 8.865643 6.189130 17 C 6.463526 8.097461 2.300814 7.744381 7.716021 18 C 5.740907 7.617431 1.376349 6.843735 7.045176 19 C 8.882498 11.095713 6.465056 1.159414 9.992906 20 C 6.220553 8.289057 2.455743 5.377781 7.515884 21 C 7.229072 9.254618 3.729607 4.819514 8.482275 22 C 7.971877 10.079861 4.867800 3.501349 9.181018 23 C 7.830827 10.036748 5.070825 2.586423 9.011779 24 C 6.911019 9.155712 4.228668 3.501567 8.108670 25 C 6.047399 8.245424 2.849236 4.820622 7.316362 26 C 3.621272 4.165707 4.409947 11.310340 4.258548 27 C 4.000685 4.543390 5.167413 11.524345 4.469971 28 C 4.962984 4.962432 6.510101 12.848675 5.124535 29 C 5.550362 5.068331 7.178615 13.908593 5.572797 30 C 5.280042 4.722888 6.658384 13.739975 5.398686 31 C 4.366370 4.258663 5.336321 12.503020 4.761869 32 H 2.094531 2.144697 6.883054 10.891925 1.077440 33 H 3.224362 2.147002 6.088924 12.467801 3.140536 34 H 3.497412 5.417401 1.961282 8.143396 4.744691 35 H 5.063388 5.866730 3.314893 10.914407 6.005900 36 H 7.351101 8.954527 3.340556 7.705690 8.582008 37 H 7.624903 9.511914 4.075902 5.620154 8.858049 38 H 8.841474 10.899546 5.825720 3.483166 10.018456 39 H 7.088736 9.347387 4.861795 3.484089 8.221061 40 H 5.505099 7.690762 2.492031 5.631990 6.768406 41 H 3.954450 4.918940 4.919411 10.749315 4.542467 42 H 6.461723 5.754156 8.247089 14.916442 6.338577 43 H 6.035305 5.191637 7.413519 14.629794 6.057150 44 H 3.283767 3.899720 3.763648 10.633763 4.107086 45 H 2.618465 4.195366 2.695704 8.930896 3.814510 46 H 5.622656 7.074741 2.924619 9.531929 6.711149 47 H 6.651943 7.841407 3.442835 10.486335 7.718224 48 H 5.879877 6.795544 4.132801 11.228139 6.761091 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644506 4.772223 3.903889 4.682938 18 C 6.703047 4.263527 4.238386 3.656512 4.326009 19 C 10.730367 8.835956 8.881157 8.881419 9.192107 20 C 7.544430 5.242695 5.249812 4.912711 5.438181 21 C 8.531368 6.310005 6.508868 6.131032 6.725122 22 C 9.485466 7.381153 7.567839 7.321307 7.829406 23 C 9.563990 7.548628 7.585022 7.508312 7.869306 24 C 8.698334 6.686772 6.541380 6.558234 6.809040 25 C 7.652538 5.486605 5.287190 5.200070 5.508845 26 C 3.289653 2.527684 1.516853 2.516191 3.004261 27 C 4.022735 3.635860 2.525835 3.555049 3.567975 28 C 4.603245 4.771023 3.793505 4.696188 4.572088 29 C 4.614904 5.106164 4.334264 5.072573 5.081124 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707940 32 H 3.123155 4.454101 5.118974 6.635846 7.563626 33 H 1.077243 2.824365 3.702389 4.709082 5.898159 34 H 4.704718 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753576 2.157479 1.089607 2.153863 36 H 7.918804 5.584702 5.821965 4.936893 5.688616 37 H 8.707635 6.489533 6.815487 6.306818 7.009122 38 H 10.311794 8.253938 8.534804 8.253647 8.805276 39 H 9.001706 7.130994 6.869985 7.025346 7.144832 40 H 7.110025 4.979873 4.552391 4.566395 4.737566 41 H 4.531308 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037374 43 H 4.437386 5.042180 4.676268 5.095392 5.453632 44 H 2.639232 1.086291 2.183262 2.663874 4.134556 45 H 3.272442 1.087349 2.157229 2.846461 4.213115 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140546 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363071 28 C 6.071573 8.466906 7.874883 11.877202 8.739270 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135093 7.910537 12.682278 9.047107 31 C 4.500106 6.782036 6.560218 11.426417 7.714705 32 H 7.059220 8.501359 7.732718 10.104677 8.038683 33 H 5.474136 7.182635 7.017630 11.440411 8.010782 34 H 2.470335 4.214149 3.203504 7.088256 3.802755 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851476 5.050247 4.634620 2.667539 3.396652 39 H 6.157532 5.876053 4.619403 2.667717 3.397226 40 H 3.756318 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102631 6.268687 9.801402 6.920510 42 H 7.580114 9.971409 9.579857 13.921142 10.586345 43 H 6.474605 8.684664 8.601622 13.555065 9.809004 44 H 3.044624 4.662559 4.599618 9.535428 5.744041 45 H 2.631763 3.929836 3.455212 7.854351 4.314550 46 H 2.745160 4.782395 4.140473 8.473113 5.014393 47 H 2.699091 4.526507 4.395800 9.382215 5.560865 48 H 3.427878 5.713618 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706643 9.618975 9.369380 8.139038 7.046755 28 C 10.083630 11.000459 10.732925 9.484239 8.412844 29 C 10.820398 11.833980 11.694227 10.505096 9.356408 30 C 10.279634 11.387074 11.407668 10.316507 9.085677 31 C 8.923649 10.050477 10.126492 9.084972 7.825997 32 H 8.965976 9.529660 9.243930 8.345837 7.705012 33 H 8.978223 10.028560 10.214741 9.380390 8.252635 34 H 5.149240 6.027621 5.844138 4.703377 3.517872 35 H 6.802475 8.064208 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267316 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087084 8.705358 7.418598 6.423739 42 H 11.894957 12.899878 12.734359 11.525820 10.396847 43 H 10.990515 12.148166 12.253526 11.212325 9.951660 44 H 6.707995 7.877731 8.206667 7.445530 6.197698 45 H 5.310511 6.356026 6.568149 5.796695 4.630924 46 H 6.362720 7.338453 7.212620 6.061720 4.842014 47 H 6.749209 7.894664 8.044733 7.085134 5.784556 48 H 7.780694 8.868322 8.852744 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138656 5.137672 5.712905 6.259647 6.255212 33 H 3.393883 4.307481 4.737127 4.448494 3.557983 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256589 9.528854 9.938517 9.113532 37 H 8.326252 9.154247 10.513605 11.135761 10.472800 38 H 10.034497 10.646432 12.028825 12.830286 12.335241 39 H 8.101030 8.172767 9.469651 10.584645 10.536101 40 H 5.845622 6.097649 7.445851 8.444693 8.270173 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237006 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716613 5.485248 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448138 48 H 2.664144 3.038879 3.795286 4.214907 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717618 0.000000 33 H 2.932018 4.152755 0.000000 34 H 4.416203 5.388301 5.246257 0.000000 35 H 2.804265 7.004593 4.399255 3.488744 0.000000 36 H 7.763670 9.348776 8.016701 5.250524 5.199779 37 H 9.098725 9.414824 9.050805 5.696796 6.828834 38 H 10.984096 10.351004 10.832946 7.057633 8.936631 39 H 9.377325 8.350078 9.752863 4.963910 8.038060 40 H 7.067250 7.169716 7.724692 2.690999 5.585011 41 H 3.358322 5.064664 5.006769 3.154350 4.414026 42 H 3.376736 6.943231 5.222263 6.904329 5.947166 43 H 2.129381 6.933930 3.785062 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533731 2.451195 45 H 4.130997 4.682280 3.705198 2.395461 3.255555 46 H 4.353275 7.438494 6.391962 2.552895 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199567 7.595280 5.774919 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844789 10.138239 7.348356 5.422636 42 H 10.993721 12.213765 13.900957 11.566655 9.466210 43 H 9.610345 11.099118 13.062656 11.485671 9.182400 44 H 5.522569 6.719497 8.685170 7.983121 5.777189 45 H 4.826454 5.503156 7.206615 6.318487 4.272243 46 H 5.800016 6.802140 8.358509 6.287316 3.970830 47 H 5.429683 6.936615 8.818327 7.499759 5.133097 48 H 6.718208 8.072401 9.857011 7.990509 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371497 6.436912 6.187923 4.651643 4.331919 47 H 4.720204 6.816430 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705284 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494423108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095902176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000022 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2000 89. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000098 0.000005700 0.000002205 2 9 0.000002878 0.000004364 0.000001989 3 9 -0.000002735 -0.000002433 -0.000001301 4 8 -0.000001134 -0.000001322 -0.000000633 5 7 0.000005158 -0.000001012 -0.000000333 6 7 0.000004777 -0.000003753 -0.000000642 7 7 0.000007106 -0.000003187 -0.000000438 8 7 -0.000001519 0.000001295 0.000000294 9 7 -0.000003732 -0.000007423 -0.000003365 10 6 0.000006251 -0.000005055 -0.000000990 11 6 0.000006180 -0.000000626 0.000000706 12 6 0.000003111 0.000000397 0.000000552 13 6 0.000000310 0.000000658 0.000000271 14 6 -0.000001190 0.000003167 0.000001133 15 6 -0.000004046 0.000003453 0.000000872 16 6 -0.000000793 0.000003121 0.000001145 17 6 -0.000000359 0.000004026 0.000001495 18 6 -0.000001017 0.000001753 0.000000508 19 6 -0.000003070 -0.000005960 -0.000002612 20 6 -0.000001615 -0.000000256 -0.000000255 21 6 -0.000000900 -0.000000019 -0.000000142 22 6 -0.000001390 -0.000001886 -0.000000933 23 6 -0.000002706 -0.000003986 -0.000001909 24 6 -0.000003440 -0.000004219 -0.000002026 25 6 -0.000002910 -0.000002363 -0.000001257 26 6 0.000000267 0.000000828 0.000000359 27 6 -0.000001216 -0.000000881 -0.000000532 28 6 -0.000001387 -0.000000803 -0.000000268 29 6 -0.000000043 0.000001048 0.000000314 30 6 0.000001369 0.000002786 0.000001142 31 6 0.000001347 0.000002677 0.000001242 32 1 0.000006671 -0.000006701 -0.000001813 33 1 0.000006912 0.000000865 0.000001218 34 1 -0.000001325 -0.000001173 -0.000000607 35 1 -0.000000145 0.000004775 0.000001834 36 1 0.000000119 0.000004875 0.000001917 37 1 0.000000164 0.000001564 0.000000633 38 1 -0.000000796 -0.000001712 -0.000000719 39 1 -0.000004451 -0.000005841 -0.000002798 40 1 -0.000003515 -0.000002517 -0.000001404 41 1 -0.000002347 -0.000002237 -0.000001194 42 1 -0.000000199 0.000001060 0.000000375 43 1 0.000002423 0.000004166 0.000001913 44 1 0.000004010 0.000002357 0.000001373 45 1 0.000003171 0.000000113 0.000000452 46 1 -0.000005067 0.000001763 0.000000071 47 1 -0.000005021 0.000005044 0.000001335 48 1 -0.000004257 0.000003509 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007423 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000063 Search for a local minimum. Step number 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=-2.53D-11 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.24988468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Quartic linear search produced a step of -0.68347. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.473094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103202 6.706990 2 9 0 -1.697891 11.030895 3.033322 3 9 0 2.321183 9.169576 -0.074199 4 8 0 1.177293 8.315280 4.492405 5 7 0 1.079639 11.286685 4.980744 6 7 0 2.365481 11.070315 5.325322 7 7 0 2.158495 13.025120 4.211843 8 7 0 -0.480522 7.326304 6.511777 9 7 0 3.577079 4.015040 12.028570 10 6 0 2.968291 12.140112 4.843933 11 6 0 0.977177 12.448416 4.315632 12 6 0 0.046923 10.313806 5.240875 13 6 0 0.063481 9.133605 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262551 7.089614 3.487105 16 6 0 -1.427920 7.895399 5.824342 17 6 0 -2.170531 7.374861 8.072307 18 6 0 -0.877212 7.027837 7.795479 19 6 0 2.820743 4.525171 11.313054 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209401 6.270660 10.078579 22 6 0 0.686340 5.659762 10.934056 23 6 0 1.889811 5.153204 10.432546 24 6 0 2.181393 5.264897 9.070379 25 6 0 1.275724 5.875537 8.223216 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221352 9.171548 1.995042 28 6 0 1.317745 9.627878 0.693662 29 6 0 0.424144 10.533358 0.153403 30 6 0 -0.604210 11.000363 0.960196 31 6 0 -0.697877 10.542423 2.259058 32 1 0 4.029000 12.289455 4.959995 33 1 0 0.037371 12.824350 3.946997 34 1 0 0.991751 7.853983 5.328308 35 1 0 -2.085137 8.975122 4.125332 36 1 0 -2.727359 7.232237 8.982037 37 1 0 -1.127632 6.672386 10.482497 38 1 0 0.464440 5.577818 11.987986 39 1 0 3.110719 4.872410 8.683976 40 1 0 1.494938 5.956780 7.169182 41 1 0 1.937657 8.464627 2.381730 42 1 0 0.534645 10.864792 -0.868132 43 1 0 -1.328729 11.713601 0.596340 44 1 0 -0.907547 10.831522 5.209489 45 1 0 0.199172 9.921051 6.243318 46 1 0 -0.412153 6.452170 3.721675 47 1 0 -2.178100 6.518179 3.627618 48 1 0 -1.197712 7.387442 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647025 4.215468 4.784577 0.000000 5 N 5.382626 3.401845 5.619255 3.012849 0.000000 6 N 6.202046 4.665384 5.724474 3.113801 1.348681 7 N 7.487700 4.498618 5.767308 4.819135 2.185702 8 N 2.551100 5.225478 7.390688 2.793616 4.523581 9 N 9.328367 12.568293 13.214519 9.002489 10.430047 10 C 7.364435 5.126591 5.781942 4.237993 2.077032 11 C 6.296990 3.287807 5.641610 4.141751 1.342568 12 C 3.966851 2.903771 5.893347 2.414964 1.442451 13 C 3.993454 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066403 5.789333 2.437354 3.822663 15 C 3.752967 3.991132 5.463724 2.909592 5.033112 16 C 1.731160 4.206424 7.104370 2.955925 4.301201 17 C 1.711866 6.243503 9.474284 4.990793 5.951784 18 C 2.538383 6.275039 8.760628 4.097414 5.467155 19 C 8.171580 11.458466 12.308110 7.974153 9.425904 20 C 3.975438 7.546963 9.488408 4.770954 6.242649 21 C 4.688188 8.631980 10.857554 6.108088 7.267053 22 C 6.059615 9.846584 11.669327 6.984818 8.201151 23 C 6.749029 10.107787 11.256510 6.766955 8.246097 24 C 6.283988 9.205522 9.944313 5.592039 7.362127 25 C 4.971898 7.896524 8.988369 4.458810 6.311308 26 C 5.204127 2.363726 3.615442 2.349641 2.869862 27 C 6.352223 3.613472 2.343372 2.640446 3.661735 28 C 7.503067 4.066513 1.344076 4.021578 4.602978 29 C 7.740953 3.611719 2.347437 4.930927 4.929543 30 C 6.833868 2.344125 3.602732 4.781205 4.368310 31 C 5.531245 1.355772 4.055061 3.669369 3.334826 32 H 8.283941 6.171979 6.163878 4.913749 3.115238 33 H 6.208880 2.657522 5.894335 4.682798 2.125880 34 H 4.138695 4.753304 5.717102 0.972602 3.451372 35 H 2.844897 2.359797 6.090117 3.348669 4.011341 36 H 2.442361 7.132798 10.547818 6.047817 6.851433 37 H 4.410462 8.649393 11.383062 6.625178 7.512196 38 H 6.753029 10.705033 12.721813 8.011592 9.059309 39 H 7.106787 9.642590 9.787473 5.758538 7.679983 40 H 4.915184 7.283278 7.966888 3.581698 5.776645 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889342 43 H 7.269943 2.557587 4.499282 5.745263 5.020507 44 H 3.696816 2.323810 6.411249 3.345481 2.051439 45 H 3.624985 3.890331 6.706614 2.569225 2.057735 46 H 4.223779 4.805380 5.409628 2.567401 5.213755 47 H 3.538322 4.576941 6.401320 3.903343 5.931480 48 H 4.648434 3.724840 4.678734 3.271872 5.180248 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688095 0.000000 9 N 9.807059 12.012291 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863076 0.000000 11 C 2.201369 1.318663 5.760553 11.720526 2.082952 12 C 2.440317 3.587320 3.289158 9.910058 3.468047 13 C 3.198279 4.419699 2.953874 9.960632 4.224015 14 C 4.643562 5.818265 2.463258 10.008175 5.715088 15 C 5.691014 6.889052 3.133086 10.287451 6.726704 16 C 4.971821 6.463479 1.301537 8.865644 6.189141 17 C 6.463568 8.097473 2.300814 7.744381 7.716056 18 C 5.740937 7.617438 1.376349 6.843735 7.045203 19 C 8.882517 11.095716 6.465057 1.159414 9.992929 20 C 6.220581 8.289064 2.455743 5.377781 7.515910 21 C 7.229118 9.254634 3.729607 4.819514 8.482318 22 C 7.971919 10.079875 4.867801 3.501349 9.181059 23 C 7.830849 10.036752 5.070826 2.586423 9.011804 24 C 6.911021 9.155707 4.228669 3.501567 8.108677 25 C 6.047402 8.245419 2.849237 4.820622 7.316368 26 C 3.621235 4.165705 4.409946 11.310338 4.258519 27 C 4.000639 4.543398 5.167416 11.524352 4.469938 28 C 4.962928 4.962430 6.510105 12.848684 5.124487 29 C 5.550303 5.068312 7.178617 13.908597 5.572738 30 C 5.279989 4.722858 6.658382 13.739971 5.398629 31 C 4.366327 4.258640 5.336317 12.503013 4.761825 32 H 2.094531 2.144697 6.883072 10.891966 1.077440 33 H 3.224362 2.147002 6.088910 12.467770 3.140536 34 H 3.497418 5.417420 1.961283 8.143397 4.744706 35 H 5.063379 5.866718 3.314892 10.914406 6.005887 36 H 7.351151 8.954542 3.340556 7.705690 8.582050 37 H 7.624964 9.511938 4.075902 5.620154 8.858105 38 H 8.841525 10.899566 5.825721 3.483165 10.018507 39 H 7.088720 9.347373 4.861796 3.484090 8.221053 40 H 5.505080 7.690747 2.492031 5.631990 6.768394 41 H 3.954412 4.918961 4.919416 10.749327 4.542448 42 H 6.461662 5.754133 8.247091 14.916447 6.338513 43 H 6.035253 5.191596 7.413516 14.629787 6.057090 44 H 3.283770 3.899716 3.763623 10.633727 4.107086 45 H 2.618476 4.195365 2.695694 8.930865 3.814516 46 H 5.622651 7.074756 2.924629 9.531950 6.711152 47 H 6.651937 7.841406 3.442848 10.486361 7.718218 48 H 5.879854 6.795544 4.132807 11.228156 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644514 4.772227 3.903889 4.682934 18 C 6.703042 4.263522 4.238386 3.656512 4.326013 19 C 10.730352 8.835934 8.881152 8.881421 9.192123 20 C 7.544421 5.242682 5.249810 4.912713 5.438190 21 C 8.531365 6.310001 6.508870 6.131033 6.725128 22 C 9.485459 7.381144 7.567839 7.321309 7.829415 23 C 9.563977 7.548609 7.585017 7.508315 7.869321 24 C 8.698316 6.686744 6.541371 6.558237 6.809060 25 C 7.652521 5.486578 5.287181 5.200072 5.508863 26 C 3.289670 2.527683 1.516852 2.516192 3.004264 27 C 4.022763 3.635859 2.525835 3.555051 3.567979 28 C 4.603269 4.771020 3.793505 4.696190 4.572094 29 C 4.614915 5.106161 4.334264 5.072574 5.081131 30 C 3.982033 4.384011 3.832055 4.406799 4.702408 31 C 3.266207 3.081920 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702412 4.709087 5.898178 34 H 4.704736 2.636489 1.919518 2.479502 3.009347 35 H 4.634409 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584711 5.821971 4.936893 5.688610 37 H 8.707638 6.489539 6.815494 6.306819 7.009122 38 H 10.311791 8.253933 8.534807 8.253648 8.805283 39 H 9.001683 7.130959 6.869973 7.025348 7.144855 40 H 7.110004 4.979838 4.552377 4.566398 4.737589 41 H 4.531343 3.894746 2.722407 3.780366 3.654292 42 H 5.438300 6.153164 5.413615 6.115860 6.037381 43 H 4.437374 5.042177 4.676267 5.095393 5.453637 44 H 2.639225 1.086291 2.183262 2.663867 4.134551 45 H 3.272436 1.087349 2.157230 2.846469 4.213120 46 H 6.183687 4.175040 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818384 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258216 6.734810 27 C 4.828119 7.187913 6.530278 10.534335 7.363076 28 C 6.071576 8.466909 7.874888 11.877210 8.739276 29 C 6.522923 8.911649 8.507851 12.898830 9.517894 30 C 5.829169 8.135093 7.910536 12.682274 9.047105 31 C 4.500105 6.782037 6.560216 11.426410 7.714701 32 H 7.059234 8.501406 7.732755 10.104719 8.038724 33 H 5.474126 7.182614 7.017609 11.440381 8.010757 34 H 2.470338 4.214157 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847959 7.102638 6.268695 9.801413 6.920518 42 H 7.580116 9.971411 9.579860 13.921146 10.586348 43 H 6.474605 8.684663 8.601619 13.555058 9.809000 44 H 3.044610 4.662549 4.599596 9.535393 5.744013 45 H 2.631774 3.929857 3.455212 7.854322 4.314537 46 H 2.745159 4.782390 4.140477 8.473133 5.014403 47 H 2.699092 4.526501 4.395807 9.382240 5.560879 48 H 3.427878 5.713614 5.374974 10.150557 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885037 6.674439 27 C 8.706651 9.618984 9.369386 8.139041 7.046758 28 C 10.083638 11.000468 10.732932 9.484244 8.412848 29 C 10.820402 11.833984 11.694230 10.505098 9.356408 30 C 10.279634 11.387073 11.407665 10.316502 9.085673 31 C 8.923647 10.050474 10.126486 9.084964 7.825990 32 H 8.966038 9.529722 9.243972 8.345856 7.705029 33 H 8.978198 10.028533 10.214713 9.380363 8.252610 34 H 5.149248 6.027628 5.844139 4.703372 3.517866 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909836 4.235138 5.267315 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286425 9.087098 8.705369 7.418605 6.423745 42 H 11.894962 12.899883 12.734364 11.525823 10.396849 43 H 10.990512 12.148162 12.253520 11.212318 9.951653 44 H 6.707973 7.877705 8.206633 7.445491 6.197662 45 H 5.310509 6.356015 6.568123 5.796658 4.630890 46 H 6.362727 7.338464 7.212638 6.061744 4.842036 47 H 6.749217 7.894677 8.044755 7.085163 5.784584 48 H 7.780698 8.868331 8.852757 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137623 5.712835 6.259568 6.255140 33 H 3.393927 4.307540 4.737191 4.448550 3.558024 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038914 36 H 7.234992 8.256594 9.528858 9.938519 9.113532 37 H 8.326258 9.154257 10.513615 11.135767 10.472802 38 H 10.034501 10.646443 12.028835 12.830291 12.335241 39 H 8.101023 8.172767 9.469654 10.584644 10.536094 40 H 5.845614 6.097647 7.445852 8.444692 8.270167 41 H 2.141702 1.078127 2.141733 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668848 6.124754 5.451763 46 H 3.360045 3.611733 4.716623 5.485258 5.324351 47 H 3.995952 4.611067 5.522613 5.912995 5.448141 48 H 2.664145 3.038881 3.795291 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717565 0.000000 33 H 2.932050 4.152755 0.000000 34 H 4.416203 5.388315 5.246276 0.000000 35 H 2.804265 7.004579 4.399250 3.488745 0.000000 36 H 7.763671 9.348832 8.016676 5.250532 5.199777 37 H 9.098727 9.414900 9.050782 5.696808 6.828833 38 H 10.984095 10.351078 10.832919 7.057641 8.936630 39 H 9.377314 8.350079 9.752835 4.963901 8.038060 40 H 7.067240 7.169710 7.724668 2.690984 5.585011 41 H 3.358322 5.064629 5.006828 3.154354 4.414026 42 H 3.376736 6.943143 5.222319 6.904330 5.947166 43 H 2.129381 6.933855 3.785088 6.532442 4.530475 44 H 2.971966 5.153378 2.541283 3.533722 2.451190 45 H 4.130997 4.682289 3.705188 2.395453 3.255567 46 H 4.353281 7.438493 6.391989 2.552900 3.054031 47 H 4.500951 8.579681 6.691644 3.837274 2.508572 48 H 3.199571 7.595253 5.774947 3.652590 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263612 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942309 2.466010 0.000000 41 H 8.175892 8.844804 10.138254 7.348360 5.422637 42 H 10.993723 12.213771 13.900964 11.566657 9.466211 43 H 9.610344 11.099117 13.062653 11.485663 9.182393 44 H 5.522562 6.719484 8.685147 7.983078 5.777148 45 H 4.826477 5.503169 7.206611 6.318440 4.272198 46 H 5.800009 6.802141 8.358518 6.287345 3.970858 47 H 5.429675 6.936615 8.818336 7.499794 5.133132 48 H 6.718203 8.072402 9.857018 7.990530 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181637 6.118503 1.767085 0.000000 46 H 3.371505 6.436923 6.187931 4.651638 4.331921 47 H 4.720207 6.816436 6.074742 4.766712 4.906408 48 H 3.315798 5.104006 4.705292 4.427656 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497671989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099150950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= 0.000005 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000017 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000194 0.000005715 0.000002211 2 9 0.000002925 0.000004295 0.000001984 3 9 -0.000002711 -0.000002448 -0.000001307 4 8 -0.000001082 -0.000001301 -0.000000620 5 7 0.000004763 -0.000001251 0.000000086 6 7 0.000004438 -0.000003699 -0.000000808 7 7 0.000007503 -0.000003066 -0.000000326 8 7 -0.000001486 0.000001273 0.000000177 9 7 -0.000003620 -0.000007491 -0.000003301 10 6 0.000006314 -0.000004674 -0.000001065 11 6 0.000006365 -0.000001150 0.000000443 12 6 0.000003248 0.000000652 0.000000591 13 6 0.000000211 0.000000861 0.000000246 14 6 -0.000001113 0.000003193 0.000001147 15 6 -0.000004054 0.000003388 0.000000811 16 6 -0.000000956 0.000003187 0.000001086 17 6 -0.000000287 0.000004047 0.000001531 18 6 -0.000001148 0.000001724 0.000000624 19 6 -0.000003331 -0.000005822 -0.000002794 20 6 -0.000001622 -0.000000235 -0.000000312 21 6 -0.000000835 -0.000000044 -0.000000022 22 6 -0.000001281 -0.000001919 -0.000000923 23 6 -0.000002686 -0.000003998 -0.000001827 24 6 -0.000003458 -0.000004250 -0.000001949 25 6 -0.000002861 -0.000002409 -0.000001274 26 6 0.000000100 0.000000895 0.000000306 27 6 -0.000001373 -0.000000826 -0.000000381 28 6 -0.000001362 -0.000000746 -0.000000457 29 6 -0.000000080 0.000001044 0.000000354 30 6 0.000001305 0.000002745 0.000001320 31 6 0.000001561 0.000002514 0.000001216 32 1 0.000006616 -0.000006720 -0.000001781 33 1 0.000006879 0.000000903 0.000001158 34 1 -0.000001321 -0.000001207 -0.000000635 35 1 -0.000000105 0.000004727 0.000001838 36 1 0.000000125 0.000004871 0.000001907 37 1 0.000000149 0.000001603 0.000000627 38 1 -0.000000785 -0.000001682 -0.000000785 39 1 -0.000004474 -0.000005858 -0.000002809 40 1 -0.000003535 -0.000002532 -0.000001425 41 1 -0.000002294 -0.000002273 -0.000001171 42 1 -0.000000186 0.000001051 0.000000366 43 1 0.000002421 0.000004169 0.000001883 44 1 0.000004139 0.000002356 0.000001433 45 1 0.000003130 0.000000062 0.000000365 46 1 -0.000005073 0.000001773 0.000000061 47 1 -0.000005008 0.000005055 0.000001346 48 1 -0.000004259 0.000003503 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000041 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.82D-11 DEPred=-2.47D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.51450046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00913 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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=-2.335145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103233 6.707002 2 9 0 -1.697912 11.030880 3.033299 3 9 0 2.321197 9.169576 -0.074187 4 8 0 1.177295 8.315309 4.492419 5 7 0 1.079621 11.286699 4.980754 6 7 0 2.365449 11.070344 5.325396 7 7 0 2.158505 13.025116 4.211851 8 7 0 -0.480523 7.326301 6.511773 9 7 0 3.577079 4.015001 12.028542 10 6 0 2.968276 12.140130 4.844003 11 6 0 0.977185 12.448409 4.315602 12 6 0 0.046898 10.313824 5.240869 13 6 0 0.063474 9.133618 4.239534 14 6 0 -1.258145 8.319283 4.395900 15 6 0 -1.262533 7.089608 3.487111 16 6 0 -1.427918 7.895404 5.824343 17 6 0 -2.170518 7.374891 8.072317 18 6 0 -0.877205 7.027847 7.795481 19 6 0 2.820743 4.525141 11.313031 20 6 0 0.069098 6.385301 8.712480 21 6 0 -0.209375 6.270693 10.078583 22 6 0 0.686365 5.659785 10.934054 23 6 0 1.889813 5.153185 10.432530 24 6 0 2.181375 5.264847 9.070356 25 6 0 1.275707 5.875498 8.223199 26 6 0 0.192782 9.629641 2.811919 27 6 0 1.221356 9.171555 1.995049 28 6 0 1.317750 9.627875 0.693665 29 6 0 0.424142 10.533340 0.153394 30 6 0 -0.604221 11.000341 0.960178 31 6 0 -0.697889 10.542412 2.259043 32 1 0 4.028979 12.289480 4.960110 33 1 0 0.037394 12.824328 3.946915 34 1 0 0.991750 7.854005 5.328317 35 1 0 -2.085141 8.975112 4.125325 36 1 0 -2.727340 7.232278 8.982053 37 1 0 -1.127587 6.672451 10.482510 38 1 0 0.464482 5.577864 11.987989 39 1 0 3.110683 4.872329 8.683943 40 1 0 1.494904 5.956718 7.169160 41 1 0 1.937667 8.464645 2.381746 42 1 0 0.534644 10.864766 -0.868143 43 1 0 -1.328745 11.713568 0.596312 44 1 0 -0.907571 10.831541 5.209463 45 1 0 0.199129 9.921074 6.243317 46 1 0 -0.412128 6.452176 3.721686 47 1 0 -2.178074 6.518163 3.627626 48 1 0 -1.197695 7.387431 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647015 4.215468 4.784576 0.000000 5 N 5.382595 3.401869 5.619266 3.012834 0.000000 6 N 6.201993 4.665422 5.724541 3.113804 1.348681 7 N 7.487677 4.498656 5.767302 4.819105 2.185702 8 N 2.551100 5.225488 7.390681 2.793616 4.523585 9 N 9.328367 12.568312 13.214497 9.002486 10.430062 10 C 7.364392 5.126636 5.781997 4.237980 2.077032 11 C 6.296978 3.287831 5.641574 4.141717 1.342568 12 C 3.966823 2.903773 5.893349 2.414962 1.442450 13 C 3.993442 2.856061 4.868962 1.405054 2.493536 14 C 2.844652 3.066404 5.789332 2.437356 3.822664 15 C 3.752985 3.991131 5.463719 2.909596 5.033113 16 C 1.731159 4.206427 7.104367 2.955923 4.301195 17 C 1.711866 6.243502 9.474277 4.990783 5.951757 18 C 2.538383 6.275046 8.760619 4.097408 5.467145 19 C 8.171579 11.458484 12.308090 7.974149 9.425917 20 C 3.975438 7.546974 9.488396 4.770948 6.242646 21 C 4.688190 8.631984 10.857534 6.108071 7.267027 22 C 6.059616 9.846592 11.669305 6.984804 8.201134 23 C 6.749029 10.107803 11.256491 6.766951 8.246106 24 C 6.283987 9.205545 9.944301 5.592048 7.362160 25 C 4.971897 7.896546 8.988360 4.458821 6.311339 26 C 5.204120 2.363726 3.615442 2.349641 2.869873 27 C 6.352218 3.613472 2.343372 2.640446 3.661742 28 C 7.503063 4.066513 1.344075 4.021578 4.602992 29 C 7.740949 3.611719 2.347437 4.930927 4.929565 30 C 6.833863 2.344125 3.602732 4.781205 4.368335 31 C 5.531238 1.355772 4.055061 3.669369 3.334848 32 H 8.283890 6.172030 6.163965 4.913743 3.115238 33 H 6.208887 2.657524 5.894253 4.682756 2.125879 34 H 4.138684 4.753307 5.717098 0.972602 3.451364 35 H 2.844897 2.359799 6.090117 3.348670 4.011348 36 H 2.442362 7.132796 10.547812 6.047806 6.851400 37 H 4.410465 8.649388 11.383039 6.625153 7.512148 38 H 6.753031 10.705037 12.721788 8.011572 9.059279 39 H 7.106785 9.642620 9.787465 5.758557 7.680037 40 H 4.915180 7.283305 7.966887 3.581727 5.776701 41 H 6.501266 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498127 2.587625 5.970624 5.889365 43 H 7.269938 2.557587 4.499282 5.745263 5.020535 44 H 3.696803 2.323804 6.411242 3.345481 2.051440 45 H 3.624935 3.890328 6.706622 2.569229 2.057733 46 H 4.223797 4.805377 5.409619 2.567403 5.213749 47 H 3.538350 4.576942 6.401316 3.903345 5.931481 48 H 4.648449 3.724836 4.678731 3.271878 5.180254 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850247 6.688094 0.000000 9 N 9.807042 12.012293 7.606811 0.000000 10 C 1.318932 1.355930 6.152123 10.863054 0.000000 11 C 2.201369 1.318663 5.760561 11.720548 2.082952 12 C 2.440316 3.587320 3.289174 9.910088 3.468046 13 C 3.198295 4.419691 2.953879 9.960638 4.224023 14 C 4.643568 5.818267 2.463256 10.008170 5.715094 15 C 5.691028 6.889049 3.133073 10.287424 6.726713 16 C 4.971803 6.463474 1.301537 8.865642 6.189127 17 C 6.463508 8.097449 2.300814 7.744381 7.716004 18 C 5.740897 7.617425 1.376349 6.843734 7.045167 19 C 8.882497 11.095715 6.465055 1.159414 9.992905 20 C 6.220545 8.289054 2.455743 5.377780 7.515876 21 C 7.229049 9.254600 3.729606 4.819514 8.482251 22 C 7.971857 10.079847 4.867799 3.501349 9.180997 23 C 7.830824 10.036749 5.070824 2.586423 9.011776 24 C 6.911034 9.155728 4.228668 3.501567 8.108685 25 C 6.047414 8.245440 2.849237 4.820621 7.316376 26 C 3.621280 4.165708 4.409947 11.310339 4.258555 27 C 4.000695 4.543389 5.167412 11.524342 4.469978 28 C 4.962995 4.962433 6.510101 12.848671 5.124545 29 C 5.550374 5.068336 7.178615 13.908591 5.572810 30 C 5.280053 4.722895 6.658384 13.739975 5.398699 31 C 4.366379 4.258669 5.336322 12.503021 4.761878 32 H 2.094531 2.144697 6.883052 10.891921 1.077440 33 H 3.224362 2.147002 6.088928 12.467811 3.140536 34 H 3.497412 5.417398 1.961282 8.143395 4.744690 35 H 5.063390 5.866732 3.314893 10.914407 6.005903 36 H 7.351080 8.954512 3.340556 7.705690 8.581988 37 H 7.624866 9.511883 4.075900 5.620154 8.858011 38 H 8.841445 10.899523 5.825719 3.483166 10.018426 39 H 7.088766 9.347416 4.861796 3.484089 8.221091 40 H 5.505132 7.690792 2.492032 5.631990 6.768438 41 H 3.954458 4.918937 4.919410 10.749310 4.542471 42 H 6.461736 5.754161 8.247088 14.916439 6.338591 43 H 6.035316 5.191646 7.413520 14.629795 6.057163 44 H 3.283767 3.899720 3.763654 10.633773 4.107086 45 H 2.618462 4.195365 2.695708 8.930905 3.814508 46 H 5.622659 7.074740 2.924613 9.531917 6.711151 47 H 6.651945 7.841407 3.442830 10.486324 7.718226 48 H 5.879882 6.795546 4.132796 11.228129 6.761095 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439257 1.547849 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866811 3.896902 2.549983 1.529058 0.000000 16 C 5.365694 2.892106 2.503806 1.499649 2.477763 17 C 7.054185 4.644498 4.772219 3.903889 4.682942 18 C 6.703044 4.263525 4.238385 3.656511 4.326008 19 C 10.730373 8.835962 8.881158 8.881417 9.192098 20 C 7.544430 5.242696 5.249812 4.912711 5.438177 21 C 8.531356 6.309997 6.508862 6.131030 6.725122 22 C 9.485457 7.381148 7.567834 7.321305 7.829403 23 C 9.563994 7.548634 7.585022 7.508310 7.869299 24 C 8.698351 6.686788 6.541386 6.558233 6.809029 25 C 7.652554 5.486620 5.287196 5.200069 5.508835 26 C 3.289651 2.527684 1.516853 2.516191 3.004262 27 C 4.022730 3.635860 2.525834 3.555050 3.567976 28 C 4.603241 4.771023 3.793505 4.696189 4.572089 29 C 4.614903 5.106164 4.334264 5.072573 5.081125 30 C 3.982036 4.384014 3.832055 4.406798 4.702403 31 C 3.266211 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454100 5.118976 6.635848 7.563629 33 H 1.077243 2.824365 3.702384 4.709080 5.898156 34 H 4.704716 2.636495 1.919520 2.479499 3.009341 35 H 4.634419 2.753576 2.157479 1.089607 2.153863 36 H 7.918793 5.584692 5.821961 4.936894 5.688621 37 H 8.707611 6.489515 6.815476 6.306816 7.009125 38 H 10.311778 8.253928 8.534797 8.253644 8.805276 39 H 9.001733 7.131017 6.869996 7.025345 7.144817 40 H 7.110054 4.979899 4.552405 4.566395 4.737550 41 H 4.531302 3.894747 2.722406 3.780365 3.654290 42 H 5.438289 6.153167 5.413616 6.115858 6.037375 43 H 4.437389 5.042181 4.676268 5.095392 5.453632 44 H 2.639233 1.086291 2.183262 2.663874 4.134556 45 H 3.272442 1.087349 2.157229 2.846459 4.213113 46 H 6.183667 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686161 3.498511 2.163458 1.088352 48 H 5.818373 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015035 2.496364 3.708427 1.398899 22 C 5.964674 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140546 3.761304 2.479090 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828116 7.187907 6.530272 10.534325 7.363069 28 C 6.071573 8.466904 7.874882 11.877198 8.739268 29 C 6.522921 8.911645 8.507848 12.898825 9.517891 30 C 5.829169 8.135091 7.910536 12.682278 9.047106 31 C 4.500106 6.782034 6.560217 11.426418 7.714705 32 H 7.059216 8.501340 7.732706 10.104673 8.038673 33 H 5.474136 7.182631 7.017631 11.440420 8.010785 34 H 2.470334 4.214146 3.203502 7.088255 3.802753 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825384 2.718484 2.721970 4.570560 2.155809 38 H 6.851475 5.050249 4.634620 2.667538 3.396652 39 H 6.157532 5.876052 4.619403 2.667716 3.397226 40 H 3.756318 4.032645 2.677032 4.580277 2.144399 41 H 4.847955 7.102630 6.268685 9.801396 6.920506 42 H 7.580114 9.971407 9.579856 13.921139 10.586344 43 H 6.474605 8.684662 8.601621 13.555066 9.809004 44 H 3.044624 4.662553 4.599619 9.535437 5.744045 45 H 2.631760 3.929824 3.455208 7.854359 4.314552 46 H 2.745160 4.782398 4.140471 8.473101 5.014387 47 H 2.699091 4.526514 4.395800 9.382205 5.560861 48 H 3.427878 5.713621 5.374969 10.150532 6.475046 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999571 7.885046 6.674449 27 C 8.706636 9.618968 9.369376 8.139040 7.046758 28 C 10.083623 11.000452 10.732921 9.484240 8.412846 29 C 10.820392 11.833974 11.694225 10.505099 9.356411 30 C 10.279629 11.387069 11.407668 10.316512 9.085682 31 C 8.923644 10.050473 10.126492 9.084978 7.826003 32 H 8.965947 9.529634 9.243923 8.345851 7.705025 33 H 8.978217 10.028557 10.214749 9.380408 8.252652 34 H 5.149233 6.027615 5.844136 4.703381 3.517877 35 H 6.802475 8.064207 8.377841 7.511495 6.139665 36 H 2.909840 4.235142 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286405 9.087077 8.705353 7.418598 6.423741 42 H 11.894952 12.899872 12.734357 11.525822 10.396849 43 H 10.990511 12.148163 12.253527 11.212331 9.951665 44 H 6.707991 7.877730 8.206675 7.445546 6.197715 45 H 5.310501 6.356020 6.568157 5.796714 4.630943 46 H 6.362718 7.338448 7.212609 6.061705 4.842000 47 H 6.749212 7.894664 8.044725 7.085119 5.784542 48 H 7.780692 8.868319 8.852736 7.736714 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711012 2.385958 1.380407 32 H 5.138665 5.137683 5.712920 6.259664 6.255227 33 H 3.393874 4.307470 4.737115 4.448483 3.557976 34 H 3.181744 3.591564 4.973218 5.854985 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038915 36 H 7.234985 8.256587 9.528852 9.938515 9.113529 37 H 8.326242 9.154236 10.513595 11.135752 10.472791 38 H 10.034489 10.646423 12.028816 12.830278 12.335234 39 H 8.101039 8.172772 9.469655 10.584651 10.536109 40 H 5.845633 6.097657 7.445858 8.444701 8.270182 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898888 4.197659 5.176224 5.237005 4.263442 45 H 3.443757 4.433341 5.668855 6.124759 5.451765 46 H 3.360041 3.611726 4.716615 5.485249 5.324343 47 H 3.995952 4.611065 5.522610 5.912991 5.448138 48 H 2.664145 3.038880 3.795288 4.214908 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717629 0.000000 33 H 2.932011 4.152755 0.000000 34 H 4.416204 5.388300 5.246254 0.000000 35 H 2.804265 7.004596 4.399256 3.488743 0.000000 36 H 7.763667 9.348752 8.016695 5.250520 5.199779 37 H 9.098716 9.414780 9.050789 5.696785 6.828833 38 H 10.984090 10.350967 10.832937 7.057624 8.936630 39 H 9.377334 8.350109 9.752888 4.963919 8.038061 40 H 7.067260 7.169749 7.724718 2.691015 5.585012 41 H 3.358322 5.064672 5.006757 3.154350 4.414026 42 H 3.376736 6.943249 5.222252 6.904329 5.947166 43 H 2.129381 6.933946 3.785057 6.532442 4.530475 44 H 2.971958 5.153376 2.541296 3.533733 2.451195 45 H 4.130997 4.682278 3.705200 2.395464 3.255553 46 H 4.353276 7.438497 6.391957 2.552893 3.054031 47 H 4.500949 8.579692 6.691634 3.837266 2.508573 48 H 3.199567 7.595286 5.774915 3.652587 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175884 8.844778 10.138229 7.348360 5.422644 42 H 10.993720 12.213756 13.900949 11.566660 9.466217 43 H 9.610342 11.099109 13.062650 11.485680 9.182409 44 H 5.522562 6.719484 8.685164 7.983144 5.777213 45 H 4.826439 5.503133 7.206604 6.318515 4.272275 46 H 5.800020 6.802142 8.358506 6.287297 3.970809 47 H 5.429691 6.936625 8.818330 7.499738 5.133074 48 H 6.718213 8.072403 9.857010 7.990494 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657634 6.246470 4.715561 0.000000 45 H 4.478329 7.181643 6.118505 1.767085 0.000000 46 H 3.371499 6.436914 6.187923 4.651643 4.331918 47 H 4.720205 6.816431 6.074739 4.766720 4.906398 48 H 3.315800 5.104000 4.705285 4.427657 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495199494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096678566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000015 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1363 9. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000076 0.000005705 0.000002211 2 9 0.000002889 0.000004348 0.000001996 3 9 -0.000002746 -0.000002432 -0.000001287 4 8 -0.000001086 -0.000001362 -0.000000688 5 7 0.000005134 -0.000001164 -0.000000290 6 7 0.000004719 -0.000003654 -0.000000666 7 7 0.000007254 -0.000003093 -0.000000459 8 7 -0.000001466 0.000001334 0.000000338 9 7 -0.000003705 -0.000007442 -0.000003347 10 6 0.000006226 -0.000005048 -0.000001036 11 6 0.000006233 -0.000000669 0.000000751 12 6 0.000003052 0.000000418 0.000000552 13 6 0.000000262 0.000000640 0.000000344 14 6 -0.000001185 0.000003154 0.000001111 15 6 -0.000004039 0.000003453 0.000000862 16 6 -0.000000778 0.000003108 0.000001159 17 6 -0.000000343 0.000004047 0.000001486 18 6 -0.000001026 0.000001701 0.000000512 19 6 -0.000003147 -0.000005909 -0.000002673 20 6 -0.000001609 -0.000000268 -0.000000272 21 6 -0.000000918 -0.000000008 -0.000000159 22 6 -0.000001367 -0.000001897 -0.000000940 23 6 -0.000002646 -0.000004021 -0.000001871 24 6 -0.000003445 -0.000004215 -0.000001987 25 6 -0.000002935 -0.000002339 -0.000001263 26 6 0.000000277 0.000000796 0.000000394 27 6 -0.000001170 -0.000000897 -0.000000581 28 6 -0.000001405 -0.000000786 -0.000000271 29 6 -0.000000034 0.000001025 0.000000324 30 6 0.000001401 0.000002779 0.000001112 31 6 0.000001264 0.000002750 0.000001252 32 1 0.000006640 -0.000006687 -0.000001823 33 1 0.000006902 0.000000879 0.000001210 34 1 -0.000001351 -0.000001157 -0.000000609 35 1 -0.000000150 0.000004796 0.000001822 36 1 0.000000121 0.000004876 0.000001908 37 1 0.000000166 0.000001549 0.000000625 38 1 -0.000000805 -0.000001717 -0.000000721 39 1 -0.000004451 -0.000005834 -0.000002805 40 1 -0.000003516 -0.000002512 -0.000001400 41 1 -0.000002337 -0.000002248 -0.000001187 42 1 -0.000000203 0.000001057 0.000000388 43 1 0.000002427 0.000004162 0.000001920 44 1 0.000004001 0.000002366 0.000001373 45 1 0.000003164 0.000000097 0.000000463 46 1 -0.000005064 0.000001765 0.000000073 47 1 -0.000005023 0.000005042 0.000001334 48 1 -0.000004258 0.000003512 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002803 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 0.000000059 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= 7.28D-12 DEPred=-2.34D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.87434845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Quartic linear search produced a step of -0.58210. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 -0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 0.00000 -0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 -0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 0.00000 2.08218 A65 2.09270 0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 0.00000 -0.00000 2.08363 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 -0.00000 -0.00000 -0.00000 -3.12098 D5 1.24384 0.00000 -0.00001 -0.00000 -0.00001 1.24383 D6 -0.85097 -0.00000 -0.00001 -0.00000 -0.00001 -0.85098 D7 -2.93424 -0.00000 -0.00001 -0.00000 -0.00001 -2.93425 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 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3.13376 D102 -0.00913 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 -0.00000 0.00000 -0.00000 3.13882 D105 0.02863 0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 -0.00000 0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.586725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103215 6.706995 2 9 0 -1.697900 11.030889 3.033313 3 9 0 2.321189 9.169577 -0.074194 4 8 0 1.177294 8.315292 4.492410 5 7 0 1.079631 11.286690 4.980748 6 7 0 2.365467 11.070326 5.325353 7 7 0 2.158499 13.025118 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577079 4.015025 12.028559 10 6 0 2.968285 12.140119 4.843962 11 6 0 0.977180 12.448413 4.315621 12 6 0 0.046913 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239532 14 6 0 -1.258146 8.319283 4.395900 15 6 0 -1.262544 7.089611 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170526 7.374874 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820743 4.525159 11.313045 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209390 6.270675 10.078581 22 6 0 0.686351 5.659773 10.934055 23 6 0 1.889812 5.153197 10.432539 24 6 0 2.181385 5.264876 9.070369 25 6 0 1.275717 5.875520 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995045 28 6 0 1.317747 9.627877 0.693663 29 6 0 0.424144 10.533352 0.153399 30 6 0 -0.604214 11.000355 0.960189 31 6 0 -0.697882 10.542419 2.259052 32 1 0 4.028991 12.289464 4.960042 33 1 0 0.037380 12.824341 3.946965 34 1 0 0.991750 7.853991 5.328311 35 1 0 -2.085139 8.975117 4.125329 36 1 0 -2.727351 7.232255 8.982044 37 1 0 -1.127613 6.672414 10.482502 38 1 0 0.464458 5.577839 11.987988 39 1 0 3.110704 4.872376 8.683962 40 1 0 1.494924 5.956753 7.169172 41 1 0 1.937661 8.464635 2.381736 42 1 0 0.534645 10.864782 -0.868136 43 1 0 -1.328735 11.713588 0.596329 44 1 0 -0.907557 10.831529 5.209478 45 1 0 0.199154 9.921059 6.243318 46 1 0 -0.412143 6.452172 3.721679 47 1 0 -2.178089 6.518172 3.627621 48 1 0 -1.197705 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382612 3.401855 5.619260 3.012843 0.000000 6 N 6.202023 4.665400 5.724502 3.113802 1.348681 7 N 7.487689 4.498633 5.767306 4.819122 2.185702 8 N 2.551100 5.225483 7.390686 2.793616 4.523582 9 N 9.328367 12.568301 13.214510 9.002488 10.430052 10 C 7.364417 5.126609 5.781965 4.237988 2.077032 11 C 6.296984 3.287817 5.641596 4.141738 1.342568 12 C 3.966839 2.903772 5.893347 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752974 3.991132 5.463722 2.909593 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243503 9.474281 4.990789 5.951772 18 C 2.538383 6.275042 8.760625 4.097411 5.467150 19 C 8.171579 11.458473 12.308102 7.974151 9.425908 20 C 3.975438 7.546968 9.488403 4.770952 6.242647 21 C 4.688189 8.631981 10.857546 6.108081 7.267041 22 C 6.059615 9.846587 11.669318 6.984812 8.201142 23 C 6.749029 10.107794 11.256502 6.766954 8.246100 24 C 6.283988 9.205532 9.944309 5.592043 7.362140 25 C 4.971898 7.896534 8.988366 4.458815 6.311320 26 C 5.204124 2.363726 3.615442 2.349641 2.869866 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602984 29 C 7.740951 3.611719 2.347437 4.930927 4.929552 30 C 6.833866 2.344125 3.602732 4.781205 4.368320 31 C 5.531242 1.355772 4.055061 3.669369 3.334835 32 H 8.283919 6.172000 6.163913 4.913746 3.115238 33 H 6.208881 2.657523 5.894303 4.682781 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132797 10.547816 6.047812 6.851418 37 H 4.410464 8.649390 11.383053 6.625168 7.512175 38 H 6.753030 10.705034 12.721802 8.011583 9.059295 39 H 7.106786 9.642603 9.787470 5.758546 7.680005 40 H 4.915183 7.283290 7.966888 3.581710 5.776668 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889352 43 H 7.269941 2.557587 4.499282 5.745263 5.020519 44 H 3.696810 2.323808 6.411246 3.345481 2.051440 45 H 3.624963 3.890330 6.706617 2.569226 2.057734 46 H 4.223787 4.805379 5.409625 2.567401 5.213752 47 H 3.538334 4.576942 6.401319 3.903344 5.931481 48 H 4.648440 3.724839 4.678733 3.271874 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688094 0.000000 9 N 9.807050 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863066 0.000000 11 C 2.201369 1.318663 5.760556 11.720533 2.082952 12 C 2.440317 3.587320 3.289164 9.910069 3.468046 13 C 3.198286 4.419696 2.953876 9.960634 4.224018 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889051 3.133081 10.287440 6.726707 16 C 4.971813 6.463477 1.301537 8.865643 6.189134 17 C 6.463542 8.097462 2.300814 7.744381 7.716033 18 C 5.740920 7.617432 1.376349 6.843734 7.045187 19 C 8.882507 11.095714 6.465056 1.159414 9.992918 20 C 6.220565 8.289059 2.455743 5.377781 7.515895 21 C 7.229088 9.254618 3.729607 4.819514 8.482289 22 C 7.971892 10.079861 4.867800 3.501348 9.181031 23 C 7.830837 10.036750 5.070825 2.586423 9.011791 24 C 6.911026 9.155715 4.228668 3.501567 8.108680 25 C 6.047407 8.245427 2.849237 4.820622 7.316371 26 C 3.621254 4.165706 4.409946 11.310339 4.258534 27 C 4.000662 4.543394 5.167415 11.524348 4.469954 28 C 4.962956 4.962431 6.510103 12.848679 5.124511 29 C 5.550333 5.068322 7.178616 13.908594 5.572768 30 C 5.280016 4.722873 6.658383 13.739973 5.398658 31 C 4.366349 4.258652 5.336319 12.503016 4.761847 32 H 2.094531 2.144697 6.883064 10.891946 1.077440 33 H 3.224362 2.147002 6.088917 12.467785 3.140536 34 H 3.497416 5.417411 1.961283 8.143396 4.744699 35 H 5.063384 5.866724 3.314892 10.914406 6.005894 36 H 7.351121 8.954528 3.340556 7.705690 8.582023 37 H 7.624921 9.511913 4.075901 5.620154 8.858064 38 H 8.841490 10.899546 5.825720 3.483165 10.018471 39 H 7.088739 9.347390 4.861796 3.484089 8.221068 40 H 5.505101 7.690766 2.492032 5.631990 6.768412 41 H 3.954431 4.918951 4.919414 10.749321 4.542458 42 H 6.461693 5.754145 8.247090 14.916444 6.338545 43 H 6.035279 5.191617 7.413518 14.629790 6.057120 44 H 3.283769 3.899717 3.763635 10.633745 4.107086 45 H 2.618470 4.195365 2.695699 8.930880 3.814513 46 H 5.622654 7.074750 2.924622 9.531937 6.711151 47 H 6.651940 7.841407 3.442840 10.486346 7.718221 48 H 5.879865 6.795545 4.132803 11.228145 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503807 1.499649 2.477763 17 C 7.054188 4.644506 4.772224 3.903889 4.682937 18 C 6.703041 4.263523 4.238386 3.656512 4.326011 19 C 10.730359 8.835944 8.881154 8.881419 9.192113 20 C 7.544424 5.242687 5.249811 4.912712 5.438185 21 C 8.531359 6.309998 6.508866 6.131032 6.725126 22 C 9.485456 7.381145 7.567837 7.321308 7.829410 23 C 9.563982 7.548618 7.585019 7.508313 7.869312 24 C 8.698330 6.686762 6.541378 6.558235 6.809047 25 C 7.652534 5.486595 5.287187 5.200071 5.508852 26 C 3.289663 2.527683 1.516852 2.516192 3.004263 27 C 4.022750 3.635859 2.525834 3.555050 3.567978 28 C 4.603258 4.771021 3.793505 4.696190 4.572092 29 C 4.614911 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702401 4.709084 5.898169 34 H 4.704727 2.636491 1.919519 2.479500 3.009344 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918797 5.584702 5.821966 4.936893 5.688615 37 H 8.707625 6.489528 6.815486 6.306818 7.009124 38 H 10.311783 8.253929 8.534802 8.253647 8.805280 39 H 9.001703 7.130983 6.869982 7.025347 7.144839 40 H 7.110025 4.979864 4.552389 4.566397 4.737573 41 H 4.531327 3.894747 2.722406 3.780366 3.654291 42 H 5.438296 6.153165 5.413616 6.115860 6.037379 43 H 4.437381 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272438 1.087349 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258216 6.734809 27 C 4.828118 7.187911 6.530276 10.534331 7.363074 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910536 12.682276 9.047105 31 C 4.500106 6.782035 6.560217 11.426413 7.714703 32 H 7.059226 8.501378 7.732734 10.104698 8.038702 33 H 5.474130 7.182619 7.017617 11.440396 8.010768 34 H 2.470336 4.214152 3.203507 7.088256 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102635 6.268691 9.801407 6.920514 42 H 7.580115 9.971410 9.579858 13.921143 10.586347 43 H 6.474605 8.684663 8.601620 13.555061 9.809002 44 H 3.044616 4.662550 4.599605 9.535410 5.744025 45 H 2.631768 3.929842 3.455210 7.854336 4.314542 46 H 2.745160 4.782394 4.140475 8.473120 5.014397 47 H 2.699092 4.526507 4.395804 9.382226 5.560872 48 H 3.427878 5.713617 5.374972 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885041 6.674444 27 C 8.706645 9.618977 9.369382 8.139041 7.046758 28 C 10.083632 11.000461 10.732928 9.484243 8.412848 29 C 10.820398 11.833980 11.694228 10.505099 9.356410 30 C 10.279632 11.387071 11.407666 10.316507 9.085677 31 C 8.923646 10.050473 10.126489 9.084970 7.825995 32 H 8.965999 9.529684 9.243951 8.345854 7.705027 33 H 8.978204 10.028541 10.214726 9.380381 8.252627 34 H 5.149242 6.027622 5.844138 4.703376 3.517871 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087089 8.705363 7.418603 6.423744 42 H 11.894958 12.899878 12.734361 11.525823 10.396850 43 H 10.990511 12.148162 12.253523 11.212324 9.951659 44 H 6.707979 7.877714 8.206649 7.445513 6.197683 45 H 5.310504 6.356016 6.568136 5.796680 4.630911 46 H 6.362724 7.338458 7.212626 6.061728 4.842021 47 H 6.749216 7.894672 8.044743 7.085145 5.784566 48 H 7.780696 8.868326 8.852749 7.736731 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138636 5.137648 5.712870 6.259607 6.255176 33 H 3.393906 4.307512 4.737161 4.448524 3.558005 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938518 9.113531 37 H 8.326251 9.154248 10.513606 11.135761 10.472797 38 H 10.034496 10.646434 12.028827 12.830285 12.335238 39 H 8.101030 8.172770 9.469655 10.584648 10.536101 40 H 5.845623 6.097652 7.445856 8.444697 8.270174 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360044 3.611731 4.716620 5.485255 5.324348 47 H 3.995952 4.611067 5.522612 5.912994 5.448141 48 H 2.664145 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717591 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416203 5.388309 5.246267 0.000000 35 H 2.804265 7.004586 4.399253 3.488744 0.000000 36 H 7.763669 9.348798 8.016682 5.250527 5.199778 37 H 9.098722 9.414849 9.050782 5.696798 6.828833 38 H 10.984092 10.351030 10.832924 7.057634 8.936630 39 H 9.377323 8.350091 9.752856 4.963909 8.038060 40 H 7.067249 7.169727 7.724689 2.690997 5.585012 41 H 3.358322 5.064646 5.006800 3.154352 4.414026 42 H 3.376736 6.943187 5.222293 6.904330 5.947167 43 H 2.129381 6.933892 3.785077 6.532442 4.530475 44 H 2.971963 5.153377 2.541288 3.533726 2.451193 45 H 4.130997 4.682285 3.705193 2.395457 3.255561 46 H 4.353280 7.438494 6.391977 2.552897 3.054031 47 H 4.500951 8.579686 6.691641 3.837270 2.508572 48 H 3.199570 7.595267 5.774935 3.652589 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844793 10.138244 7.348361 5.422641 42 H 10.993722 12.213765 13.900957 11.566659 9.466214 43 H 9.610343 11.099113 13.062651 11.485670 9.182400 44 H 5.522561 6.719482 8.685152 7.983105 5.777175 45 H 4.826461 5.503153 7.206607 6.318470 4.272230 46 H 5.800014 6.802142 8.358513 6.287325 3.970838 47 H 5.429682 6.936619 8.818334 7.499771 5.133108 48 H 6.718207 8.072402 9.857015 7.990515 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478324 7.181640 6.118504 1.767085 0.000000 46 H 3.371503 6.436920 6.187928 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766715 4.906404 48 H 3.315799 5.104004 4.705290 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496853233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098332241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000010 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3515 3314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2549 453. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000005732 0.000002236 2 9 0.000002871 0.000004310 0.000002035 3 9 -0.000002777 -0.000002421 -0.000001250 4 8 -0.000001043 -0.000001338 -0.000000666 5 7 0.000004712 -0.000001301 0.000000093 6 7 0.000004738 -0.000003731 -0.000000817 7 7 0.000007411 -0.000003167 -0.000000260 8 7 -0.000001449 0.000001225 0.000000416 9 7 -0.000003671 -0.000007451 -0.000003354 10 6 0.000006178 -0.000004671 -0.000001109 11 6 0.000006544 -0.000000802 0.000000339 12 6 0.000003104 0.000000525 0.000000615 13 6 0.000000254 0.000000722 0.000000375 14 6 -0.000001132 0.000003183 0.000001065 15 6 -0.000004056 0.000003397 0.000000816 16 6 -0.000000869 0.000003157 0.000001146 17 6 -0.000000204 0.000004030 0.000001521 18 6 -0.000001075 0.000001723 0.000000485 19 6 -0.000003061 -0.000006012 -0.000002522 20 6 -0.000001646 -0.000000234 -0.000000296 21 6 -0.000000883 0.000000003 -0.000000196 22 6 -0.000001497 -0.000001822 -0.000000857 23 6 -0.000002704 -0.000003973 -0.000001903 24 6 -0.000003437 -0.000004213 -0.000002174 25 6 -0.000002994 -0.000002332 -0.000001272 26 6 0.000000160 0.000000842 0.000000392 27 6 -0.000001201 -0.000000886 -0.000000562 28 6 -0.000001384 -0.000000724 -0.000000465 29 6 -0.000000067 0.000001008 0.000000414 30 6 0.000001408 0.000002735 0.000001169 31 6 0.000001386 0.000002699 0.000001144 32 1 0.000006578 -0.000006723 -0.000001786 33 1 0.000006858 0.000000875 0.000001171 34 1 -0.000001355 -0.000001188 -0.000000614 35 1 -0.000000137 0.000004791 0.000001817 36 1 0.000000132 0.000004876 0.000001882 37 1 0.000000184 0.000001573 0.000000632 38 1 -0.000000776 -0.000001707 -0.000000723 39 1 -0.000004429 -0.000005876 -0.000002799 40 1 -0.000003524 -0.000002541 -0.000001384 41 1 -0.000002305 -0.000002273 -0.000001148 42 1 -0.000000195 0.000001046 0.000000400 43 1 0.000002426 0.000004157 0.000001914 44 1 0.000004055 0.000002377 0.000001401 45 1 0.000003145 0.000000058 0.000000434 46 1 -0.000005061 0.000001769 0.000000074 47 1 -0.000005016 0.000005057 0.000001346 48 1 -0.000004255 0.000003515 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000031 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.86D-11 DEPred=-2.59D-11 R=-7.21D-01 Trust test=-7.21D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.18638191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -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 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.501584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103231 6.707001 2 9 0 -1.697908 11.030881 3.033303 3 9 0 2.321198 9.169579 -0.074187 4 8 0 1.177296 8.315303 4.492416 5 7 0 1.079622 11.286698 4.980751 6 7 0 2.365454 11.070341 5.325377 7 7 0 2.158495 13.025121 4.211849 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577076 4.015003 12.028547 10 6 0 2.968275 12.140131 4.843984 11 6 0 0.977177 12.448413 4.315610 12 6 0 0.046903 10.313820 5.240871 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258144 8.319282 4.395899 15 6 0 -1.262534 7.089608 3.487110 16 6 0 -1.427918 7.895403 5.824342 17 6 0 -2.170519 7.374889 8.072316 18 6 0 -0.877206 7.027846 7.795481 19 6 0 2.820741 4.525142 11.313036 20 6 0 0.069097 6.385301 8.712481 21 6 0 -0.209377 6.270693 10.078583 22 6 0 0.686363 5.659785 10.934056 23 6 0 1.889811 5.153186 10.432533 24 6 0 2.181374 5.264847 9.070359 25 6 0 1.275707 5.875498 8.223201 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221358 9.171554 1.995049 28 6 0 1.317752 9.627877 0.693666 29 6 0 0.424145 10.533345 0.153396 30 6 0 -0.604217 11.000346 0.960182 31 6 0 -0.697886 10.542413 2.259046 32 1 0 4.028979 12.289481 4.960079 33 1 0 0.037381 12.824334 3.946936 34 1 0 0.991751 7.854000 5.328316 35 1 0 -2.085139 8.975112 4.125325 36 1 0 -2.727341 7.232276 8.982052 37 1 0 -1.127589 6.672451 10.482509 38 1 0 0.464479 5.577865 11.987991 39 1 0 3.110683 4.872329 8.683947 40 1 0 1.494904 5.956717 7.169162 41 1 0 1.937668 8.464643 2.381744 42 1 0 0.534648 10.864773 -0.868140 43 1 0 -1.328741 11.713574 0.596318 44 1 0 -0.907567 10.831534 5.209469 45 1 0 0.199138 9.921069 6.243318 46 1 0 -0.412130 6.452173 3.721685 47 1 0 -2.178077 6.518164 3.627624 48 1 0 -1.197695 7.387431 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849581 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647017 4.215469 4.784576 0.000000 5 N 5.382597 3.401862 5.619262 3.012839 0.000000 6 N 6.202002 4.665412 5.724522 3.113804 1.348681 7 N 7.487676 4.498645 5.767303 4.819114 2.185702 8 N 2.551100 5.225487 7.390683 2.793616 4.523586 9 N 9.328367 12.568310 13.214502 9.002488 10.430065 10 C 7.364398 5.126623 5.781981 4.237985 2.077032 11 C 6.296974 3.287824 5.641584 4.141727 1.342568 12 C 3.966825 2.903773 5.893348 2.414962 1.442450 13 C 3.993443 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752983 3.991131 5.463722 2.909595 5.033113 16 C 1.731159 4.206427 7.104368 2.955923 4.301196 17 C 1.711866 6.243501 9.474279 4.990784 5.951760 18 C 2.538383 6.275044 8.760621 4.097409 5.467147 19 C 8.171579 11.458482 12.308094 7.974151 9.425919 20 C 3.975438 7.546972 9.488398 4.770949 6.242649 21 C 4.688189 8.631981 10.857537 6.108073 7.267029 22 C 6.059616 9.846589 11.669308 6.984805 8.201136 23 C 6.749029 10.107801 11.256495 6.766953 8.246108 24 C 6.283987 9.205543 9.944305 5.592049 7.362162 25 C 4.971897 7.896544 8.988364 4.458822 6.311340 26 C 5.204120 2.363726 3.615442 2.349641 2.869869 27 C 6.352219 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344076 4.021578 4.602987 29 C 7.740950 3.611719 2.347437 4.930927 4.929558 30 C 6.833863 2.344125 3.602732 4.781205 4.368328 31 C 5.531238 1.355772 4.055061 3.669369 3.334842 32 H 8.283898 6.172015 6.163939 4.913746 3.115238 33 H 6.208877 2.657522 5.894276 4.682768 2.125879 34 H 4.138685 4.753307 5.717099 0.972602 3.451368 35 H 2.844897 2.359798 6.090118 3.348670 4.011346 36 H 2.442362 7.132794 10.547813 6.047807 6.851403 37 H 4.410465 8.649385 11.383041 6.625155 7.512150 38 H 6.753031 10.705033 12.721791 8.011573 9.059281 39 H 7.106785 9.642618 9.787470 5.758557 7.680038 40 H 4.915180 7.283304 7.966891 3.581727 5.776703 41 H 6.501267 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889358 43 H 7.269938 2.557587 4.499282 5.745264 5.020527 44 H 3.696800 2.323806 6.411244 3.345481 2.051440 45 H 3.624942 3.890329 6.706619 2.569228 2.057734 46 H 4.223795 4.805378 5.409623 2.567402 5.213751 47 H 3.538348 4.576942 6.401319 3.903345 5.931481 48 H 4.648448 3.724838 4.678733 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688096 0.000000 9 N 9.807054 12.012301 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863070 0.000000 11 C 2.201369 1.318663 5.760561 11.720549 2.082952 12 C 2.440317 3.587320 3.289171 9.910084 3.468047 13 C 3.198291 4.419694 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008171 5.715093 15 C 5.691025 6.889050 3.133075 10.287427 6.726711 16 C 4.971807 6.463475 1.301537 8.865642 6.189130 17 C 6.463520 8.097450 2.300814 7.744381 7.716013 18 C 5.740907 7.617428 1.376349 6.843734 7.045176 19 C 8.882509 11.095723 6.465055 1.159414 9.992920 20 C 6.220557 8.289058 2.455743 5.377781 7.515888 21 C 7.229063 9.254604 3.729605 4.819514 8.482264 22 C 7.971871 10.079852 4.867799 3.501349 9.181011 23 C 7.830837 10.036756 5.070824 2.586423 9.011790 24 C 6.911044 9.155736 4.228668 3.501567 8.108698 25 C 6.047423 8.245446 2.849237 4.820622 7.316387 26 C 3.621268 4.165707 4.409947 11.310340 4.258545 27 C 4.000679 4.543391 5.167414 11.524345 4.469967 28 C 4.962976 4.962432 6.510102 12.848674 5.124528 29 C 5.550354 5.068328 7.178616 13.908593 5.572789 30 C 5.280035 4.722883 6.658385 13.739975 5.398678 31 C 4.366365 4.258660 5.336321 12.503021 4.761863 32 H 2.094531 2.144697 6.883061 10.891944 1.077440 33 H 3.224362 2.147002 6.088924 12.467806 3.140536 34 H 3.497416 5.417406 1.961282 8.143396 4.744697 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351094 8.954513 3.340556 7.705690 8.581998 37 H 7.624880 9.511885 4.075899 5.620155 8.858024 38 H 8.841460 10.899528 5.825719 3.483166 10.018441 39 H 7.088773 9.347424 4.861796 3.484089 8.221103 40 H 5.505138 7.690799 2.492032 5.631990 6.768447 41 H 3.954445 4.918944 4.919412 10.749314 4.542465 42 H 6.461715 5.754152 8.247089 14.916442 6.338568 43 H 6.035298 5.191631 7.413520 14.629795 6.057142 44 H 3.283768 3.899719 3.763647 10.633765 4.107086 45 H 2.618466 4.195365 2.695706 8.930899 3.814510 46 H 5.622657 7.074745 2.924614 9.531921 6.711152 47 H 6.651943 7.841407 3.442833 10.486330 7.718224 48 H 5.879875 6.795545 4.132798 11.228133 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054181 4.644498 4.772219 3.903889 4.682941 18 C 6.703042 4.263523 4.238385 3.656511 4.326009 19 C 10.730373 8.835958 8.881158 8.881418 9.192102 20 C 7.544429 5.242693 5.249811 4.912711 5.438179 21 C 8.531354 6.309994 6.508861 6.131030 6.725123 22 C 9.485455 7.381145 7.567833 7.321306 7.829405 23 C 9.563994 7.548630 7.585022 7.508311 7.869302 24 C 8.698353 6.686783 6.541385 6.558234 6.809032 25 C 7.652555 5.486616 5.287196 5.200070 5.508838 26 C 3.289656 2.527684 1.516853 2.516192 3.004263 27 C 4.022739 3.635860 2.525835 3.555050 3.567978 28 C 4.603248 4.771022 3.793505 4.696190 4.572092 29 C 4.614906 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081922 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118973 6.635846 7.563626 33 H 1.077243 2.824365 3.702391 4.709081 5.898161 34 H 4.704723 2.636494 1.919519 2.479499 3.009341 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918789 5.584692 5.821962 4.936893 5.688620 37 H 8.707607 6.489513 6.815476 6.306815 7.009126 38 H 10.311775 8.253924 8.534796 8.253645 8.805278 39 H 9.001736 7.131013 6.869995 7.025346 7.144821 40 H 7.110057 4.979895 4.552404 4.566396 4.737553 41 H 4.531314 3.894747 2.722406 3.780366 3.654292 42 H 5.438291 6.153166 5.413616 6.115859 6.037378 43 H 4.437384 5.042180 4.676268 5.095393 5.453635 44 H 2.639231 1.086291 2.183262 2.663871 4.134554 45 H 3.272441 1.087350 2.157229 2.846462 4.213115 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686160 3.498510 2.163458 1.088352 48 H 5.818376 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015035 2.496364 3.708428 1.398899 22 C 5.964674 4.392369 3.763906 2.446756 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140546 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828117 7.187908 6.530273 10.534328 7.363071 28 C 6.071574 8.466905 7.874883 11.877201 8.739270 29 C 6.522922 8.911646 8.507849 12.898826 9.517892 30 C 5.829169 8.135091 7.910536 12.682278 9.047106 31 C 4.500106 6.782033 6.560217 11.426417 7.714704 32 H 7.059221 8.501353 7.732720 10.104695 8.038690 33 H 5.474132 7.182621 7.017623 11.440415 8.010778 34 H 2.470334 4.214147 3.203503 7.088256 3.802754 35 H 2.117634 4.259900 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718483 2.721970 4.570561 2.155809 38 H 6.851475 5.050249 4.634620 2.667539 3.396652 39 H 6.157532 5.876052 4.619403 2.667717 3.397226 40 H 3.756318 4.032645 2.677032 4.580277 2.144398 41 H 4.847956 7.102631 6.268687 9.801400 6.920509 42 H 7.580115 9.971408 9.579857 13.921141 10.586345 43 H 6.474605 8.684661 8.601621 13.555065 9.809004 44 H 3.044619 4.662547 4.599611 9.535429 5.744037 45 H 2.631763 3.929827 3.455208 7.854353 4.314549 46 H 2.745160 4.782398 4.140472 8.473105 5.014389 47 H 2.699092 4.526514 4.395802 9.382211 5.560864 48 H 3.427878 5.713621 5.374970 10.150536 6.475047 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999571 7.885047 6.674449 27 C 8.706637 9.618970 9.369379 8.139042 7.046760 28 C 10.083625 11.000454 10.732924 9.484243 8.412849 29 C 10.820392 11.833975 11.694227 10.505101 9.356412 30 C 10.279628 11.387069 11.407668 10.316512 9.085683 31 C 8.923643 10.050472 10.126492 9.084978 7.826003 32 H 8.965966 9.529656 9.243944 8.345869 7.705041 33 H 8.978207 10.028548 10.214743 9.380405 8.252649 34 H 5.149234 6.027616 5.844137 4.703382 3.517878 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909840 4.235141 5.267315 5.289051 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286407 9.087080 8.705357 7.418602 6.423744 42 H 11.894952 12.899873 12.734359 11.525824 10.396851 43 H 10.990509 12.148161 12.253526 11.212331 9.951665 44 H 6.707982 7.877722 8.206666 7.445538 6.197707 45 H 5.310498 6.356016 6.568151 5.796707 4.630938 46 H 6.362720 7.338450 7.212613 6.061709 4.842004 47 H 6.749215 7.894668 8.044729 7.085124 5.784546 48 H 7.780694 8.868321 8.852738 7.736717 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138651 5.137666 5.712895 6.259636 6.255202 33 H 3.393889 4.307489 4.737136 4.448501 3.557988 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709682 3.938222 4.876685 4.949830 4.038915 36 H 7.234985 8.256588 9.528853 9.938515 9.113529 37 H 8.326241 9.154237 10.513596 11.135752 10.472789 38 H 10.034489 10.646425 12.028818 12.830278 12.335233 39 H 8.101040 8.172775 9.469658 10.584653 10.536110 40 H 5.845634 6.097660 7.445861 8.444703 8.270183 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360043 3.611730 4.716619 5.485253 5.324347 47 H 3.995952 4.611067 5.522612 5.912994 5.448140 48 H 2.664145 3.038881 3.795290 4.214911 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717611 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416204 5.388307 5.246261 0.000000 35 H 2.804265 7.004591 4.399253 3.488744 0.000000 36 H 7.763666 9.348767 8.016683 5.250521 5.199779 37 H 9.098714 9.414800 9.050776 5.696786 6.828832 38 H 10.984088 10.350990 10.832926 7.057625 8.936630 39 H 9.377334 8.350126 9.752888 4.963919 8.038061 40 H 7.067261 7.169761 7.724718 2.691014 5.585012 41 H 3.358322 5.064660 5.006777 3.154351 4.414026 42 H 3.376736 6.943218 5.222270 6.904329 5.947167 43 H 2.129381 6.933920 3.785065 6.532442 4.530476 44 H 2.971961 5.153377 2.541292 3.533730 2.451193 45 H 4.130997 4.682281 3.705197 2.395462 3.255557 46 H 4.353278 7.438497 6.391966 2.552893 3.054031 47 H 4.500950 8.579690 6.691636 3.837267 2.508572 48 H 3.199569 7.595278 5.774923 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844781 10.138232 7.348363 5.422647 42 H 10.993720 12.213756 13.900950 11.566663 9.466220 43 H 9.610341 11.099107 13.062648 11.485681 9.182410 44 H 5.522556 6.719475 8.685155 7.983136 5.777206 45 H 4.826443 5.503133 7.206601 6.318507 4.272269 46 H 5.800019 6.802143 8.358509 6.287302 3.970813 47 H 5.429691 6.936626 8.818333 7.499744 5.133080 48 H 6.718212 8.072404 9.857012 7.990498 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715564 0.000000 45 H 4.478326 7.181641 6.118505 1.767085 0.000000 46 H 3.371502 6.436918 6.187927 4.651641 4.331918 47 H 4.720206 6.816434 6.074741 4.766717 4.906400 48 H 3.315800 5.104003 4.705288 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495872329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097351359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2787 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 456. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000108 0.000005697 0.000002213 2 9 0.000002917 0.000004314 0.000002000 3 9 -0.000002752 -0.000002432 -0.000001280 4 8 -0.000001089 -0.000001355 -0.000000660 5 7 0.000004902 -0.000001288 -0.000000042 6 7 0.000004625 -0.000003646 -0.000000813 7 7 0.000007431 -0.000003067 -0.000000382 8 7 -0.000001508 0.000001328 0.000000278 9 7 -0.000003645 -0.000007472 -0.000003309 10 6 0.000006238 -0.000004881 -0.000001040 11 6 0.000006307 -0.000000852 0.000000597 12 6 0.000003114 0.000000537 0.000000581 13 6 0.000000237 0.000000759 0.000000337 14 6 -0.000001150 0.000003165 0.000001092 15 6 -0.000004051 0.000003405 0.000000832 16 6 -0.000000816 0.000003149 0.000001118 17 6 -0.000000313 0.000004038 0.000001526 18 6 -0.000001077 0.000001720 0.000000518 19 6 -0.000003312 -0.000005824 -0.000002794 20 6 -0.000001614 -0.000000255 -0.000000286 21 6 -0.000000861 -0.000000050 -0.000000086 22 6 -0.000001289 -0.000001934 -0.000000935 23 6 -0.000002657 -0.000004007 -0.000001854 24 6 -0.000003455 -0.000004228 -0.000001920 25 6 -0.000002894 -0.000002369 -0.000001243 26 6 0.000000196 0.000000834 0.000000353 27 6 -0.000001249 -0.000000868 -0.000000518 28 6 -0.000001388 -0.000000751 -0.000000393 29 6 -0.000000041 0.000001013 0.000000369 30 6 0.000001386 0.000002754 0.000001184 31 6 0.000001375 0.000002654 0.000001226 32 1 0.000006623 -0.000006706 -0.000001811 33 1 0.000006862 0.000000898 0.000001190 34 1 -0.000001326 -0.000001185 -0.000000609 35 1 -0.000000123 0.000004777 0.000001832 36 1 0.000000118 0.000004871 0.000001906 37 1 0.000000147 0.000001563 0.000000632 38 1 -0.000000797 -0.000001710 -0.000000768 39 1 -0.000004464 -0.000005831 -0.000002800 40 1 -0.000003516 -0.000002514 -0.000001414 41 1 -0.000002325 -0.000002265 -0.000001166 42 1 -0.000000196 0.000001056 0.000000384 43 1 0.000002419 0.000004172 0.000001908 44 1 0.000004089 0.000002352 0.000001392 45 1 0.000003153 0.000000099 0.000000413 46 1 -0.000005071 0.000001772 0.000000068 47 1 -0.000005017 0.000005050 0.000001340 48 1 -0.000004256 0.000003513 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002802 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 0.000000034 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -4.32D-11 DEPred=-4.50D-12 R= 9.60D+00 Trust test= 9.60D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.62634018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.295041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103206 6.706991 2 9 0 -1.697894 11.030894 3.033319 3 9 0 2.321184 9.169576 -0.074198 4 8 0 1.177293 8.315283 4.492405 5 7 0 1.079637 11.286686 4.980746 6 7 0 2.365477 11.070317 5.325333 7 7 0 2.158498 13.025117 4.211844 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577079 4.015038 12.028568 10 6 0 2.968291 12.140112 4.843942 11 6 0 0.977179 12.448414 4.315630 12 6 0 0.046920 10.313807 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262550 7.089613 3.487105 16 6 0 -1.427920 7.895399 5.824342 17 6 0 -2.170530 7.374864 8.072308 18 6 0 -0.877211 7.027838 7.795479 19 6 0 2.820744 4.525169 11.313052 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209399 6.270662 10.078579 22 6 0 0.686342 5.659764 10.934056 23 6 0 1.889812 5.153203 10.432544 24 6 0 2.181393 5.264894 9.070377 25 6 0 1.275723 5.875535 8.223215 26 6 0 0.192785 9.629638 2.811920 27 6 0 1.221351 9.171548 1.995042 28 6 0 1.317745 9.627878 0.693662 29 6 0 0.424144 10.533357 0.153401 30 6 0 -0.604211 11.000362 0.960194 31 6 0 -0.697879 10.542423 2.259056 32 1 0 4.028999 12.289454 4.960009 33 1 0 0.037376 12.824347 3.946989 34 1 0 0.991750 7.853985 5.328308 35 1 0 -2.085138 8.975121 4.125331 36 1 0 -2.727357 7.232242 8.982039 37 1 0 -1.127629 6.672389 10.482498 38 1 0 0.464443 5.577821 11.987986 39 1 0 3.110718 4.872406 8.683973 40 1 0 1.494936 5.956776 7.169180 41 1 0 1.937657 8.464629 2.381731 42 1 0 0.534645 10.864790 -0.868133 43 1 0 -1.328730 11.713599 0.596337 44 1 0 -0.907549 10.831524 5.209486 45 1 0 0.199167 9.921052 6.243318 46 1 0 -0.412150 6.452171 3.721675 47 1 0 -2.178097 6.518177 3.627619 48 1 0 -1.197712 7.387441 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849590 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647024 4.215469 4.784576 0.000000 5 N 5.382622 3.401849 5.619257 3.012847 0.000000 6 N 6.202039 4.665390 5.724484 3.113802 1.348681 7 N 7.487697 4.498622 5.767307 4.819130 2.185702 8 N 2.551100 5.225481 7.390688 2.793616 4.523581 9 N 9.328367 12.568296 13.214517 9.002490 10.430046 10 C 7.364430 5.126597 5.781949 4.237991 2.077032 11 C 6.296989 3.287810 5.641606 4.141747 1.342568 12 C 3.966848 2.903772 5.893347 2.414963 1.442451 13 C 3.993453 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752969 3.991133 5.463723 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955924 4.301200 17 C 1.711866 6.243504 9.474283 4.990792 5.951781 18 C 2.538383 6.275041 8.760627 4.097413 5.467153 19 C 8.171579 11.458469 12.308108 7.974153 9.425903 20 C 3.975438 7.546965 9.488407 4.770953 6.242647 21 C 4.688188 8.631982 10.857552 6.108087 7.267050 22 C 6.059615 9.846586 11.669325 6.984817 8.201148 23 C 6.749029 10.107790 11.256508 6.766955 8.246096 24 C 6.283988 9.205525 9.944312 5.592040 7.362128 25 C 4.971898 7.896527 8.988368 4.458811 6.311308 26 C 5.204126 2.363726 3.615442 2.349641 2.869864 27 C 6.352222 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021577 4.602980 29 C 7.740953 3.611719 2.347437 4.930927 4.929547 30 C 6.833868 2.344125 3.602732 4.781205 4.368314 31 C 5.531245 1.355772 4.055061 3.669369 3.334829 32 H 8.283935 6.171985 6.163888 4.913748 3.115238 33 H 6.208881 2.657522 5.894326 4.682793 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451371 35 H 2.844896 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132799 10.547817 6.047816 6.851428 37 H 4.410463 8.649394 11.383061 6.625177 7.512192 38 H 6.753029 10.705035 12.721811 8.011591 9.059306 39 H 7.106787 9.642594 9.787472 5.758540 7.679985 40 H 4.915184 7.283281 7.966887 3.581700 5.776647 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889346 43 H 7.269943 2.557587 4.499282 5.745264 5.020511 44 H 3.696815 2.323810 6.411248 3.345481 2.051440 45 H 3.624978 3.890332 6.706615 2.569226 2.057735 46 H 4.223782 4.805380 5.409626 2.567400 5.213753 47 H 3.538325 4.576943 6.401320 3.903343 5.931481 48 H 4.648435 3.724840 4.678734 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688094 0.000000 9 N 9.807053 12.012288 7.606812 0.000000 10 C 1.318932 1.355930 6.152132 10.863070 0.000000 11 C 2.201369 1.318663 5.760553 11.720525 2.082952 12 C 2.440317 3.587320 3.289159 9.910060 3.468047 13 C 3.198282 4.419698 2.953875 9.960632 4.224016 14 C 4.643563 5.818265 2.463258 10.008174 5.715089 15 C 5.691016 6.889051 3.133085 10.287449 6.726704 16 C 4.971818 6.463478 1.301537 8.865644 6.189138 17 C 6.463560 8.097470 2.300814 7.744381 7.716049 18 C 5.740931 7.617436 1.376349 6.843735 7.045197 19 C 8.882511 11.095712 6.465056 1.159414 9.992922 20 C 6.220575 8.289061 2.455743 5.377781 7.515904 21 C 7.229109 9.254630 3.729607 4.819514 8.482310 22 C 7.971910 10.079871 4.867801 3.501348 9.181050 23 C 7.830843 10.036749 5.070825 2.586423 9.011797 24 C 6.911018 9.155705 4.228669 3.501567 8.108673 25 C 6.047400 8.245418 2.849237 4.820622 7.316365 26 C 3.621242 4.165705 4.409946 11.310339 4.258523 27 C 4.000648 4.543396 5.167416 11.524352 4.469943 28 C 4.962938 4.962430 6.510105 12.848683 5.124494 29 C 5.550314 5.068315 7.178617 13.908596 5.572748 30 C 5.279999 4.722862 6.658383 13.739972 5.398639 31 C 4.366335 4.258644 5.336319 12.503015 4.761832 32 H 2.094531 2.144697 6.883068 10.891956 1.077440 33 H 3.224363 2.147002 6.088911 12.467772 3.140536 34 H 3.497417 5.417416 1.961283 8.143397 4.744703 35 H 5.063381 5.866720 3.314892 10.914407 6.005889 36 H 7.351141 8.954537 3.340556 7.705690 8.582041 37 H 7.624952 9.511933 4.075902 5.620153 8.858095 38 H 8.841515 10.899561 5.825721 3.483165 10.018497 39 H 7.088720 9.347372 4.861796 3.484090 8.221051 40 H 5.505080 7.690747 2.492031 5.631990 6.768393 41 H 3.954420 4.918957 4.919415 10.749326 4.542451 42 H 6.461673 5.754136 8.247091 14.916447 6.338523 43 H 6.035262 5.191603 7.413518 14.629788 6.057099 44 H 3.283770 3.899716 3.763627 10.633732 4.107086 45 H 2.618474 4.195365 2.695695 8.930868 3.814515 46 H 5.622651 7.074753 2.924628 9.531948 6.711150 47 H 6.651938 7.841406 3.442846 10.486357 7.718218 48 H 5.879858 6.795544 4.132807 11.228154 6.761075 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503807 1.499649 2.477763 17 C 7.054191 4.644512 4.772226 3.903889 4.682935 18 C 6.703041 4.263522 4.238386 3.656512 4.326013 19 C 10.730352 8.835936 8.881153 8.881421 9.192121 20 C 7.544421 5.242683 5.249811 4.912713 5.438189 21 C 8.531364 6.310001 6.508870 6.131033 6.725127 22 C 9.485458 7.381145 7.567839 7.321309 7.829414 23 C 9.563976 7.548611 7.585018 7.508314 7.869320 24 C 8.698317 6.686747 6.541373 6.558236 6.809057 25 C 7.652522 5.486581 5.287182 5.200072 5.508861 26 C 3.289668 2.527683 1.516853 2.516192 3.004264 27 C 4.022760 3.635859 2.525834 3.555050 3.567979 28 C 4.603266 4.771021 3.793505 4.696190 4.572093 29 C 4.614915 5.106161 4.334264 5.072575 5.081131 30 C 3.982035 4.384011 3.832055 4.406800 4.702409 31 C 3.266209 3.081920 2.546903 3.134063 3.707945 32 H 3.123155 4.454101 5.118965 6.635841 7.563615 33 H 1.077243 2.824366 3.702409 4.709086 5.898176 34 H 4.704733 2.636489 1.919518 2.479501 3.009346 35 H 4.634411 2.753578 2.157479 1.089607 2.153863 36 H 7.918801 5.584709 5.821970 4.936893 5.688611 37 H 8.707636 6.489538 6.815493 6.306819 7.009122 38 H 10.311789 8.253933 8.534807 8.253648 8.805282 39 H 9.001684 7.130963 6.869975 7.025348 7.144852 40 H 7.110006 4.979843 4.552379 4.566398 4.737586 41 H 4.531339 3.894746 2.722406 3.780366 3.654291 42 H 5.438300 6.153164 5.413616 6.115860 6.037381 43 H 4.437377 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087349 2.157230 2.846468 4.213119 46 H 6.183684 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818384 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835225 6.192006 5.722771 10.258216 6.734810 27 C 4.828118 7.187913 6.530278 10.534334 7.363076 28 C 6.071576 8.466909 7.874887 11.877209 8.739275 29 C 6.522923 8.911649 8.507852 12.898830 9.517895 30 C 5.829170 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782037 6.560217 11.426412 7.714703 32 H 7.059231 8.501397 7.732748 10.104709 8.038716 33 H 5.474128 7.182616 7.017611 11.440383 8.010760 34 H 2.470337 4.214156 3.203509 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102637 6.268693 9.801412 6.920517 42 H 7.580116 9.971411 9.579860 13.921146 10.586348 43 H 6.474606 8.684664 8.601620 13.555059 9.809001 44 H 3.044612 4.662550 4.599599 9.535397 5.744017 45 H 2.631772 3.929852 3.455211 7.854325 4.314538 46 H 2.745160 4.782391 4.140478 8.473131 5.014403 47 H 2.699092 4.526502 4.395806 9.382236 5.560877 48 H 3.427878 5.713615 5.374974 10.150556 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999571 7.885038 6.674440 27 C 8.706650 9.618983 9.369385 8.139041 7.046758 28 C 10.083637 11.000467 10.732931 9.484243 8.412848 29 C 10.820402 11.833984 11.694230 10.505098 9.356409 30 C 10.279635 11.387073 11.407666 10.316504 9.085674 31 C 8.923648 10.050475 10.126487 9.084966 7.825991 32 H 8.966026 9.529710 9.243962 8.345850 7.705024 33 H 8.978201 10.028535 10.214715 9.380365 8.252612 34 H 5.149247 6.027627 5.844139 4.703373 3.517867 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909836 4.235139 5.267316 5.289053 4.294313 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286423 9.087096 8.705368 7.418605 6.423745 42 H 11.894962 12.899883 12.734363 11.525823 10.396849 43 H 10.990513 12.148163 12.253521 11.212320 9.951655 44 H 6.707976 7.877709 8.206638 7.445496 6.197667 45 H 5.310508 6.356016 6.568126 5.796662 4.630894 46 H 6.362727 7.338463 7.212636 6.061741 4.842034 47 H 6.749216 7.894675 8.044752 7.085159 5.784580 48 H 7.780698 8.868330 8.852756 7.736741 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138623 5.137630 5.712846 6.259580 6.255151 33 H 3.393921 4.307532 4.737182 4.448543 3.558019 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949831 4.038916 36 H 7.234991 8.256593 9.528857 9.938519 9.113533 37 H 8.326258 9.154256 10.513614 11.135767 10.472802 38 H 10.034501 10.646441 12.028834 12.830291 12.335241 39 H 8.101024 8.172768 9.469654 10.584645 10.536096 40 H 5.845616 6.097648 7.445853 8.444693 8.270168 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197664 5.176231 5.237013 4.263450 45 H 3.443756 4.433336 5.668849 6.124755 5.451764 46 H 3.360044 3.611731 4.716621 5.485257 5.324350 47 H 3.995953 4.611067 5.522613 5.912996 5.448143 48 H 2.664145 3.038881 3.795291 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717573 0.000000 33 H 2.932046 4.152755 0.000000 34 H 4.416203 5.388312 5.246272 0.000000 35 H 2.804266 7.004581 4.399251 3.488745 0.000000 36 H 7.763670 9.348821 8.016678 5.250531 5.199777 37 H 9.098727 9.414887 9.050784 5.696807 6.828833 38 H 10.984095 10.351064 10.832921 7.057640 8.936630 39 H 9.377316 8.350075 9.752837 4.963902 8.038060 40 H 7.067242 7.169708 7.724670 2.690986 5.585011 41 H 3.358322 5.064634 5.006820 3.154353 4.414026 42 H 3.376736 6.943156 5.222312 6.904330 5.947167 43 H 2.129381 6.933867 3.785086 6.532442 4.530476 44 H 2.971965 5.153378 2.541284 3.533723 2.451192 45 H 4.130997 4.682288 3.705189 2.395454 3.255565 46 H 4.353281 7.438491 6.391985 2.552898 3.054031 47 H 4.500952 8.579682 6.691644 3.837272 2.508572 48 H 3.199572 7.595257 5.774944 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768756 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844802 10.138252 7.348360 5.422637 42 H 10.993723 12.213771 13.900963 11.566657 9.466212 43 H 9.610344 11.099118 13.062654 11.485664 9.182395 44 H 5.522562 6.719486 8.685150 7.983084 5.777154 45 H 4.826472 5.503166 7.206611 6.318446 4.272203 46 H 5.800011 6.802142 8.358517 6.287342 3.970855 47 H 5.429676 6.936615 8.818334 7.499789 5.133127 48 H 6.718204 8.072402 9.857017 7.990528 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715569 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371503 6.436922 6.187930 4.651638 4.331920 47 H 4.720206 6.816436 6.074744 4.766714 4.906406 48 H 3.315798 5.104006 4.705292 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497038483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098517468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000007 -0.000011 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000195 0.000005691 0.000002205 2 9 0.000002972 0.000004240 0.000001978 3 9 -0.000002689 -0.000002458 -0.000001327 4 8 -0.000001081 -0.000001323 -0.000000614 5 7 0.000004408 -0.000001220 0.000000291 6 7 0.000004483 -0.000003871 -0.000001020 7 7 0.000007467 -0.000003121 -0.000000132 8 7 -0.000001418 0.000001230 0.000000249 9 7 -0.000003575 -0.000007504 -0.000003288 10 6 0.000006332 -0.000004365 -0.000001156 11 6 0.000006678 -0.000001207 0.000000222 12 6 0.000003220 0.000000679 0.000000637 13 6 0.000000257 0.000000920 0.000000231 14 6 -0.000001113 0.000003215 0.000001114 15 6 -0.000004073 0.000003372 0.000000789 16 6 -0.000001073 0.000003253 0.000001022 17 6 -0.000000196 0.000004057 0.000001538 18 6 -0.000001183 0.000001679 0.000000693 19 6 -0.000003321 -0.000005870 -0.000002727 20 6 -0.000001650 -0.000000216 -0.000000290 21 6 -0.000000833 -0.000000037 -0.000000106 22 6 -0.000001416 -0.000001843 -0.000000880 23 6 -0.000002659 -0.000004005 -0.000001795 24 6 -0.000003442 -0.000004240 -0.000002101 25 6 -0.000002925 -0.000002367 -0.000001283 26 6 0.000000012 0.000000977 0.000000257 27 6 -0.000001447 -0.000000812 -0.000000289 28 6 -0.000001313 -0.000000757 -0.000000525 29 6 -0.000000156 0.000001090 0.000000368 30 6 0.000001285 0.000002714 0.000001433 31 6 0.000001659 0.000002458 0.000001208 32 1 0.000006580 -0.000006734 -0.000001760 33 1 0.000006904 0.000000868 0.000001173 34 1 -0.000001304 -0.000001202 -0.000000632 35 1 -0.000000085 0.000004731 0.000001846 36 1 0.000000144 0.000004863 0.000001886 37 1 0.000000173 0.000001599 0.000000624 38 1 -0.000000775 -0.000001689 -0.000000777 39 1 -0.000004445 -0.000005876 -0.000002811 40 1 -0.000003532 -0.000002545 -0.000001417 41 1 -0.000002265 -0.000002292 -0.000001155 42 1 -0.000000172 0.000001049 0.000000353 43 1 0.000002429 0.000004166 0.000001879 44 1 0.000004160 0.000002327 0.000001430 45 1 0.000003124 0.000000055 0.000000389 46 1 -0.000005079 0.000001771 0.000000060 47 1 -0.000005007 0.000005055 0.000001344 48 1 -0.000004254 0.000003494 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000059 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.41D-11 DEPred=-1.30D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.80604565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00003 -0.00003 -1.34739 D15 2.79723 -0.00000 0.00000 -0.00003 -0.00003 2.79720 D16 0.75026 -0.00000 0.00000 -0.00003 -0.00003 0.75023 D17 1.70801 -0.00000 0.00000 -0.00003 -0.00003 1.70799 D18 -0.43058 -0.00000 0.00000 -0.00003 -0.00003 -0.43061 D19 -2.47755 -0.00000 0.00000 -0.00003 -0.00003 -2.47758 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13048 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 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3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.561726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103240 6.707003 2 9 0 -1.697913 11.030876 3.033298 3 9 0 2.321202 9.169581 -0.074185 4 8 0 1.177297 8.315310 4.492420 5 7 0 1.079617 11.286702 4.980754 6 7 0 2.365445 11.070349 5.325395 7 7 0 2.158495 13.025122 4.211852 8 7 0 -0.480522 7.326298 6.511772 9 7 0 3.577075 4.014991 12.028539 10 6 0 2.968269 12.140138 4.844003 11 6 0 0.977177 12.448412 4.315604 12 6 0 0.046896 10.313824 5.240869 13 6 0 0.063476 9.133617 4.239534 14 6 0 -1.258143 8.319281 4.395899 15 6 0 -1.262528 7.089605 3.487111 16 6 0 -1.427917 7.895403 5.824342 17 6 0 -2.170515 7.374898 8.072319 18 6 0 -0.877204 7.027849 7.795481 19 6 0 2.820740 4.525133 11.313030 20 6 0 0.069098 6.385301 8.712480 21 6 0 -0.209368 6.270705 10.078585 22 6 0 0.686371 5.659795 10.934056 23 6 0 1.889811 5.153180 10.432529 24 6 0 2.181367 5.264830 9.070352 25 6 0 1.275700 5.875484 8.223196 26 6 0 0.192783 9.629641 2.811920 27 6 0 1.221359 9.171557 1.995050 28 6 0 1.317754 9.627877 0.693666 29 6 0 0.424145 10.533341 0.153394 30 6 0 -0.604220 11.000340 0.960178 31 6 0 -0.697888 10.542410 2.259043 32 1 0 4.028972 12.289491 4.960109 33 1 0 0.037385 12.824328 3.946917 34 1 0 0.991752 7.854005 5.328318 35 1 0 -2.085140 8.975108 4.125322 36 1 0 -2.727336 7.232289 8.982056 37 1 0 -1.127574 6.672475 10.482514 38 1 0 0.464493 5.577883 11.987993 39 1 0 3.110669 4.872300 8.683937 40 1 0 1.494892 5.956694 7.169155 41 1 0 1.937671 8.464649 2.381748 42 1 0 0.534647 10.864767 -0.868142 43 1 0 -1.328746 11.713565 0.596312 44 1 0 -0.907574 10.831538 5.209463 45 1 0 0.199128 9.921074 6.243317 46 1 0 -0.412122 6.452174 3.721688 47 1 0 -2.178069 6.518159 3.627625 48 1 0 -1.197688 7.387427 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849576 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647014 4.215468 4.784577 0.000000 5 N 5.382587 3.401867 5.619265 3.012836 0.000000 6 N 6.201988 4.665420 5.724538 3.113805 1.348681 7 N 7.487668 4.498654 5.767303 4.819107 2.185702 8 N 2.551100 5.225488 7.390682 2.793617 4.523588 9 N 9.328366 12.568314 13.214497 9.002487 10.430070 10 C 7.364385 5.126634 5.781996 4.237983 2.077032 11 C 6.296968 3.287829 5.641576 4.141720 1.342568 12 C 3.966816 2.903773 5.893349 2.414962 1.442450 13 C 3.993439 2.856061 4.868962 1.405054 2.493536 14 C 2.844652 3.066403 5.789332 2.437356 3.822664 15 C 3.752989 3.991131 5.463721 2.909595 5.033113 16 C 1.731159 4.206426 7.104368 2.955923 4.301194 17 C 1.711866 6.243498 9.474278 4.990782 5.951751 18 C 2.538383 6.275044 8.760620 4.097407 5.467144 19 C 8.171579 11.458485 12.308090 7.974150 9.425924 20 C 3.975438 7.546973 9.488396 4.770948 6.242648 21 C 4.688190 8.631979 10.857532 6.108068 7.267020 22 C 6.059616 9.846588 11.669303 6.984801 8.201129 23 C 6.749029 10.107804 11.256492 6.766952 8.246111 24 C 6.283986 9.205549 9.944305 5.592053 7.362174 25 C 4.971896 7.896550 8.988364 4.458826 6.311352 26 C 5.204117 2.363726 3.615442 2.349641 2.869872 27 C 6.352217 3.613471 2.343372 2.640446 3.661742 28 C 7.503062 4.066513 1.344076 4.021578 4.602991 29 C 7.740948 3.611719 2.347437 4.930927 4.929564 30 C 6.833860 2.344125 3.602732 4.781205 4.368334 31 C 5.531235 1.355772 4.055061 3.669369 3.334847 32 H 8.283883 6.172027 6.163962 4.913745 3.115238 33 H 6.208876 2.657523 5.894256 4.682758 2.125879 34 H 4.138683 4.753307 5.717098 0.972602 3.451366 35 H 2.844897 2.359798 6.090117 3.348670 4.011348 36 H 2.442362 7.132791 10.547812 6.047804 6.851392 37 H 4.410465 8.649379 11.383035 6.625146 7.512133 38 H 6.753032 10.705031 12.721784 8.011567 9.059270 39 H 7.106784 9.642627 9.787471 5.758565 7.680058 40 H 4.915179 7.283313 7.966894 3.581738 5.776723 41 H 6.501266 4.497501 2.583724 2.248423 3.931294 42 H 8.764895 4.498127 2.587625 5.970624 5.889364 43 H 7.269935 2.557587 4.499282 5.745263 5.020533 44 H 3.696793 2.323804 6.411242 3.345481 2.051440 45 H 3.624928 3.890328 6.706621 2.569228 2.057733 46 H 4.223801 4.805378 5.409623 2.567403 5.213750 47 H 3.538357 4.576941 6.401318 3.903345 5.931481 48 H 4.648453 3.724838 4.678733 3.271877 5.180254 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688097 0.000000 9 N 9.807052 12.012303 7.606810 0.000000 10 C 1.318932 1.355930 6.152127 10.863067 0.000000 11 C 2.201368 1.318663 5.760563 11.720556 2.082952 12 C 2.440317 3.587320 3.289175 9.910092 3.468047 13 C 3.198295 4.419693 2.953880 9.960639 4.224024 14 C 4.643569 5.818267 2.463256 10.008169 5.715095 15 C 5.691028 6.889050 3.133071 10.287419 6.726714 16 C 4.971803 6.463474 1.301537 8.865642 6.189127 17 C 6.463504 8.097442 2.300814 7.744381 7.715999 18 C 5.740898 7.617424 1.376349 6.843734 7.045168 19 C 8.882507 11.095725 6.465054 1.159414 9.992916 20 C 6.220549 8.289056 2.455742 5.377780 7.515880 21 C 7.229043 9.254592 3.729605 4.819514 8.482244 22 C 7.971855 10.079842 4.867798 3.501349 9.180994 23 C 7.830833 10.036757 5.070824 2.586423 9.011785 24 C 6.911053 9.155746 4.228668 3.501566 8.108706 25 C 6.047432 8.245456 2.849237 4.820621 7.316395 26 C 3.621279 4.165709 4.409948 11.310340 4.258554 27 C 4.000692 4.543391 5.167413 11.524342 4.469977 28 C 4.962992 4.962434 6.510101 12.848672 5.124543 29 C 5.550371 5.068335 7.178615 13.908592 5.572807 30 C 5.280050 4.722893 6.658385 13.739976 5.398695 31 C 4.366377 4.258668 5.336322 12.503022 4.761876 32 H 2.094531 2.144697 6.883057 10.891936 1.077440 33 H 3.224362 2.147002 6.088928 12.467817 3.140536 34 H 3.497416 5.417402 1.961282 8.143396 4.744694 35 H 5.063390 5.866732 3.314893 10.914407 6.005902 36 H 7.351075 8.954502 3.340556 7.705689 8.581980 37 H 7.624851 9.511865 4.075898 5.620155 8.857995 38 H 8.841437 10.899512 5.825718 3.483166 10.018417 39 H 7.088793 9.347443 4.861796 3.484089 8.221122 40 H 5.505160 7.690818 2.492033 5.631990 6.768467 41 H 3.954456 4.918939 4.919411 10.749310 4.542472 42 H 6.461732 5.754160 8.247089 14.916440 6.338587 43 H 6.035313 5.191643 7.413520 14.629797 6.057160 44 H 3.283767 3.899720 3.763654 10.633776 4.107086 45 H 2.618463 4.195365 2.695710 8.930909 3.814508 46 H 5.622660 7.074743 2.924609 9.531911 6.711153 47 H 6.651946 7.841408 3.442828 10.486319 7.718226 48 H 5.879881 6.795547 4.132794 11.228124 6.761096 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439258 1.547848 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866812 3.896902 2.549983 1.529058 0.000000 16 C 5.365692 2.892105 2.503806 1.499648 2.477764 17 C 7.054177 4.644492 4.772217 3.903889 4.682944 18 C 6.703042 4.263523 4.238384 3.656511 4.326007 19 C 10.730379 8.835965 8.881159 8.881416 9.192094 20 C 7.544431 5.242696 5.249812 4.912710 5.438175 21 C 8.531348 6.309990 6.508858 6.131029 6.725122 22 C 9.485452 7.381144 7.567831 7.321304 7.829402 23 C 9.563999 7.548636 7.585023 7.508310 7.869295 24 C 8.698365 6.686796 6.541391 6.558233 6.809023 25 C 7.652567 5.486629 5.287201 5.200069 5.508829 26 C 3.289652 2.527684 1.516852 2.516192 3.004263 27 C 4.022732 3.635860 2.525834 3.555050 3.567978 28 C 4.603242 4.771023 3.793505 4.696189 4.572091 29 C 4.614903 5.106164 4.334264 5.072573 5.081127 30 C 3.982036 4.384013 3.832055 4.406798 4.702405 31 C 3.266210 3.081922 2.546903 3.134061 3.707942 32 H 3.123155 4.454101 5.118977 6.635848 7.563630 33 H 1.077243 2.824365 3.702385 4.709080 5.898156 34 H 4.704719 2.636496 1.919520 2.479499 3.009339 35 H 4.634418 2.753577 2.157479 1.089607 2.153863 36 H 7.918784 5.584685 5.821958 4.936894 5.688624 37 H 8.707594 6.489502 6.815469 6.306814 7.009127 38 H 10.311768 8.253920 8.534792 8.253643 8.805276 39 H 9.001755 7.131031 6.870003 7.025345 7.144809 40 H 7.110076 4.979915 4.552414 4.566396 4.737541 41 H 4.531304 3.894747 2.722406 3.780366 3.654292 42 H 5.438289 6.153167 5.413616 6.115859 6.037377 43 H 4.437388 5.042180 4.676267 5.095391 5.453633 44 H 2.639233 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846460 4.213113 46 H 6.183669 4.175039 2.772093 2.157869 1.088363 47 H 6.752539 4.686160 3.498511 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015035 2.496364 3.708427 1.398899 22 C 5.964674 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257320 1.427009 2.791359 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140546 3.761303 2.479089 3.709133 1.398285 26 C 3.835223 6.191999 5.722768 10.258218 6.734809 27 C 4.828116 7.187906 6.530272 10.534326 7.363069 28 C 6.071574 8.466903 7.874882 11.877198 8.739268 29 C 6.522921 8.911644 8.507848 12.898826 9.517891 30 C 5.829168 8.135088 7.910535 12.682279 9.047106 31 C 4.500105 6.782031 6.560216 11.426419 7.714705 32 H 7.059217 8.501336 7.732708 10.104686 8.038678 33 H 5.474133 7.182622 7.017627 11.440425 8.010784 34 H 2.470334 4.214145 3.203502 7.088255 3.802753 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825383 2.718485 2.721970 4.570560 2.155809 38 H 6.851474 5.050249 4.634620 2.667538 3.396652 39 H 6.157532 5.876051 4.619403 2.667716 3.397226 40 H 3.756318 4.032643 2.677031 4.580277 2.144398 41 H 4.847956 7.102630 6.268686 9.801397 6.920507 42 H 7.580114 9.971406 9.579856 13.921140 10.586344 43 H 6.474604 8.684659 8.601620 13.555067 9.809004 44 H 3.044622 4.662545 4.599615 9.535439 5.744044 45 H 2.631759 3.929817 3.455206 7.854363 4.314552 46 H 2.745160 4.782400 4.140470 8.473096 5.014384 47 H 2.699092 4.526519 4.395800 9.382201 5.560860 48 H 3.427878 5.713623 5.374969 10.150528 6.475044 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015522 9.053861 8.999572 7.885050 6.674453 27 C 8.706633 9.618966 9.369377 8.139044 7.046762 28 C 10.083620 11.000450 10.732922 9.484244 8.412850 29 C 10.820389 11.833971 11.694226 10.505103 9.356414 30 C 10.279625 11.387066 11.407668 10.316516 9.085686 31 C 8.923640 10.050470 10.126493 9.084982 7.826007 32 H 8.965941 9.529632 9.243934 8.345874 7.705046 33 H 8.978208 10.028551 10.214752 9.380419 8.252662 34 H 5.149229 6.027612 5.844137 4.703385 3.517882 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909842 4.235142 5.267315 5.289050 4.294308 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286402 9.087074 8.705354 7.418602 6.423745 42 H 11.894949 12.899870 12.734358 11.525826 10.396853 43 H 10.990507 12.148160 12.253527 11.212334 9.951669 44 H 6.707983 7.877725 8.206676 7.445553 6.197722 45 H 5.310493 6.356015 6.568159 5.796724 4.630954 46 H 6.362717 7.338446 7.212604 6.061697 4.841992 47 H 6.749215 7.894665 8.044721 7.085111 5.784534 48 H 7.780692 8.868318 8.852732 7.736708 6.467168 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711012 2.385958 1.380407 32 H 5.138664 5.137681 5.712917 6.259660 6.255223 33 H 3.393876 4.307472 4.737118 4.448485 3.557977 34 H 3.181744 3.591564 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234983 8.256586 9.528851 9.938513 9.113526 37 H 8.326235 9.154230 10.513589 11.135745 10.472783 38 H 10.034484 10.646419 12.028812 12.830273 12.335229 39 H 8.101046 8.172779 9.469662 10.584657 10.536116 40 H 5.845641 6.097665 7.445866 8.444708 8.270189 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197659 5.176224 5.237005 4.263442 45 H 3.443757 4.433340 5.668855 6.124758 5.451765 46 H 3.360043 3.611729 4.716618 5.485252 5.324346 47 H 3.995952 4.611066 5.522611 5.912993 5.448139 48 H 2.664145 3.038881 3.795289 4.214910 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717627 0.000000 33 H 2.932012 4.152755 0.000000 34 H 4.416203 5.388304 5.246256 0.000000 35 H 2.804265 7.004596 4.399254 3.488744 0.000000 36 H 7.763663 9.348746 8.016684 5.250519 5.199779 37 H 9.098708 9.414764 9.050771 5.696779 6.828831 38 H 10.984084 10.350958 10.832926 7.057620 8.936629 39 H 9.377341 8.350144 9.752907 4.963926 8.038062 40 H 7.067268 7.169781 7.724736 2.691026 5.585013 41 H 3.358322 5.064672 5.006760 3.154350 4.414026 42 H 3.376736 6.943245 5.222255 6.904329 5.947166 43 H 2.129381 6.933942 3.785058 6.532442 4.530474 44 H 2.971959 5.153376 2.541295 3.533733 2.451195 45 H 4.130997 4.682278 3.705199 2.395465 3.255554 46 H 4.353278 7.438499 6.391959 2.552890 3.054031 47 H 4.500949 8.579693 6.691633 3.837265 2.508573 48 H 3.199569 7.595287 5.774916 3.652585 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263625 0.000000 38 H 4.686201 2.449342 0.000000 39 H 6.304024 4.943502 4.291489 0.000000 40 H 4.768748 4.285793 4.942309 2.466012 0.000000 41 H 8.175883 8.844773 10.138225 7.348366 5.422652 42 H 10.993718 12.213750 13.900945 11.566667 9.466224 43 H 9.610339 11.099101 13.062645 11.485687 9.182416 44 H 5.522553 6.719469 8.685155 7.983155 5.777226 45 H 4.826432 5.503119 7.206595 6.318530 4.272293 46 H 5.800023 6.802144 8.358506 6.287287 3.970797 47 H 5.429697 6.936631 8.818333 7.499727 5.133061 48 H 6.718216 8.072405 9.857009 7.990486 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940923 2.517403 0.000000 44 H 4.657634 6.246470 4.715561 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371502 6.436917 6.187925 4.651642 4.331917 47 H 4.720206 6.816433 6.074739 4.766719 4.906398 48 H 3.315800 5.104002 4.705287 4.427658 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495877150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097356205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000010 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3249. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2723 401. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000082 0.000005696 0.000002224 2 9 0.000002840 0.000004369 0.000002023 3 9 -0.000002797 -0.000002411 -0.000001241 4 8 -0.000001072 -0.000001369 -0.000000678 5 7 0.000005217 -0.000001212 -0.000000286 6 7 0.000004729 -0.000003609 -0.000000630 7 7 0.000007329 -0.000003092 -0.000000495 8 7 -0.000001469 0.000001345 0.000000262 9 7 -0.000003714 -0.000007438 -0.000003350 10 6 0.000006191 -0.000005125 -0.000000996 11 6 0.000006095 -0.000000656 0.000000760 12 6 0.000003106 0.000000461 0.000000562 13 6 0.000000223 0.000000620 0.000000383 14 6 -0.000001168 0.000003153 0.000001110 15 6 -0.000004040 0.000003440 0.000000853 16 6 -0.000000750 0.000003108 0.000001212 17 6 -0.000000395 0.000004057 0.000001493 18 6 -0.000001047 0.000001742 0.000000457 19 6 -0.000003183 -0.000005877 -0.000002719 20 6 -0.000001589 -0.000000275 -0.000000302 21 6 -0.000000919 -0.000000030 -0.000000067 22 6 -0.000001279 -0.000001953 -0.000000945 23 6 -0.000002657 -0.000004013 -0.000001897 24 6 -0.000003456 -0.000004220 -0.000001893 25 6 -0.000002868 -0.000002369 -0.000001263 26 6 0.000000337 0.000000725 0.000000425 27 6 -0.000001135 -0.000000904 -0.000000648 28 6 -0.000001405 -0.000000769 -0.000000313 29 6 0.000000011 0.000000979 0.000000355 30 6 0.000001405 0.000002800 0.000001040 31 6 0.000001237 0.000002784 0.000001229 32 1 0.000006644 -0.000006704 -0.000001822 33 1 0.000006853 0.000000915 0.000001184 34 1 -0.000001361 -0.000001151 -0.000000612 35 1 -0.000000144 0.000004796 0.000001815 36 1 0.000000109 0.000004874 0.000001916 37 1 0.000000144 0.000001552 0.000000625 38 1 -0.000000809 -0.000001716 -0.000000739 39 1 -0.000004470 -0.000005819 -0.000002799 40 1 -0.000003521 -0.000002502 -0.000001408 41 1 -0.000002349 -0.000002244 -0.000001184 42 1 -0.000000206 0.000001055 0.000000401 43 1 0.000002424 0.000004167 0.000001917 44 1 0.000004005 0.000002375 0.000001383 45 1 0.000003161 0.000000104 0.000000436 46 1 -0.000005060 0.000001767 0.000000075 47 1 -0.000005022 0.000005053 0.000001341 48 1 -0.000004257 0.000003519 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000070 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= 6.37D-12 DEPred=-2.56D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.79643765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-03 Quartic linear search produced a step of -0.55916. Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 0.00000 -0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.748627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103221 6.706996 2 9 0 -1.697902 11.030886 3.033310 3 9 0 2.321192 9.169578 -0.074192 4 8 0 1.177295 8.315295 4.492412 5 7 0 1.079628 11.286693 4.980749 6 7 0 2.365463 11.070331 5.325359 7 7 0 2.158496 13.025120 4.211848 8 7 0 -0.480522 7.326301 6.511774 9 7 0 3.577077 4.015017 12.028555 10 6 0 2.968281 12.140123 4.843968 11 6 0 0.977177 12.448413 4.315619 12 6 0 0.046910 10.313814 5.240872 13 6 0 0.063478 9.133611 4.239532 14 6 0 -1.258145 8.319282 4.395899 15 6 0 -1.262540 7.089609 3.487108 16 6 0 -1.427918 7.895401 5.824342 17 6 0 -2.170523 7.374879 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820742 4.525153 11.313042 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209385 6.270682 10.078582 22 6 0 0.686355 5.659778 10.934056 23 6 0 1.889811 5.153193 10.432537 24 6 0 2.181381 5.264865 9.070366 25 6 0 1.275713 5.875512 8.223207 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221355 9.171552 1.995046 28 6 0 1.317749 9.627878 0.693664 29 6 0 0.424144 10.533350 0.153398 30 6 0 -0.604215 11.000352 0.960187 31 6 0 -0.697883 10.542417 2.259050 32 1 0 4.028986 12.289471 4.960052 33 1 0 0.037379 12.824339 3.946958 34 1 0 0.991751 7.853993 5.328312 35 1 0 -2.085139 8.975115 4.125327 36 1 0 -2.727348 7.232263 8.982047 37 1 0 -1.127604 6.672428 10.482505 38 1 0 0.464465 5.577849 11.987989 39 1 0 3.110696 4.872358 8.683957 40 1 0 1.494916 5.956739 7.169169 41 1 0 1.937664 8.464637 2.381738 42 1 0 0.534646 10.864780 -0.868137 43 1 0 -1.328737 11.713584 0.596326 44 1 0 -0.907560 10.831530 5.209476 45 1 0 0.199150 9.921061 6.243318 46 1 0 -0.412138 6.452172 3.721681 47 1 0 -2.178084 6.518169 3.627622 48 1 0 -1.197701 7.387435 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382606 3.401857 5.619260 3.012842 0.000000 6 N 6.202016 4.665403 5.724507 3.113803 1.348681 7 N 7.487683 4.498636 5.767305 4.819121 2.185702 8 N 2.551100 5.225484 7.390685 2.793616 4.523584 9 N 9.328367 12.568304 13.214509 9.002489 10.430057 10 C 7.364410 5.126612 5.781969 4.237987 2.077032 11 C 6.296979 3.287818 5.641594 4.141735 1.342568 12 C 3.966833 2.903772 5.893348 2.414963 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752978 3.991132 5.463723 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301197 17 C 1.711866 6.243501 9.474281 4.990788 5.951767 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458476 12.308100 7.974151 9.425913 20 C 3.975438 7.546969 9.488402 4.770951 6.242648 21 C 4.688189 8.631980 10.857543 6.108078 7.267037 22 C 6.059616 9.846587 11.669315 6.984810 8.201140 23 C 6.749029 10.107796 11.256501 6.766954 8.246103 24 C 6.283987 9.205535 9.944309 5.592046 7.362149 25 C 4.971897 7.896537 8.988366 4.458818 6.311328 26 C 5.204122 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021577 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833864 2.344125 3.602732 4.781205 4.368322 31 C 5.531240 1.355772 4.055061 3.669369 3.334837 32 H 8.283912 6.172003 6.163920 4.913747 3.115238 33 H 6.208877 2.657523 5.894297 4.682778 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451369 35 H 2.844896 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132795 10.547815 6.047811 6.851412 37 H 4.410464 8.649387 11.383049 6.625163 7.512165 38 H 6.753030 10.705033 12.721799 8.011580 9.059290 39 H 7.106786 9.642608 9.787472 5.758551 7.680018 40 H 4.915182 7.283295 7.966890 3.581717 5.776682 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889353 43 H 7.269939 2.557587 4.499282 5.745263 5.020520 44 H 3.696805 2.323808 6.411246 3.345481 2.051440 45 H 3.624956 3.890330 6.706618 2.569227 2.057734 46 H 4.223790 4.805379 5.409625 2.567401 5.213752 47 H 3.538339 4.576942 6.401319 3.903344 5.931481 48 H 4.648443 3.724839 4.678734 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807053 12.012295 7.606811 0.000000 10 C 1.318932 1.355930 6.152131 10.863069 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691021 6.889051 3.133079 10.287435 6.726709 16 C 4.971811 6.463476 1.301537 8.865643 6.189133 17 C 6.463535 8.097457 2.300814 7.744381 7.716027 18 C 5.740917 7.617431 1.376349 6.843734 7.045184 19 C 8.882510 11.095718 6.465056 1.159414 9.992920 20 C 6.220564 8.289059 2.455743 5.377781 7.515894 21 C 7.229080 9.254613 3.729606 4.819514 8.482281 22 C 7.971886 10.079858 4.867800 3.501348 9.181026 23 C 7.830839 10.036753 5.070825 2.586423 9.011793 24 C 6.911034 9.155724 4.228668 3.501567 8.108689 25 C 6.047415 8.245435 2.849237 4.820622 7.316379 26 C 3.621257 4.165706 4.409947 11.310339 4.258536 27 C 4.000667 4.543394 5.167415 11.524347 4.469958 28 C 4.962961 4.962432 6.510103 12.848678 5.124515 29 C 5.550338 5.068324 7.178616 13.908594 5.572773 30 C 5.280020 4.722876 6.658384 13.739974 5.398663 31 C 4.366352 4.258654 5.336320 12.503018 4.761851 32 H 2.094531 2.144697 6.883064 10.891949 1.077440 33 H 3.224362 2.147002 6.088919 12.467792 3.140536 34 H 3.497416 5.417410 1.961283 8.143396 4.744699 35 H 5.063385 5.866725 3.314893 10.914406 6.005895 36 H 7.351112 8.954521 3.340556 7.705690 8.582014 37 H 7.624908 9.511902 4.075901 5.620154 8.858051 38 H 8.841481 10.899539 5.825720 3.483165 10.018462 39 H 7.088753 9.347405 4.861796 3.484089 8.221084 40 H 5.505116 7.690780 2.492032 5.631990 6.768427 41 H 3.954435 4.918950 4.919413 10.749319 4.542460 42 H 6.461698 5.754147 8.247090 14.916444 6.338551 43 H 6.035284 5.191620 7.413518 14.629792 6.057125 44 H 3.283769 3.899718 3.763638 10.633751 4.107086 45 H 2.618469 4.195365 2.695701 8.930886 3.814512 46 H 5.622655 7.074749 2.924619 9.531931 6.711152 47 H 6.651941 7.841407 3.442838 10.486340 7.718222 48 H 5.879868 6.795545 4.132801 11.228141 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054184 4.644503 4.772222 3.903889 4.682939 18 C 6.703041 4.263522 4.238385 3.656512 4.326010 19 C 10.730364 8.835949 8.881156 8.881419 9.192109 20 C 7.544425 5.242689 5.249811 4.912712 5.438183 21 C 8.531356 6.309996 6.508864 6.131031 6.725125 22 C 9.485455 7.381144 7.567836 7.321307 7.829409 23 C 9.563986 7.548622 7.585020 7.508312 7.869309 24 C 8.698338 6.686769 6.541381 6.558235 6.809042 25 C 7.652542 5.486602 5.287191 5.200071 5.508847 26 C 3.289661 2.527683 1.516852 2.516192 3.004264 27 C 4.022748 3.635859 2.525834 3.555050 3.567978 28 C 4.603256 4.771021 3.793505 4.696190 4.572092 29 C 4.614910 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824365 3.702399 4.709083 5.898167 34 H 4.704727 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918793 5.584698 5.821965 4.936893 5.688617 37 H 8.707617 6.489522 6.815483 6.306817 7.009125 38 H 10.311779 8.253927 8.534800 8.253646 8.805279 39 H 9.001716 7.130993 6.869987 7.025347 7.144833 40 H 7.110038 4.979875 4.552395 4.566397 4.737566 41 H 4.531324 3.894747 2.722406 3.780366 3.654292 42 H 5.438295 6.153165 5.413616 6.115860 6.037380 43 H 4.437382 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846464 4.213117 46 H 6.183678 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734809 27 C 4.828117 7.187910 6.530275 10.534330 7.363073 28 C 6.071575 8.466906 7.874885 11.877204 8.739272 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682276 9.047106 31 C 4.500105 6.782034 6.560217 11.426415 7.714703 32 H 7.059225 8.501370 7.732731 10.104700 8.038700 33 H 5.474130 7.182618 7.017618 11.440402 8.010770 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117633 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801405 6.920513 42 H 7.580115 9.971409 9.579858 13.921143 10.586346 43 H 6.474605 8.684661 8.601620 13.555062 9.809002 44 H 3.044616 4.662547 4.599606 9.535415 5.744028 45 H 2.631766 3.929837 3.455209 7.854341 4.314544 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699092 4.526510 4.395804 9.382220 5.560870 48 H 3.427878 5.713619 5.374972 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053867 8.999571 7.885044 6.674446 27 C 8.706642 9.618975 9.369382 8.139042 7.046760 28 C 10.083630 11.000459 10.732927 9.484244 8.412849 29 C 10.820396 11.833978 11.694228 10.505100 9.356411 30 C 10.279630 11.387070 11.407667 10.316509 9.085679 31 C 8.923644 10.050473 10.126490 9.084973 7.825998 32 H 8.965989 9.529677 9.243951 8.345862 7.705035 33 H 8.978203 10.028541 10.214731 9.380389 8.252634 34 H 5.149239 6.027621 5.844138 4.703379 3.517874 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087086 8.705362 7.418604 6.423745 42 H 11.894956 12.899877 12.734361 11.525824 10.396851 43 H 10.990510 12.148161 12.253524 11.212326 9.951661 44 H 6.707979 7.877715 8.206654 7.445521 6.197691 45 H 5.310501 6.356015 6.568140 5.796689 4.630920 46 H 6.362723 7.338455 7.212622 6.061722 4.842015 47 H 6.749216 7.894671 8.044738 7.085137 5.784559 48 H 7.780695 8.868324 8.852745 7.736727 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138640 5.137652 5.712876 6.259614 6.255182 33 H 3.393902 4.307507 4.737155 4.448518 3.558001 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234988 8.256590 9.528854 9.938517 9.113530 37 H 8.326247 9.154244 10.513603 11.135757 10.472793 38 H 10.034493 10.646431 12.028824 12.830283 12.335235 39 H 8.101034 8.172773 9.469658 10.584651 10.536105 40 H 5.845627 6.097656 7.445859 8.444700 8.270178 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263446 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360044 3.611731 4.716620 5.485255 5.324348 47 H 3.995952 4.611067 5.522613 5.912995 5.448141 48 H 2.664146 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932032 4.152755 0.000000 34 H 4.416203 5.388309 5.246265 0.000000 35 H 2.804265 7.004588 4.399253 3.488744 0.000000 36 H 7.763667 9.348788 8.016679 5.250526 5.199778 37 H 9.098719 9.414833 9.050777 5.696794 6.828832 38 H 10.984090 10.351018 10.832922 7.057631 8.936630 39 H 9.377327 8.350107 9.752868 4.963913 8.038061 40 H 7.067254 7.169742 7.724700 2.691004 5.585012 41 H 3.358322 5.064650 5.006795 3.154351 4.414026 42 H 3.376736 6.943194 5.222288 6.904329 5.947167 43 H 2.129381 6.933899 3.785074 6.532442 4.530475 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705194 2.395458 3.255560 46 H 4.353280 7.438495 6.391974 2.552895 3.054031 47 H 4.500951 8.579687 6.691640 3.837269 2.508572 48 H 3.199571 7.595270 5.774933 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844789 10.138240 7.348363 5.422644 42 H 10.993721 12.213761 13.900955 11.566662 9.466217 43 H 9.610342 11.099110 13.062649 11.485675 9.182404 44 H 5.522557 6.719478 8.685151 7.983115 5.777186 45 H 4.826454 5.503145 7.206604 6.318483 4.272243 46 H 5.800016 6.802143 8.358512 6.287317 3.970829 47 H 5.429686 6.936622 8.818334 7.499761 5.133098 48 H 6.718209 8.072403 9.857014 7.990509 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371503 6.436920 6.187928 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766716 4.906403 48 H 3.315799 5.104004 4.705290 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496764541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098243552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000006 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1992 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3084 1615. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000005728 0.000002230 2 9 0.000002854 0.000004320 0.000002047 3 9 -0.000002801 -0.000002410 -0.000001232 4 8 -0.000001051 -0.000001338 -0.000000658 5 7 0.000004837 -0.000001290 0.000000107 6 7 0.000004692 -0.000003698 -0.000000863 7 7 0.000007410 -0.000003084 -0.000000304 8 7 -0.000001460 0.000001235 0.000000404 9 7 -0.000003682 -0.000007443 -0.000003363 10 6 0.000006181 -0.000004812 -0.000001032 11 6 0.000006435 -0.000000841 0.000000359 12 6 0.000003134 0.000000563 0.000000621 13 6 0.000000258 0.000000701 0.000000390 14 6 -0.000001137 0.000003179 0.000001065 15 6 -0.000004057 0.000003395 0.000000820 16 6 -0.000000853 0.000003145 0.000001175 17 6 -0.000000229 0.000004036 0.000001526 18 6 -0.000001055 0.000001732 0.000000435 19 6 -0.000003059 -0.000006013 -0.000002521 20 6 -0.000001639 -0.000000237 -0.000000293 21 6 -0.000000891 -0.000000002 -0.000000177 22 6 -0.000001475 -0.000001836 -0.000000859 23 6 -0.000002704 -0.000003970 -0.000001920 24 6 -0.000003443 -0.000004211 -0.000002152 25 6 -0.000002970 -0.000002340 -0.000001274 26 6 0.000000202 0.000000806 0.000000399 27 6 -0.000001187 -0.000000888 -0.000000588 28 6 -0.000001372 -0.000000732 -0.000000469 29 6 -0.000000053 0.000000996 0.000000423 30 6 0.000001409 0.000002749 0.000001132 31 6 0.000001362 0.000002717 0.000001144 32 1 0.000006600 -0.000006712 -0.000001792 33 1 0.000006851 0.000000891 0.000001165 34 1 -0.000001354 -0.000001181 -0.000000617 35 1 -0.000000136 0.000004796 0.000001814 36 1 0.000000125 0.000004873 0.000001892 37 1 0.000000178 0.000001574 0.000000632 38 1 -0.000000778 -0.000001708 -0.000000722 39 1 -0.000004433 -0.000005870 -0.000002797 40 1 -0.000003527 -0.000002537 -0.000001383 41 1 -0.000002315 -0.000002267 -0.000001148 42 1 -0.000000196 0.000001047 0.000000402 43 1 0.000002425 0.000004158 0.000001915 44 1 0.000004044 0.000002370 0.000001399 45 1 0.000003142 0.000000063 0.000000422 46 1 -0.000005061 0.000001770 0.000000074 47 1 -0.000005017 0.000005060 0.000001347 48 1 -0.000004253 0.000003518 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002803 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 0.000000028 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-12 DEPred=-2.75D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.04072187D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00912 0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.772738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103230 6.707000 2 9 0 -1.697907 11.030882 3.033304 3 9 0 2.321199 9.169580 -0.074188 4 8 0 1.177296 8.315301 4.492416 5 7 0 1.079622 11.286697 4.980751 6 7 0 2.365455 11.070340 5.325372 7 7 0 2.158492 13.025122 4.211849 8 7 0 -0.480522 7.326299 6.511774 9 7 0 3.577076 4.015004 12.028548 10 6 0 2.968274 12.140131 4.843980 11 6 0 0.977174 12.448414 4.315613 12 6 0 0.046904 10.313818 5.240871 13 6 0 0.063477 9.133613 4.239533 14 6 0 -1.258144 8.319282 4.395899 15 6 0 -1.262535 7.089607 3.487109 16 6 0 -1.427918 7.895402 5.824342 17 6 0 -2.170519 7.374888 8.072316 18 6 0 -0.877206 7.027846 7.795481 19 6 0 2.820741 4.525143 11.313037 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209377 6.270694 10.078584 22 6 0 0.686363 5.659787 10.934056 23 6 0 1.889811 5.153186 10.432534 24 6 0 2.181373 5.264847 9.070359 25 6 0 1.275706 5.875497 8.223202 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221358 9.171554 1.995048 28 6 0 1.317753 9.627878 0.693666 29 6 0 0.424146 10.533346 0.153397 30 6 0 -0.604215 11.000347 0.960183 31 6 0 -0.697885 10.542414 2.259047 32 1 0 4.028979 12.289481 4.960072 33 1 0 0.037378 12.824335 3.946943 34 1 0 0.991751 7.853998 5.328315 35 1 0 -2.085139 8.975112 4.125325 36 1 0 -2.727342 7.232275 8.982051 37 1 0 -1.127589 6.672452 10.482510 38 1 0 0.464479 5.577867 11.987991 39 1 0 3.110682 4.872328 8.683948 40 1 0 1.494904 5.956716 7.169162 41 1 0 1.937668 8.464642 2.381744 42 1 0 0.534649 10.864775 -0.868139 43 1 0 -1.328739 11.713576 0.596319 44 1 0 -0.907567 10.831533 5.209470 45 1 0 0.199141 9.921067 6.243318 46 1 0 -0.412131 6.452172 3.721684 47 1 0 -2.178078 6.518164 3.627623 48 1 0 -1.197695 7.387431 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849580 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647017 4.215469 4.784576 0.000000 5 N 5.382597 3.401861 5.619261 3.012840 0.000000 6 N 6.202004 4.665409 5.724517 3.113804 1.348681 7 N 7.487675 4.498642 5.767303 4.819116 2.185702 8 N 2.551100 5.225486 7.390684 2.793616 4.523586 9 N 9.328367 12.568309 13.214503 9.002488 10.430064 10 C 7.364399 5.126619 5.781976 4.237986 2.077032 11 C 6.296973 3.287822 5.641587 4.141730 1.342568 12 C 3.966825 2.903773 5.893348 2.414962 1.442450 13 C 3.993443 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752983 3.991132 5.463723 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955923 4.301196 17 C 1.711866 6.243500 9.474279 4.990784 5.951760 18 C 2.538383 6.275044 8.760622 4.097409 5.467147 19 C 8.171579 11.458481 12.308095 7.974151 9.425919 20 C 3.975438 7.546971 9.488399 4.770949 6.242649 21 C 4.688189 8.631980 10.857537 6.108073 7.267029 22 C 6.059616 9.846588 11.669309 6.984805 8.201135 23 C 6.749029 10.107800 11.256496 6.766953 8.246108 24 C 6.283987 9.205542 9.944306 5.592049 7.362162 25 C 4.971897 7.896544 8.988365 4.458822 6.311341 26 C 5.204120 2.363726 3.615442 2.349641 2.869869 27 C 6.352219 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833863 2.344125 3.602732 4.781205 4.368326 31 C 5.531238 1.355772 4.055061 3.669369 3.334840 32 H 8.283900 6.172011 6.163932 4.913746 3.115238 33 H 6.208874 2.657522 5.894282 4.682771 2.125880 34 H 4.138686 4.753307 5.717099 0.972602 3.451369 35 H 2.844897 2.359798 6.090118 3.348670 4.011346 36 H 2.442362 7.132794 10.547814 6.047807 6.851403 37 H 4.410465 8.649383 11.383042 6.625154 7.512149 38 H 6.753031 10.705032 12.721791 8.011573 9.059281 39 H 7.106785 9.642618 9.787471 5.758557 7.680039 40 H 4.915180 7.283304 7.966892 3.581727 5.776704 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269938 2.557587 4.499282 5.745264 5.020524 44 H 3.696798 2.323807 6.411244 3.345481 2.051440 45 H 3.624944 3.890330 6.706619 2.569227 2.057734 46 H 4.223795 4.805379 5.409625 2.567402 5.213751 47 H 3.538347 4.576942 6.401319 3.903345 5.931481 48 H 4.648448 3.724838 4.678734 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688097 0.000000 9 N 9.807056 12.012302 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863072 0.000000 11 C 2.201369 1.318663 5.760561 11.720548 2.082952 12 C 2.440317 3.587320 3.289170 9.910082 3.468047 13 C 3.198290 4.419694 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008171 5.715092 15 C 5.691024 6.889050 3.133075 10.287429 6.726710 16 C 4.971808 6.463475 1.301537 8.865642 6.189131 17 C 6.463523 8.097450 2.300814 7.744381 7.716015 18 C 5.740910 7.617428 1.376349 6.843734 7.045178 19 C 8.882511 11.095724 6.465055 1.159414 9.992922 20 C 6.220560 8.289059 2.455743 5.377781 7.515890 21 C 7.229065 9.254604 3.729605 4.819514 8.482266 22 C 7.971874 10.079852 4.867799 3.501349 9.181014 23 C 7.830839 10.036757 5.070824 2.586423 9.011793 24 C 6.911047 9.155737 4.228668 3.501567 8.108701 25 C 6.047426 8.245448 2.849237 4.820622 7.316390 26 C 3.621264 4.165707 4.409947 11.310340 4.258542 27 C 4.000675 4.543392 5.167414 11.524345 4.469963 28 C 4.962971 4.962431 6.510103 12.848675 5.124524 29 C 5.550348 5.068326 7.178616 13.908593 5.572783 30 C 5.280030 4.722880 6.658385 13.739975 5.398673 31 C 4.366361 4.258658 5.336321 12.503020 4.761859 32 H 2.094531 2.144697 6.883063 10.891949 1.077440 33 H 3.224362 2.147002 6.088923 12.467803 3.140536 34 H 3.497417 5.417408 1.961282 8.143396 4.744698 35 H 5.063386 5.866727 3.314893 10.914407 6.005897 36 H 7.351097 8.954512 3.340556 7.705690 8.582000 37 H 7.624883 9.511884 4.075899 5.620154 8.858026 38 H 8.841463 10.899527 5.825719 3.483166 10.018443 39 H 7.088776 9.347427 4.861796 3.484089 8.221106 40 H 5.505141 7.690801 2.492032 5.631990 6.768450 41 H 3.954442 4.918946 4.919412 10.749315 4.542463 42 H 6.461709 5.754150 8.247090 14.916442 6.338561 43 H 6.035293 5.191627 7.413520 14.629794 6.057136 44 H 3.283768 3.899718 3.763645 10.633762 4.107086 45 H 2.618467 4.195365 2.695706 8.930896 3.814511 46 H 5.622657 7.074746 2.924615 9.531922 6.711152 47 H 6.651943 7.841407 3.442833 10.486331 7.718223 48 H 5.879873 6.795545 4.132798 11.228134 6.761088 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054180 4.644497 4.772219 3.903889 4.682941 18 C 6.703041 4.263523 4.238385 3.656511 4.326009 19 C 10.730372 8.835956 8.881157 8.881418 9.192103 20 C 7.544428 5.242692 5.249811 4.912711 5.438180 21 C 8.531352 6.309992 6.508861 6.131030 6.725124 22 C 9.485453 7.381143 7.567833 7.321306 7.829406 23 C 9.563993 7.548628 7.585021 7.508311 7.869303 24 C 8.698353 6.686782 6.541385 6.558234 6.809033 25 C 7.652556 5.486615 5.287196 5.200070 5.508838 26 C 3.289658 2.527684 1.516853 2.516192 3.004263 27 C 4.022742 3.635859 2.525835 3.555051 3.567979 28 C 4.603251 4.771022 3.793505 4.696190 4.572092 29 C 4.614907 5.106163 4.334264 5.072574 5.081129 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118972 6.635845 7.563625 33 H 1.077243 2.824365 3.702394 4.709082 5.898163 34 H 4.704725 2.636494 1.919519 2.479499 3.009341 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918787 5.584691 5.821962 4.936893 5.688620 37 H 8.707604 6.489511 6.815475 6.306815 7.009126 38 H 10.311773 8.253922 8.534796 8.253644 8.805278 39 H 9.001737 7.131012 6.869995 7.025346 7.144822 40 H 7.110058 4.979895 4.552405 4.566397 4.737554 41 H 4.531317 3.894746 2.722406 3.780366 3.654292 42 H 5.438292 6.153166 5.413616 6.115860 6.037379 43 H 4.437383 5.042180 4.676268 5.095393 5.453635 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087350 2.157230 2.846463 4.213115 46 H 6.183675 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686160 3.498510 2.163458 1.088352 48 H 5.818377 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015035 2.496364 3.708428 1.398899 22 C 5.964674 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258217 6.734809 27 C 4.828117 7.187908 6.530273 10.534328 7.363071 28 C 6.071575 8.466905 7.874883 11.877201 8.739270 29 C 6.522922 8.911646 8.507849 12.898827 9.517892 30 C 5.829169 8.135090 7.910536 12.682278 9.047106 31 C 4.500106 6.782033 6.560217 11.426417 7.714704 32 H 7.059222 8.501357 7.732723 10.104699 8.038693 33 H 5.474131 7.182617 7.017621 11.440413 8.010776 34 H 2.470335 4.214147 3.203503 7.088256 3.802754 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718483 2.721970 4.570560 2.155809 38 H 6.851475 5.050249 4.634620 2.667539 3.396652 39 H 6.157532 5.876052 4.619403 2.667717 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144398 41 H 4.847957 7.102632 6.268688 9.801401 6.920510 42 H 7.580115 9.971408 9.579857 13.921141 10.586345 43 H 6.474605 8.684661 8.601621 13.555065 9.809003 44 H 3.044618 4.662545 4.599609 9.535426 5.744034 45 H 2.631763 3.929828 3.455208 7.854351 4.314548 46 H 2.745160 4.782398 4.140472 8.473107 5.014390 47 H 2.699092 4.526514 4.395802 9.382212 5.560865 48 H 3.427879 5.713621 5.374971 10.150537 6.475048 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999571 7.885047 6.674449 27 C 8.706637 9.618970 9.369379 8.139043 7.046761 28 C 10.083625 11.000454 10.732924 9.484244 8.412850 29 C 10.820392 11.833975 11.694227 10.505101 9.356413 30 C 10.279628 11.387068 11.407668 10.316512 9.085683 31 C 8.923642 10.050471 10.126491 9.084978 7.826003 32 H 8.965970 9.529660 9.243948 8.345873 7.705045 33 H 8.978203 10.028544 10.214741 9.380404 8.252648 34 H 5.149234 6.027616 5.844137 4.703382 3.517878 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909840 4.235141 5.267315 5.289051 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286408 9.087080 8.705358 7.418603 6.423745 42 H 11.894952 12.899873 12.734359 11.525825 10.396852 43 H 10.990509 12.148161 12.253526 11.212331 9.951665 44 H 6.707979 7.877718 8.206664 7.445536 6.197705 45 H 5.310497 6.356015 6.568149 5.796706 4.630936 46 H 6.362721 7.338452 7.212614 6.061711 4.842005 47 H 6.749216 7.894669 8.044731 7.085125 5.784548 48 H 7.780694 8.868322 8.852739 7.736718 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138647 5.137661 5.712888 6.259628 6.255195 33 H 3.393893 4.307495 4.737142 4.448506 3.557992 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709682 3.938222 4.876686 4.949830 4.038915 36 H 7.234985 8.256588 9.528853 9.938515 9.113529 37 H 8.326241 9.154237 10.513596 11.135751 10.472788 38 H 10.034489 10.646425 12.028818 12.830278 12.335232 39 H 8.101040 8.172776 9.469660 10.584654 10.536110 40 H 5.845635 6.097661 7.445862 8.444704 8.270184 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433338 5.668852 6.124757 5.451765 46 H 3.360043 3.611730 4.716620 5.485254 5.324348 47 H 3.995952 4.611067 5.522613 5.912994 5.448141 48 H 2.664145 3.038882 3.795290 4.214912 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717606 0.000000 33 H 2.932025 4.152755 0.000000 34 H 4.416204 5.388308 5.246263 0.000000 35 H 2.804265 7.004590 4.399252 3.488744 0.000000 36 H 7.763666 9.348771 8.016679 5.250522 5.199778 37 H 9.098713 9.414803 9.050771 5.696786 6.828831 38 H 10.984087 10.350994 10.832921 7.057625 8.936629 39 H 9.377334 8.350130 9.752889 4.963919 8.038061 40 H 7.067261 7.169765 7.724719 2.691015 5.585013 41 H 3.358322 5.064657 5.006783 3.154351 4.414027 42 H 3.376736 6.943210 5.222276 6.904329 5.947167 43 H 2.129381 6.933912 3.785068 6.532442 4.530476 44 H 2.971961 5.153377 2.541291 3.533729 2.451193 45 H 4.130997 4.682282 3.705196 2.395461 3.255558 46 H 4.353279 7.438497 6.391969 2.552893 3.054031 47 H 4.500951 8.579689 6.691637 3.837267 2.508572 48 H 3.199570 7.595275 5.774926 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844781 10.138232 7.348364 5.422648 42 H 10.993720 12.213755 13.900950 11.566664 9.466221 43 H 9.610341 11.099106 13.062647 11.485681 9.182411 44 H 5.522554 6.719472 8.685151 7.983134 5.777205 45 H 4.826444 5.503131 7.206599 6.318505 4.272268 46 H 5.800019 6.802144 8.358510 6.287303 3.970814 47 H 5.429691 6.936628 8.818335 7.499745 5.133081 48 H 6.718213 8.072404 9.857012 7.990499 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371503 6.436919 6.187927 4.651640 4.331918 47 H 4.720207 6.816435 6.074741 4.766716 4.906401 48 H 3.315800 5.104004 4.705289 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496372140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097851156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3177 2633. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.98D-09 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000005697 0.000002212 2 9 0.000002918 0.000004306 0.000002005 3 9 -0.000002749 -0.000002435 -0.000001280 4 8 -0.000001089 -0.000001358 -0.000000658 5 7 0.000004783 -0.000001348 0.000000043 6 7 0.000004599 -0.000003658 -0.000000853 7 7 0.000007492 -0.000003079 -0.000000335 8 7 -0.000001507 0.000001316 0.000000298 9 7 -0.000003634 -0.000007477 -0.000003305 10 6 0.000006240 -0.000004769 -0.000001084 11 6 0.000006391 -0.000000890 0.000000538 12 6 0.000003125 0.000000557 0.000000587 13 6 0.000000247 0.000000799 0.000000343 14 6 -0.000001137 0.000003169 0.000001084 15 6 -0.000004055 0.000003391 0.000000823 16 6 -0.000000845 0.000003161 0.000001106 17 6 -0.000000270 0.000004031 0.000001538 18 6 -0.000001101 0.000001718 0.000000527 19 6 -0.000003296 -0.000005841 -0.000002770 20 6 -0.000001627 -0.000000243 -0.000000302 21 6 -0.000000847 -0.000000057 -0.000000080 22 6 -0.000001311 -0.000001924 -0.000000921 23 6 -0.000002684 -0.000003992 -0.000001856 24 6 -0.000003453 -0.000004223 -0.000001959 25 6 -0.000002897 -0.000002369 -0.000001244 26 6 0.000000150 0.000000856 0.000000353 27 6 -0.000001268 -0.000000862 -0.000000499 28 6 -0.000001393 -0.000000726 -0.000000443 29 6 -0.000000049 0.000001010 0.000000388 30 6 0.000001387 0.000002739 0.000001215 31 6 0.000001426 0.000002626 0.000001199 32 1 0.000006603 -0.000006713 -0.000001807 33 1 0.000006859 0.000000899 0.000001189 34 1 -0.000001324 -0.000001187 -0.000000613 35 1 -0.000000120 0.000004774 0.000001833 36 1 0.000000123 0.000004870 0.000001898 37 1 0.000000145 0.000001566 0.000000631 38 1 -0.000000793 -0.000001710 -0.000000777 39 1 -0.000004458 -0.000005835 -0.000002799 40 1 -0.000003517 -0.000002516 -0.000001413 41 1 -0.000002313 -0.000002276 -0.000001156 42 1 -0.000000194 0.000001052 0.000000388 43 1 0.000002419 0.000004173 0.000001906 44 1 0.000004106 0.000002349 0.000001398 45 1 0.000003149 0.000000093 0.000000404 46 1 -0.000005073 0.000001774 0.000000067 47 1 -0.000005016 0.000005053 0.000001341 48 1 -0.000004255 0.000003512 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007492 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000026 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= -1.68D-11 DEPred=-1.77D-12 R= 9.49D+00 Trust test= 9.49D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.70690112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. 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 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 -0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85097 -0.00000 0.00000 -0.00001 -0.00001 -0.85098 D7 -2.93424 0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34738 0.00000 0.00000 0.00001 0.00001 -1.34736 D15 2.79721 0.00000 0.00000 0.00002 0.00002 2.79723 D16 0.75024 0.00000 0.00000 0.00002 0.00002 0.75026 D17 1.70800 0.00000 0.00000 0.00001 0.00001 1.70801 D18 -0.43060 0.00000 0.00000 0.00002 0.00002 -0.43058 D19 -2.47757 0.00000 0.00000 0.00002 0.00002 -2.47755 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.326668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103210 6.706993 2 9 0 -1.697896 11.030892 3.033317 3 9 0 2.321186 9.169576 -0.074196 4 8 0 1.177293 8.315286 4.492407 5 7 0 1.079635 11.286688 4.980746 6 7 0 2.365474 11.070321 5.325340 7 7 0 2.158498 13.025118 4.211845 8 7 0 -0.480522 7.326303 6.511776 9 7 0 3.577079 4.015033 12.028564 10 6 0 2.968288 12.140115 4.843949 11 6 0 0.977179 12.448414 4.315627 12 6 0 0.046917 10.313809 5.240874 13 6 0 0.063479 9.133608 4.239532 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262547 7.089612 3.487106 16 6 0 -1.427919 7.895400 5.824342 17 6 0 -2.170528 7.374868 8.072309 18 6 0 -0.877210 7.027839 7.795479 19 6 0 2.820743 4.525165 11.313049 20 6 0 0.069093 6.385300 8.712483 21 6 0 -0.209396 6.270667 10.078580 22 6 0 0.686345 5.659767 10.934056 23 6 0 1.889812 5.153200 10.432543 24 6 0 2.181390 5.264887 9.070374 25 6 0 1.275721 5.875529 8.223213 26 6 0 0.192785 9.629638 2.811920 27 6 0 1.221352 9.171549 1.995043 28 6 0 1.317746 9.627878 0.693662 29 6 0 0.424144 10.533355 0.153400 30 6 0 -0.604212 11.000359 0.960192 31 6 0 -0.697880 10.542421 2.259054 32 1 0 4.028996 12.289458 4.960020 33 1 0 0.037377 12.824345 3.946980 34 1 0 0.991750 7.853987 5.328309 35 1 0 -2.085138 8.975119 4.125330 36 1 0 -2.727355 7.232247 8.982041 37 1 0 -1.127623 6.672398 10.482500 38 1 0 0.464449 5.577827 11.987987 39 1 0 3.110712 4.872394 8.683969 40 1 0 1.494932 5.956767 7.169177 41 1 0 1.937659 8.464631 2.381733 42 1 0 0.534645 10.864787 -0.868134 43 1 0 -1.328732 11.713595 0.596334 44 1 0 -0.907552 10.831526 5.209483 45 1 0 0.199162 9.921055 6.243318 46 1 0 -0.412147 6.452171 3.721676 47 1 0 -2.178094 6.518175 3.627620 48 1 0 -1.197709 7.387440 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647023 4.215468 4.784576 0.000000 5 N 5.382618 3.401851 5.619258 3.012846 0.000000 6 N 6.202033 4.665394 5.724490 3.113802 1.348681 7 N 7.487694 4.498626 5.767306 4.819128 2.185702 8 N 2.551100 5.225482 7.390687 2.793616 4.523582 9 N 9.328367 12.568298 13.214515 9.002489 10.430049 10 C 7.364425 5.126601 5.781954 4.237990 2.077032 11 C 6.296987 3.287813 5.641603 4.141744 1.342568 12 C 3.966844 2.903772 5.893347 2.414963 1.442451 13 C 3.993451 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752971 3.991133 5.463723 2.909593 5.033113 16 C 1.731160 4.206426 7.104370 2.955924 4.301199 17 C 1.711866 6.243504 9.474282 4.990791 5.951777 18 C 2.538383 6.275042 8.760626 4.097413 5.467152 19 C 8.171579 11.458471 12.308106 7.974152 9.425906 20 C 3.975438 7.546966 9.488406 4.770953 6.242648 21 C 4.688189 8.631982 10.857550 6.108085 7.267047 22 C 6.059615 9.846587 11.669322 6.984816 8.201147 23 C 6.749029 10.107792 11.256506 6.766955 8.246098 24 C 6.283988 9.205528 9.944311 5.592042 7.362133 25 C 4.971898 7.896530 8.988367 4.458813 6.311313 26 C 5.204125 2.363726 3.615442 2.349641 2.869865 27 C 6.352222 3.613472 2.343372 2.640446 3.661737 28 C 7.503066 4.066513 1.344076 4.021577 4.602981 29 C 7.740952 3.611719 2.347437 4.930927 4.929549 30 C 6.833867 2.344125 3.602732 4.781205 4.368316 31 C 5.531244 1.355772 4.055061 3.669369 3.334831 32 H 8.283929 6.171990 6.163896 4.913747 3.115238 33 H 6.208881 2.657523 5.894318 4.682789 2.125880 34 H 4.138692 4.753305 5.717101 0.972602 3.451370 35 H 2.844896 2.359799 6.090117 3.348669 4.011343 36 H 2.442361 7.132798 10.547817 6.047815 6.851424 37 H 4.410463 8.649393 11.383058 6.625174 7.512186 38 H 6.753030 10.705035 12.721808 8.011588 9.059302 39 H 7.106787 9.642597 9.787471 5.758542 7.679993 40 H 4.915184 7.283285 7.966888 3.581704 5.776656 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889348 43 H 7.269943 2.557587 4.499282 5.745264 5.020514 44 H 3.696813 2.323809 6.411247 3.345481 2.051440 45 H 3.624973 3.890331 6.706616 2.569226 2.057735 46 H 4.223784 4.805380 5.409625 2.567400 5.213753 47 H 3.538328 4.576943 6.401319 3.903343 5.931481 48 H 4.648437 3.724840 4.678734 3.271874 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688094 0.000000 9 N 9.807053 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152132 10.863070 0.000000 11 C 2.201369 1.318663 5.760554 11.720529 2.082952 12 C 2.440317 3.587320 3.289161 9.910064 3.468047 13 C 3.198283 4.419697 2.953875 9.960633 4.224017 14 C 4.643564 5.818265 2.463258 10.008174 5.715089 15 C 5.691018 6.889051 3.133083 10.287445 6.726705 16 C 4.971816 6.463477 1.301537 8.865643 6.189137 17 C 6.463553 8.097467 2.300814 7.744381 7.716043 18 C 5.740927 7.617435 1.376349 6.843735 7.045194 19 C 8.882510 11.095714 6.465056 1.159414 9.992922 20 C 6.220572 8.289061 2.455743 5.377781 7.515902 21 C 7.229102 9.254626 3.729607 4.819514 8.482303 22 C 7.971904 10.079868 4.867801 3.501348 9.181044 23 C 7.830842 10.036750 5.070825 2.586423 9.011796 24 C 6.911022 9.155710 4.228669 3.501567 8.108677 25 C 6.047403 8.245422 2.849237 4.820622 7.316368 26 C 3.621246 4.165705 4.409946 11.310339 4.258527 27 C 4.000653 4.543395 5.167416 11.524350 4.469947 28 C 4.962944 4.962430 6.510104 12.848681 5.124500 29 C 5.550320 5.068317 7.178617 13.908596 5.572754 30 C 5.280005 4.722866 6.658384 13.739973 5.398645 31 C 4.366340 4.258646 5.336319 12.503016 4.761837 32 H 2.094531 2.144697 6.883067 10.891954 1.077440 33 H 3.224362 2.147002 6.088914 12.467778 3.140536 34 H 3.497417 5.417415 1.961283 8.143397 4.744702 35 H 5.063382 5.866721 3.314892 10.914407 6.005891 36 H 7.351134 8.954534 3.340556 7.705690 8.582035 37 H 7.624942 9.511926 4.075902 5.620153 8.858085 38 H 8.841507 10.899556 5.825721 3.483165 10.018488 39 H 7.088728 9.347380 4.861796 3.484090 8.221059 40 H 5.505089 7.690755 2.492032 5.631990 6.768401 41 H 3.954424 4.918955 4.919415 10.749324 4.542453 42 H 6.461680 5.754139 8.247091 14.916446 6.338531 43 H 6.035268 5.191607 7.413518 14.629789 6.057106 44 H 3.283770 3.899716 3.763630 10.633737 4.107086 45 H 2.618473 4.195365 2.695697 8.930873 3.814514 46 H 5.622652 7.074751 2.924626 9.531944 6.711150 47 H 6.651939 7.841406 3.442844 10.486352 7.718219 48 H 5.879861 6.795544 4.132805 11.228151 6.761078 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439270 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866820 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503807 1.499649 2.477764 17 C 7.054190 4.644509 4.772225 3.903889 4.682936 18 C 6.703041 4.263522 4.238386 3.656512 4.326012 19 C 10.730355 8.835939 8.881154 8.881420 9.192118 20 C 7.544422 5.242685 5.249811 4.912713 5.438187 21 C 8.531363 6.310000 6.508869 6.131033 6.725127 22 C 9.485458 7.381145 7.567838 7.321309 7.829412 23 C 9.563979 7.548614 7.585019 7.508314 7.869317 24 C 8.698322 6.686753 6.541375 6.558236 6.809053 25 C 7.652527 5.486587 5.287184 5.200071 5.508857 26 C 3.289666 2.527683 1.516853 2.516192 3.004264 27 C 4.022757 3.635859 2.525834 3.555050 3.567979 28 C 4.603264 4.771021 3.793505 4.696190 4.572093 29 C 4.614914 5.106162 4.334264 5.072575 5.081130 30 C 3.982035 4.384012 3.832055 4.406800 4.702408 31 C 3.266209 3.081921 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118967 6.635841 7.563617 33 H 1.077243 2.824366 3.702406 4.709086 5.898173 34 H 4.704731 2.636490 1.919519 2.479501 3.009345 35 H 4.634412 2.753578 2.157479 1.089607 2.153863 36 H 7.918799 5.584706 5.821968 4.936893 5.688613 37 H 8.707632 6.489535 6.815491 6.306819 7.009123 38 H 10.311788 8.253932 8.534805 8.253648 8.805281 39 H 9.001692 7.130971 6.869978 7.025348 7.144847 40 H 7.110014 4.979851 4.552383 4.566398 4.737581 41 H 4.531335 3.894746 2.722406 3.780366 3.654291 42 H 5.438299 6.153165 5.413616 6.115860 6.037380 43 H 4.437378 5.042179 4.676268 5.095393 5.453637 44 H 2.639226 1.086291 2.183262 2.663869 4.134552 45 H 3.272437 1.087349 2.157230 2.846467 4.213118 46 H 6.183683 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818383 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192005 5.722771 10.258216 6.734810 27 C 4.828118 7.187912 6.530277 10.534333 7.363075 28 C 6.071575 8.466908 7.874886 11.877207 8.739275 29 C 6.522923 8.911648 8.507851 12.898829 9.517894 30 C 5.829170 8.135093 7.910537 12.682275 9.047106 31 C 4.500106 6.782036 6.560217 11.426413 7.714703 32 H 7.059230 8.501390 7.732744 10.104707 8.038712 33 H 5.474128 7.182617 7.017613 11.440389 8.010763 34 H 2.470337 4.214154 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934298 37 H 4.825385 2.718480 2.721970 4.570560 2.155810 38 H 6.851476 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847958 7.102636 6.268693 9.801410 6.920516 42 H 7.580116 9.971410 9.579859 13.921145 10.586348 43 H 6.474606 8.684664 8.601621 13.555060 9.809002 44 H 3.044613 4.662550 4.599601 9.535402 5.744020 45 H 2.631770 3.929849 3.455211 7.854329 4.314540 46 H 2.745160 4.782393 4.140477 8.473127 5.014401 47 H 2.699092 4.526504 4.395805 9.382232 5.560875 48 H 3.427878 5.713616 5.374973 10.150552 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015534 9.053870 8.999571 7.885040 6.674442 27 C 8.706648 9.618981 9.369384 8.139041 7.046758 28 C 10.083635 11.000465 10.732930 9.484243 8.412848 29 C 10.820401 11.833982 11.694230 10.505098 9.356409 30 C 10.279634 11.387073 11.407666 10.316505 9.085676 31 C 8.923647 10.050475 10.126488 9.084968 7.825993 32 H 8.966017 9.529702 9.243959 8.345853 7.705026 33 H 8.978202 10.028538 10.214720 9.380371 8.252618 34 H 5.149245 6.027625 5.844139 4.703375 3.517869 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909837 4.235139 5.267316 5.289053 4.294312 37 H 1.080592 2.125983 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286421 9.087094 8.705366 7.418604 6.423745 42 H 11.894961 12.899881 12.734363 11.525823 10.396849 43 H 10.990513 12.148163 12.253522 11.212322 9.951657 44 H 6.707978 7.877711 8.206642 7.445503 6.197673 45 H 5.310507 6.356016 6.568130 5.796669 4.630901 46 H 6.362726 7.338461 7.212632 6.061736 4.842029 47 H 6.749216 7.894674 8.044748 7.085153 5.784574 48 H 7.780698 8.868329 8.852753 7.736738 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138627 5.137636 5.712854 6.259589 6.255159 33 H 3.393916 4.307525 4.737175 4.448536 3.558015 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234990 8.256592 9.528856 9.938518 9.113532 37 H 8.326255 9.154253 10.513611 11.135765 10.472800 38 H 10.034499 10.646439 12.028831 12.830289 12.335240 39 H 8.101027 8.172769 9.469654 10.584646 10.536098 40 H 5.845619 6.097650 7.445854 8.444694 8.270171 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443756 4.433336 5.668850 6.124755 5.451764 46 H 3.360044 3.611731 4.716621 5.485256 5.324349 47 H 3.995952 4.611067 5.522613 5.912995 5.448142 48 H 2.664145 3.038881 3.795291 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717579 0.000000 33 H 2.932043 4.152755 0.000000 34 H 4.416203 5.388311 5.246271 0.000000 35 H 2.804266 7.004583 4.399252 3.488745 0.000000 36 H 7.763670 9.348813 8.016679 5.250529 5.199777 37 H 9.098726 9.414874 9.050784 5.696804 6.828833 38 H 10.984094 10.351053 10.832922 7.057638 8.936630 39 H 9.377319 8.350083 9.752845 4.963905 8.038060 40 H 7.067245 7.169716 7.724678 2.690991 5.585012 41 H 3.358322 5.064638 5.006813 3.154352 4.414026 42 H 3.376736 6.943166 5.222305 6.904330 5.947167 43 H 2.129381 6.933875 3.785083 6.532442 4.530476 44 H 2.971965 5.153378 2.541285 3.533724 2.451192 45 H 4.130997 4.682287 3.705190 2.395455 3.255564 46 H 4.353280 7.438492 6.391982 2.552898 3.054031 47 H 4.500952 8.579683 6.691643 3.837271 2.508572 48 H 3.199571 7.595261 5.774941 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263614 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942308 2.466010 0.000000 41 H 8.175890 8.844799 10.138249 7.348360 5.422639 42 H 10.993723 12.213769 13.900961 11.566658 9.466213 43 H 9.610344 11.099116 13.062653 11.485667 9.182397 44 H 5.522561 6.719485 8.685151 7.983092 5.777162 45 H 4.826468 5.503162 7.206610 6.318455 4.272214 46 H 5.800012 6.802142 8.358516 6.287335 3.970849 47 H 5.429679 6.936616 8.818334 7.499782 5.133120 48 H 6.718205 8.072402 9.857016 7.990523 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246477 4.715568 0.000000 45 H 4.478323 7.181639 6.118504 1.767085 0.000000 46 H 3.371502 6.436921 6.187929 4.651639 4.331920 47 H 4.720206 6.816436 6.074743 4.766714 4.906405 48 H 3.315799 5.104005 4.705291 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496794955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098273952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000003 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000171 0.000005694 0.000002196 2 9 0.000002953 0.000004259 0.000001990 3 9 -0.000002718 -0.000002445 -0.000001308 4 8 -0.000001088 -0.000001319 -0.000000617 5 7 0.000004607 -0.000001154 0.000000237 6 7 0.000004507 -0.000003833 -0.000001026 7 7 0.000007399 -0.000003046 -0.000000199 8 7 -0.000001433 0.000001235 0.000000272 9 7 -0.000003607 -0.000007484 -0.000003312 10 6 0.000006339 -0.000004593 -0.000001053 11 6 0.000006512 -0.000001176 0.000000261 12 6 0.000003191 0.000000670 0.000000626 13 6 0.000000274 0.000000882 0.000000257 14 6 -0.000001129 0.000003201 0.000001116 15 6 -0.000004062 0.000003380 0.000000801 16 6 -0.000001039 0.000003240 0.000001046 17 6 -0.000000215 0.000004053 0.000001537 18 6 -0.000001128 0.000001681 0.000000650 19 6 -0.000003228 -0.000005927 -0.000002648 20 6 -0.000001640 -0.000000227 -0.000000270 21 6 -0.000000851 -0.000000025 -0.000000153 22 6 -0.000001470 -0.000001825 -0.000000868 23 6 -0.000002669 -0.000003994 -0.000001831 24 6 -0.000003436 -0.000004225 -0.000002156 25 6 -0.000002951 -0.000002354 -0.000001272 26 6 0.000000083 0.000000927 0.000000270 27 6 -0.000001410 -0.000000820 -0.000000343 28 6 -0.000001305 -0.000000782 -0.000000485 29 6 -0.000000129 0.000001073 0.000000361 30 6 0.000001294 0.000002738 0.000001365 31 6 0.000001594 0.000002500 0.000001230 32 1 0.000006609 -0.000006718 -0.000001774 33 1 0.000006913 0.000000874 0.000001179 34 1 -0.000001308 -0.000001193 -0.000000635 35 1 -0.000000095 0.000004741 0.000001841 36 1 0.000000135 0.000004862 0.000001893 37 1 0.000000178 0.000001587 0.000000625 38 1 -0.000000775 -0.000001701 -0.000000755 39 1 -0.000004434 -0.000005873 -0.000002803 40 1 -0.000003527 -0.000002541 -0.000001406 41 1 -0.000002286 -0.000002278 -0.000001162 42 1 -0.000000176 0.000001053 0.000000354 43 1 0.000002426 0.000004170 0.000001886 44 1 0.000004144 0.000002325 0.000001424 45 1 0.000003129 0.000000058 0.000000393 46 1 -0.000005082 0.000001773 0.000000060 47 1 -0.000005010 0.000005055 0.000001344 48 1 -0.000004254 0.000003497 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007484 RMS 0.000002803 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 0.000000040 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 9.09D-13 DEPred=-8.33D-12 R=-1.09D-01 Trust test=-1.09D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.34425537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955698D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.944730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103229 6.706999 2 9 0 -1.697907 11.030882 3.033305 3 9 0 2.321196 9.169580 -0.074189 4 8 0 1.177296 8.315301 4.492415 5 7 0 1.079623 11.286696 4.980751 6 7 0 2.365456 11.070339 5.325373 7 7 0 2.158494 13.025122 4.211850 8 7 0 -0.480522 7.326299 6.511773 9 7 0 3.577075 4.015006 12.028549 10 6 0 2.968276 12.140130 4.843982 11 6 0 0.977176 12.448413 4.315613 12 6 0 0.046904 10.313818 5.240871 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262534 7.089607 3.487109 16 6 0 -1.427918 7.895402 5.824341 17 6 0 -2.170519 7.374887 8.072315 18 6 0 -0.877206 7.027845 7.795480 19 6 0 2.820741 4.525144 11.313037 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209377 6.270694 10.078583 22 6 0 0.686362 5.659787 10.934056 23 6 0 1.889811 5.153187 10.432534 24 6 0 2.181374 5.264848 9.070360 25 6 0 1.275707 5.875498 8.223202 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221357 9.171555 1.995048 28 6 0 1.317751 9.627878 0.693665 29 6 0 0.424144 10.533347 0.153397 30 6 0 -0.604217 11.000347 0.960184 31 6 0 -0.697885 10.542414 2.259048 32 1 0 4.028980 12.289480 4.960075 33 1 0 0.037380 12.824335 3.946942 34 1 0 0.991752 7.853998 5.328314 35 1 0 -2.085139 8.975111 4.125324 36 1 0 -2.727342 7.232274 8.982051 37 1 0 -1.127590 6.672452 10.482509 38 1 0 0.464478 5.577867 11.987991 39 1 0 3.110683 4.872330 8.683949 40 1 0 1.494905 5.956716 7.169162 41 1 0 1.937667 8.464642 2.381742 42 1 0 0.534646 10.864776 -0.868139 43 1 0 -1.328741 11.713577 0.596321 44 1 0 -0.907566 10.831533 5.209471 45 1 0 0.199141 9.921066 6.243317 46 1 0 -0.412130 6.452172 3.721684 47 1 0 -2.178077 6.518164 3.627622 48 1 0 -1.197694 7.387431 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849579 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647017 4.215468 4.784577 0.000000 5 N 5.382597 3.401861 5.619262 3.012840 0.000000 6 N 6.202004 4.665409 5.724519 3.113804 1.348681 7 N 7.487676 4.498643 5.767305 4.819115 2.185702 8 N 2.551100 5.225485 7.390684 2.793617 4.523586 9 N 9.328367 12.568308 13.214505 9.002488 10.430063 10 C 7.364399 5.126620 5.781980 4.237986 2.077032 11 C 6.296973 3.287822 5.641586 4.141729 1.342568 12 C 3.966826 2.903772 5.893348 2.414962 1.442450 13 C 3.993443 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066403 5.789333 2.437355 3.822664 15 C 3.752983 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206425 7.104368 2.955924 4.301196 17 C 1.711866 6.243499 9.474279 4.990785 5.951760 18 C 2.538383 6.275042 8.760622 4.097409 5.467147 19 C 8.171579 11.458479 12.308097 7.974151 9.425918 20 C 3.975438 7.546970 9.488400 4.770950 6.242648 21 C 4.688189 8.631978 10.857538 6.108074 7.267028 22 C 6.059616 9.846586 11.669310 6.984806 8.201134 23 C 6.749029 10.107799 11.256498 6.766953 8.246107 24 C 6.283987 9.205541 9.944308 5.592050 7.362161 25 C 4.971897 7.896543 8.988367 4.458823 6.311340 26 C 5.204120 2.363726 3.615442 2.349641 2.869869 27 C 6.352219 3.613472 2.343372 2.640446 3.661740 28 C 7.503063 4.066513 1.344076 4.021578 4.602987 29 C 7.740949 3.611719 2.347437 4.930927 4.929558 30 C 6.833862 2.344125 3.602732 4.781205 4.368326 31 C 5.531237 1.355772 4.055061 3.669369 3.334841 32 H 8.283900 6.172012 6.163937 4.913746 3.115238 33 H 6.208875 2.657522 5.894280 4.682770 2.125879 34 H 4.138687 4.753306 5.717099 0.972602 3.451368 35 H 2.844896 2.359798 6.090117 3.348670 4.011346 36 H 2.442362 7.132792 10.547814 6.047808 6.851403 37 H 4.410464 8.649382 11.383042 6.625155 7.512149 38 H 6.753031 10.705030 12.721793 8.011574 9.059280 39 H 7.106785 9.642617 9.787473 5.758558 7.680037 40 H 4.915181 7.283303 7.966894 3.581728 5.776702 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498127 2.587625 5.970624 5.889358 43 H 7.269937 2.557587 4.499282 5.745263 5.020525 44 H 3.696799 2.323806 6.411244 3.345481 2.051440 45 H 3.624944 3.890329 6.706619 2.569227 2.057734 46 H 4.223795 4.805379 5.409624 2.567402 5.213751 47 H 3.538347 4.576942 6.401318 3.903344 5.931481 48 H 4.648448 3.724839 4.678733 3.271875 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688096 0.000000 9 N 9.807054 12.012299 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863070 0.000000 11 C 2.201369 1.318663 5.760560 11.720547 2.082952 12 C 2.440317 3.587320 3.289170 9.910081 3.468047 13 C 3.198290 4.419694 2.953878 9.960637 4.224021 14 C 4.643567 5.818266 2.463257 10.008171 5.715093 15 C 5.691024 6.889051 3.133075 10.287429 6.726711 16 C 4.971808 6.463475 1.301537 8.865642 6.189131 17 C 6.463522 8.097450 2.300814 7.744381 7.716015 18 C 5.740909 7.617428 1.376349 6.843734 7.045177 19 C 8.882509 11.095722 6.465055 1.159414 9.992920 20 C 6.220558 8.289058 2.455743 5.377781 7.515889 21 C 7.229064 9.254603 3.729605 4.819514 8.482264 22 C 7.971872 10.079850 4.867799 3.501349 9.181012 23 C 7.830837 10.036755 5.070824 2.586423 9.011791 24 C 6.911044 9.155735 4.228668 3.501567 8.108698 25 C 6.047424 8.245446 2.849237 4.820622 7.316388 26 C 3.621266 4.165707 4.409947 11.310340 4.258543 27 C 4.000677 4.543393 5.167414 11.524346 4.469966 28 C 4.962973 4.962433 6.510103 12.848676 5.124527 29 C 5.550351 5.068329 7.178616 13.908594 5.572786 30 C 5.280032 4.722883 6.658384 13.739975 5.398676 31 C 4.366362 4.258659 5.336321 12.503020 4.761861 32 H 2.094531 2.144697 6.883062 10.891945 1.077440 33 H 3.224362 2.147002 6.088923 12.467802 3.140536 34 H 3.497416 5.417407 1.961283 8.143396 4.744697 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351096 8.954512 3.340556 7.705689 8.582000 37 H 7.624882 9.511883 4.075899 5.620154 8.858025 38 H 8.841461 10.899526 5.825719 3.483166 10.018441 39 H 7.088773 9.347424 4.861796 3.484089 8.221103 40 H 5.505138 7.690800 2.492033 5.631990 6.768448 41 H 3.954443 4.918946 4.919413 10.749317 4.542465 42 H 6.461711 5.754152 8.247090 14.916443 6.338565 43 H 6.035295 5.191629 7.413519 14.629794 6.057138 44 H 3.283768 3.899719 3.763645 10.633761 4.107086 45 H 2.618467 4.195365 2.695705 8.930895 3.814510 46 H 5.622657 7.074746 2.924615 9.531923 6.711152 47 H 6.651943 7.841407 3.442833 10.486331 7.718224 48 H 5.879873 6.795546 4.132798 11.228134 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503806 1.499649 2.477764 17 C 7.054180 4.644497 4.772220 3.903889 4.682941 18 C 6.703041 4.263522 4.238385 3.656511 4.326009 19 C 10.730371 8.835956 8.881157 8.881418 9.192103 20 C 7.544427 5.242691 5.249811 4.912711 5.438180 21 C 8.531351 6.309992 6.508861 6.131030 6.725124 22 C 9.485452 7.381143 7.567833 7.321306 7.829406 23 C 9.563992 7.548628 7.585022 7.508311 7.869303 24 C 8.698351 6.686781 6.541385 6.558234 6.809034 25 C 7.652554 5.486615 5.287196 5.200070 5.508839 26 C 3.289657 2.527684 1.516852 2.516192 3.004263 27 C 4.022741 3.635860 2.525834 3.555050 3.567978 28 C 4.603250 4.771022 3.793505 4.696190 4.572092 29 C 4.614907 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118973 6.635846 7.563625 33 H 1.077243 2.824365 3.702393 4.709082 5.898163 34 H 4.704724 2.636493 1.919519 2.479500 3.009341 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918788 5.584691 5.821962 4.936893 5.688620 37 H 8.707604 6.489511 6.815476 6.306815 7.009126 38 H 10.311772 8.253922 8.534796 8.253644 8.805278 39 H 9.001735 7.131011 6.869995 7.025347 7.144822 40 H 7.110057 4.979894 4.552405 4.566397 4.737555 41 H 4.531316 3.894747 2.722406 3.780366 3.654291 42 H 5.438292 6.153166 5.413616 6.115859 6.037379 43 H 4.437384 5.042179 4.676267 5.095392 5.453635 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846463 4.213115 46 H 6.183674 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498511 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714137 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417686 25 C 4.140547 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192001 5.722769 10.258218 6.734809 27 C 4.828117 7.187908 6.530274 10.534329 7.363072 28 C 6.071574 8.466905 7.874883 11.877203 8.739271 29 C 6.522921 8.911645 8.507849 12.898828 9.517892 30 C 5.829168 8.135089 7.910536 12.682278 9.047105 31 C 4.500105 6.782032 6.560216 11.426416 7.714704 32 H 7.059222 8.501356 7.732722 10.104696 8.038691 33 H 5.474131 7.182618 7.017621 11.440412 8.010776 34 H 2.470335 4.214149 3.203504 7.088256 3.802755 35 H 2.117633 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718483 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032645 2.677032 4.580277 2.144399 41 H 4.847957 7.102632 6.268689 9.801403 6.920511 42 H 7.580114 9.971407 9.579857 13.921143 10.586345 43 H 6.474604 8.684660 8.601620 13.555065 9.809002 44 H 3.044618 4.662545 4.599609 9.535425 5.744034 45 H 2.631763 3.929828 3.455207 7.854350 4.314547 46 H 2.745160 4.782398 4.140472 8.473107 5.014390 47 H 2.699092 4.526514 4.395802 9.382212 5.560865 48 H 3.427878 5.713621 5.374971 10.150537 6.475048 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015526 9.053864 8.999572 7.885047 6.674450 27 C 8.706638 9.618971 9.369380 8.139044 7.046762 28 C 10.083626 11.000455 10.732925 9.484245 8.412851 29 C 10.820392 11.833975 11.694228 10.505102 9.356414 30 C 10.279627 11.387068 11.407668 10.316513 9.085683 31 C 8.923641 10.050471 10.126491 9.084977 7.826002 32 H 8.965968 9.529658 9.243945 8.345870 7.705042 33 H 8.978203 10.028544 10.214740 9.380403 8.252647 34 H 5.149235 6.027617 5.844138 4.703382 3.517879 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909840 4.235141 5.267315 5.289051 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286409 9.087082 8.705359 7.418604 6.423746 42 H 11.894952 12.899873 12.734360 11.525826 10.396853 43 H 10.990508 12.148160 12.253525 11.212330 9.951665 44 H 6.707978 7.877718 8.206663 7.445535 6.197704 45 H 5.310496 6.356014 6.568148 5.796704 4.630935 46 H 6.362721 7.338452 7.212614 6.061711 4.842005 47 H 6.749216 7.894669 8.044731 7.085126 5.784548 48 H 7.780694 8.868322 8.852739 7.736719 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711012 2.385959 1.380407 32 H 5.138649 5.137664 5.712892 6.259632 6.255198 33 H 3.393892 4.307493 4.737140 4.448505 3.557991 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234985 8.256588 9.528853 9.938515 9.113528 37 H 8.326241 9.154238 10.513596 11.135751 10.472787 38 H 10.034489 10.646426 12.028818 12.830278 12.335232 39 H 8.101040 8.172777 9.469661 10.584655 10.536111 40 H 5.845635 6.097662 7.445863 8.444705 8.270184 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451764 46 H 3.360044 3.611730 4.716619 5.485255 5.324348 47 H 3.995952 4.611066 5.522612 5.912994 5.448140 48 H 2.664145 3.038881 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717608 0.000000 33 H 2.932024 4.152755 0.000000 34 H 4.416203 5.388307 5.246262 0.000000 35 H 2.804265 7.004591 4.399253 3.488744 0.000000 36 H 7.763665 9.348770 8.016679 5.250523 5.199778 37 H 9.098713 9.414802 9.050771 5.696787 6.828831 38 H 10.984087 10.350992 10.832921 7.057626 8.936629 39 H 9.377334 8.350127 9.752887 4.963919 8.038061 40 H 7.067261 7.169763 7.724718 2.691015 5.585013 41 H 3.358322 5.064659 5.006781 3.154351 4.414026 42 H 3.376736 6.943215 5.222274 6.904329 5.947166 43 H 2.129381 6.933916 3.785067 6.532442 4.530474 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682281 3.705196 2.395461 3.255558 46 H 4.353279 7.438497 6.391968 2.552893 3.054031 47 H 4.500950 8.579690 6.691637 3.837267 2.508572 48 H 3.199570 7.595276 5.774926 3.652586 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686199 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768750 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844782 10.138234 7.348366 5.422649 42 H 10.993720 12.213755 13.900950 11.566666 9.466222 43 H 9.610339 11.099104 13.062646 11.485681 9.182411 44 H 5.522554 6.719471 8.685151 7.983133 5.777204 45 H 4.826444 5.503131 7.206598 6.318504 4.272266 46 H 5.800019 6.802144 8.358510 6.287304 3.970814 47 H 5.429691 6.936627 8.818334 7.499746 5.133081 48 H 6.718212 8.072404 9.857012 7.990499 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246473 4.715564 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371503 6.436919 6.187928 4.651641 4.331918 47 H 4.720206 6.816434 6.074741 4.766717 4.906401 48 H 3.315799 5.104003 4.705289 4.427658 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496637301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098116323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000004 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3091 1659. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000074 0.000005702 0.000002237 2 9 0.000002841 0.000004349 0.000002037 3 9 -0.000002802 -0.000002411 -0.000001234 4 8 -0.000001059 -0.000001359 -0.000000669 5 7 0.000005030 -0.000001299 -0.000000091 6 7 0.000004679 -0.000003639 -0.000000741 7 7 0.000007405 -0.000003099 -0.000000402 8 7 -0.000001454 0.000001310 0.000000303 9 7 -0.000003708 -0.000007433 -0.000003363 10 6 0.000006178 -0.000004941 -0.000001046 11 6 0.000006287 -0.000000736 0.000000602 12 6 0.000003140 0.000000514 0.000000585 13 6 0.000000231 0.000000649 0.000000388 14 6 -0.000001153 0.000003170 0.000001090 15 6 -0.000004052 0.000003421 0.000000836 16 6 -0.000000790 0.000003120 0.000001203 17 6 -0.000000347 0.000004054 0.000001519 18 6 -0.000001073 0.000001751 0.000000421 19 6 -0.000003142 -0.000005927 -0.000002647 20 6 -0.000001610 -0.000000261 -0.000000305 21 6 -0.000000907 -0.000000031 -0.000000073 22 6 -0.000001322 -0.000001930 -0.000000914 23 6 -0.000002691 -0.000003985 -0.000001919 24 6 -0.000003449 -0.000004219 -0.000001956 25 6 -0.000002880 -0.000002365 -0.000001273 26 6 0.000000266 0.000000761 0.000000421 27 6 -0.000001158 -0.000000900 -0.000000621 28 6 -0.000001387 -0.000000747 -0.000000403 29 6 -0.000000024 0.000000987 0.000000394 30 6 0.000001407 0.000002776 0.000001084 31 6 0.000001301 0.000002757 0.000001173 32 1 0.000006614 -0.000006712 -0.000001810 33 1 0.000006837 0.000000914 0.000001174 34 1 -0.000001361 -0.000001164 -0.000000614 35 1 -0.000000138 0.000004795 0.000001813 36 1 0.000000116 0.000004872 0.000001902 37 1 0.000000150 0.000001560 0.000000627 38 1 -0.000000797 -0.000001715 -0.000000741 39 1 -0.000004459 -0.000005833 -0.000002795 40 1 -0.000003524 -0.000002510 -0.000001405 41 1 -0.000002329 -0.000002260 -0.000001164 42 1 -0.000000200 0.000001050 0.000000404 43 1 0.000002429 0.000004162 0.000001917 44 1 0.000004016 0.000002378 0.000001392 45 1 0.000003150 0.000000082 0.000000430 46 1 -0.000005057 0.000001766 0.000000076 47 1 -0.000005021 0.000005057 0.000001344 48 1 -0.000004255 0.000003518 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007433 RMS 0.000002802 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 0.000000046 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= 9.55D-12 DEPred=-8.94D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.64012332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000031 0.000004 NO Predicted change in Energy=-1.587550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103203 6.706990 2 9 0 -1.697892 11.030896 3.033321 3 9 0 2.321181 9.169575 -0.074200 4 8 0 1.177292 8.315281 4.492404 5 7 0 1.079639 11.286684 4.980745 6 7 0 2.365480 11.070314 5.325329 7 7 0 2.158500 13.025116 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015043 12.028570 10 6 0 2.968293 12.140109 4.843938 11 6 0 0.977180 12.448414 4.315632 12 6 0 0.046922 10.313806 5.240875 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262552 7.089614 3.487105 16 6 0 -1.427920 7.895399 5.824342 17 6 0 -2.170532 7.374861 8.072306 18 6 0 -0.877212 7.027837 7.795479 19 6 0 2.820744 4.525173 11.313054 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209403 6.270657 10.078579 22 6 0 0.686339 5.659760 10.934056 23 6 0 1.889812 5.153205 10.432546 24 6 0 2.181396 5.264901 9.070379 25 6 0 1.275726 5.875541 8.223217 26 6 0 0.192785 9.629638 2.811920 27 6 0 1.221350 9.171547 1.995042 28 6 0 1.317743 9.627878 0.693661 29 6 0 0.424143 10.533358 0.153401 30 6 0 -0.604211 11.000363 0.960195 31 6 0 -0.697878 10.542424 2.259057 32 1 0 4.029002 12.289450 4.960002 33 1 0 0.037376 12.824348 3.946993 34 1 0 0.991750 7.853984 5.328307 35 1 0 -2.085138 8.975122 4.125332 36 1 0 -2.727359 7.232237 8.982037 37 1 0 -1.127635 6.672379 10.482496 38 1 0 0.464438 5.577812 11.987985 39 1 0 3.110723 4.872418 8.683977 40 1 0 1.494942 5.956786 7.169183 41 1 0 1.937655 8.464627 2.381729 42 1 0 0.534644 10.864791 -0.868133 43 1 0 -1.328729 11.713601 0.596339 44 1 0 -0.907547 10.831524 5.209488 45 1 0 0.199170 9.921051 6.243318 46 1 0 -0.412153 6.452171 3.721673 47 1 0 -2.178099 6.518178 3.627619 48 1 0 -1.197714 7.387442 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849591 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382626 3.401848 5.619256 3.012847 0.000000 6 N 6.202043 4.665388 5.724481 3.113801 1.348681 7 N 7.487700 4.498620 5.767307 4.819131 2.185702 8 N 2.551100 5.225480 7.390688 2.793616 4.523580 9 N 9.328367 12.568295 13.214519 9.002490 10.430044 10 C 7.364434 5.126594 5.781946 4.237991 2.077032 11 C 6.296991 3.287809 5.641608 4.141748 1.342568 12 C 3.966851 2.903771 5.893347 2.414963 1.442451 13 C 3.993454 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752967 3.991133 5.463723 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955924 4.301200 17 C 1.711866 6.243505 9.474283 4.990793 5.951784 18 C 2.538383 6.275041 8.760628 4.097414 5.467154 19 C 8.171580 11.458467 12.308110 7.974153 9.425901 20 C 3.975438 7.546965 9.488408 4.770954 6.242647 21 C 4.688188 8.631983 10.857554 6.108089 7.267053 22 C 6.059615 9.846586 11.669327 6.984819 8.201151 23 C 6.749030 10.107789 11.256509 6.766956 8.246095 24 C 6.283989 9.205522 9.944312 5.592039 7.362123 25 C 4.971899 7.896525 8.988367 4.458810 6.311303 26 C 5.204127 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021577 4.602979 29 C 7.740953 3.611719 2.347437 4.930927 4.929546 30 C 6.833868 2.344125 3.602732 4.781205 4.368312 31 C 5.531246 1.355772 4.055061 3.669369 3.334828 32 H 8.283939 6.171983 6.163884 4.913747 3.115238 33 H 6.208883 2.657522 5.894330 4.682795 2.125880 34 H 4.138694 4.753305 5.717101 0.972602 3.451370 35 H 2.844896 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132800 10.547818 6.047817 6.851432 37 H 4.410463 8.649397 11.383064 6.625180 7.512199 38 H 6.753029 10.705036 12.721814 8.011593 9.059310 39 H 7.106787 9.642590 9.787471 5.758536 7.679977 40 H 4.915185 7.283277 7.966886 3.581695 5.776638 41 H 6.501271 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889345 43 H 7.269944 2.557587 4.499282 5.745264 5.020510 44 H 3.696818 2.323810 6.411249 3.345481 2.051440 45 H 3.624983 3.890332 6.706614 2.569225 2.057735 46 H 4.223780 4.805380 5.409626 2.567400 5.213753 47 H 3.538321 4.576943 6.401319 3.903343 5.931480 48 H 4.648433 3.724840 4.678734 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688093 0.000000 9 N 9.807052 12.012285 7.606813 0.000000 10 C 1.318932 1.355930 6.152132 10.863069 0.000000 11 C 2.201369 1.318663 5.760552 11.720522 2.082952 12 C 2.440317 3.587320 3.289158 9.910058 3.468047 13 C 3.198281 4.419698 2.953874 9.960632 4.224016 14 C 4.643563 5.818265 2.463259 10.008175 5.715088 15 C 5.691015 6.889051 3.133086 10.287451 6.726704 16 C 4.971819 6.463478 1.301537 8.865644 6.189139 17 C 6.463564 8.097473 2.300814 7.744381 7.716053 18 C 5.740933 7.617437 1.376349 6.843735 7.045199 19 C 8.882510 11.095710 6.465057 1.159414 9.992921 20 C 6.220576 8.289061 2.455743 5.377781 7.515905 21 C 7.229115 9.254634 3.729608 4.819514 8.482316 22 C 7.971915 10.079874 4.867801 3.501348 9.181055 23 C 7.830843 10.036748 5.070826 2.586423 9.011797 24 C 6.911013 9.155699 4.228669 3.501567 8.108668 25 C 6.047395 8.245412 2.849237 4.820622 7.316360 26 C 3.621239 4.165704 4.409946 11.310339 4.258521 27 C 4.000645 4.543397 5.167416 11.524352 4.469941 28 C 4.962935 4.962430 6.510105 12.848684 5.124492 29 C 5.550310 5.068314 7.178617 13.908597 5.572744 30 C 5.279995 4.722861 6.658383 13.739972 5.398635 31 C 4.366332 4.258642 5.336318 12.503014 4.761829 32 H 2.094531 2.144697 6.883068 10.891956 1.077440 33 H 3.224363 2.147002 6.088910 12.467768 3.140536 34 H 3.497416 5.417417 1.961283 8.143397 4.744703 35 H 5.063380 5.866719 3.314892 10.914407 6.005889 36 H 7.351147 8.954541 3.340556 7.705690 8.582047 37 H 7.624962 9.511941 4.075903 5.620153 8.858105 38 H 8.841522 10.899566 5.825722 3.483165 10.018505 39 H 7.088710 9.347363 4.861796 3.484090 8.221041 40 H 5.505070 7.690738 2.492031 5.631990 6.768383 41 H 3.954417 4.918959 4.919416 10.749328 4.542450 42 H 6.461669 5.754135 8.247091 14.916448 6.338520 43 H 6.035259 5.191600 7.413517 14.629788 6.057096 44 H 3.283770 3.899716 3.763625 10.633728 4.107086 45 H 2.618475 4.195365 2.695693 8.930865 3.814516 46 H 5.622650 7.074753 2.924629 9.531952 6.711150 47 H 6.651937 7.841406 3.442847 10.486360 7.718218 48 H 5.879857 6.795544 4.132808 11.228157 6.761074 11 12 13 14 15 11 C 0.000000 12 C 2.505594 0.000000 13 C 3.439272 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644514 4.772227 3.903888 4.682934 18 C 6.703041 4.263522 4.238387 3.656512 4.326013 19 C 10.730349 8.835933 8.881153 8.881422 9.192124 20 C 7.544420 5.242682 5.249811 4.912713 5.438190 21 C 8.531366 6.310003 6.508871 6.131034 6.725127 22 C 9.485460 7.381146 7.567840 7.321310 7.829415 23 C 9.563974 7.548609 7.585018 7.508315 7.869322 24 C 8.698311 6.686742 6.541371 6.558237 6.809061 25 C 7.652516 5.486577 5.287180 5.200072 5.508864 26 C 3.289669 2.527683 1.516852 2.516192 3.004264 27 C 4.022762 3.635859 2.525834 3.555050 3.567978 28 C 4.603268 4.771021 3.793505 4.696190 4.572093 29 C 4.614916 5.106161 4.334264 5.072575 5.081131 30 C 3.982035 4.384011 3.832055 4.406800 4.702409 31 C 3.266209 3.081920 2.546903 3.134063 3.707945 32 H 3.123155 4.454101 5.118964 6.635840 7.563614 33 H 1.077243 2.824366 3.702410 4.709087 5.898177 34 H 4.704733 2.636488 1.919518 2.479501 3.009346 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918804 5.584711 5.821971 4.936893 5.688610 37 H 8.707643 6.489543 6.815497 6.306820 7.009121 38 H 10.311793 8.253936 8.534809 8.253649 8.805282 39 H 9.001675 7.130956 6.869971 7.025348 7.144856 40 H 7.109997 4.979835 4.552375 4.566398 4.737591 41 H 4.531341 3.894747 2.722406 3.780365 3.654291 42 H 5.438301 6.153164 5.413616 6.115860 6.037381 43 H 4.437376 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087349 2.157230 2.846468 4.213119 46 H 6.183685 4.175039 2.772092 2.157869 1.088363 47 H 6.752543 4.686161 3.498510 2.163458 1.088352 48 H 5.818384 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828118 7.187913 6.530278 10.534335 7.363077 28 C 6.071576 8.466909 7.874888 11.877209 8.739276 29 C 6.522923 8.911649 8.507852 12.898830 9.517895 30 C 5.829170 8.135094 7.910537 12.682275 9.047106 31 C 4.500106 6.782038 6.560217 11.426411 7.714702 32 H 7.059232 8.501402 7.732751 10.104709 8.038718 33 H 5.474127 7.182617 7.017611 11.440380 8.010758 34 H 2.470338 4.214157 3.203510 7.088257 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598734 2.934298 37 H 4.825386 2.718479 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032649 2.677033 4.580277 2.144399 41 H 4.847958 7.102638 6.268694 9.801413 6.920518 42 H 7.580116 9.971411 9.579860 13.921146 10.586349 43 H 6.474606 8.684664 8.601621 13.555059 9.809001 44 H 3.044612 4.662551 4.599598 9.535394 5.744015 45 H 2.631772 3.929856 3.455211 7.854321 4.314537 46 H 2.745160 4.782391 4.140478 8.473134 5.014404 47 H 2.699091 4.526500 4.395806 9.382239 5.560878 48 H 3.427878 5.713614 5.374974 10.150558 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053872 8.999571 7.885037 6.674439 27 C 8.706652 9.618984 9.369386 8.139040 7.046757 28 C 10.083639 11.000468 10.732932 9.484243 8.412847 29 C 10.820404 11.833985 11.694231 10.505097 9.356408 30 C 10.279636 11.387074 11.407666 10.316502 9.085673 31 C 8.923649 10.050476 10.126487 9.084964 7.825990 32 H 8.966034 9.529716 9.243963 8.345845 7.705019 33 H 8.978202 10.028535 10.214712 9.380360 8.252607 34 H 5.149249 6.027629 5.844140 4.703372 3.517866 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909836 4.235139 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286426 9.087098 8.705369 7.418604 6.423744 42 H 11.894964 12.899884 12.734364 11.525822 10.396848 43 H 10.990515 12.148164 12.253521 11.212318 9.951654 44 H 6.707977 7.877709 8.206635 7.445491 6.197662 45 H 5.310511 6.356017 6.568123 5.796656 4.630888 46 H 6.362727 7.338464 7.212639 6.061746 4.842038 47 H 6.749215 7.894675 8.044754 7.085163 5.784584 48 H 7.780699 8.868331 8.852758 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138620 5.137627 5.712841 6.259575 6.255147 33 H 3.393924 4.307536 4.737186 4.448546 3.558022 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234992 8.256594 9.528857 9.938520 9.113533 37 H 8.326261 9.154259 10.513616 11.135769 10.472805 38 H 10.034503 10.646444 12.028836 12.830293 12.335243 39 H 8.101022 8.172766 9.469652 10.584643 10.536093 40 H 5.845613 6.097645 7.445851 8.444691 8.270166 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451764 46 H 3.360044 3.611731 4.716621 5.485257 5.324350 47 H 3.995953 4.611067 5.522613 5.912996 5.448143 48 H 2.664146 3.038881 3.795291 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717570 0.000000 33 H 2.932049 4.152755 0.000000 34 H 4.416203 5.388312 5.246273 0.000000 35 H 2.804266 7.004580 4.399252 3.488745 0.000000 36 H 7.763671 9.348828 8.016679 5.250532 5.199777 37 H 9.098730 9.414899 9.050789 5.696810 6.828834 38 H 10.984097 10.351074 10.832923 7.057643 8.936630 39 H 9.377313 8.350065 9.752829 4.963900 8.038059 40 H 7.067239 7.169698 7.724662 2.690982 5.585011 41 H 3.358322 5.064632 5.006824 3.154353 4.414026 42 H 3.376736 6.943151 5.222316 6.904330 5.947167 43 H 2.129381 6.933862 3.785088 6.532442 4.530476 44 H 2.971966 5.153378 2.541284 3.533722 2.451192 45 H 4.130997 4.682289 3.705189 2.395453 3.255565 46 H 4.353281 7.438490 6.391987 2.552899 3.054031 47 H 4.500952 8.579681 6.691645 3.837272 2.508572 48 H 3.199572 7.595256 5.774946 3.652590 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263611 0.000000 38 H 4.686194 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175892 8.844805 10.138255 7.348359 5.422635 42 H 10.993724 12.213773 13.900965 11.566655 9.466210 43 H 9.610345 11.099120 13.062655 11.485662 9.182392 44 H 5.522564 6.719490 8.685151 7.983077 5.777146 45 H 4.826476 5.503172 7.206614 6.318437 4.272194 46 H 5.800010 6.802141 8.358518 6.287347 3.970861 47 H 5.429674 6.936612 8.818333 7.499795 5.133134 48 H 6.718203 8.072401 9.857018 7.990532 5.625138 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436922 6.187930 4.651638 4.331920 47 H 4.720206 6.816436 6.074744 4.766714 4.906407 48 H 3.315798 5.104006 4.705292 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497099070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098578051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2062 290. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2062 290. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000092 0.000005719 0.000002207 2 9 0.000002911 0.000004271 0.000002041 3 9 -0.000002781 -0.000002423 -0.000001254 4 8 -0.000001066 -0.000001325 -0.000000634 5 7 0.000004510 -0.000001334 0.000000416 6 7 0.000004629 -0.000003796 -0.000001109 7 7 0.000007486 -0.000003059 -0.000000131 8 7 -0.000001458 0.000001202 0.000000415 9 7 -0.000003593 -0.000007486 -0.000003309 10 6 0.000006229 -0.000004555 -0.000001068 11 6 0.000006645 -0.000001030 0.000000095 12 6 0.000003127 0.000000651 0.000000649 13 6 0.000000313 0.000000851 0.000000368 14 6 -0.000001121 0.000003188 0.000001067 15 6 -0.000004064 0.000003355 0.000000799 16 6 -0.000000989 0.000003207 0.000001096 17 6 -0.000000140 0.000004026 0.000001549 18 6 -0.000001110 0.000001709 0.000000510 19 6 -0.000003241 -0.000005935 -0.000002636 20 6 -0.000001661 -0.000000210 -0.000000286 21 6 -0.000000842 -0.000000033 -0.000000159 22 6 -0.000001459 -0.000001830 -0.000000858 23 6 -0.000002685 -0.000003973 -0.000001860 24 6 -0.000003455 -0.000004212 -0.000002162 25 6 -0.000002951 -0.000002357 -0.000001263 26 6 0.000000069 0.000000904 0.000000335 27 6 -0.000001294 -0.000000858 -0.000000478 28 6 -0.000001343 -0.000000717 -0.000000572 29 6 -0.000000103 0.000001023 0.000000447 30 6 0.000001391 0.000002708 0.000001263 31 6 0.000001509 0.000002595 0.000001131 32 1 0.000006574 -0.000006722 -0.000001781 33 1 0.000006865 0.000000872 0.000001174 34 1 -0.000001320 -0.000001203 -0.000000628 35 1 -0.000000117 0.000004781 0.000001825 36 1 0.000000138 0.000004861 0.000001885 37 1 0.000000171 0.000001586 0.000000628 38 1 -0.000000776 -0.000001705 -0.000000760 39 1 -0.000004428 -0.000005871 -0.000002801 40 1 -0.000003529 -0.000002540 -0.000001390 41 1 -0.000002291 -0.000002288 -0.000001129 42 1 -0.000000184 0.000001045 0.000000390 43 1 0.000002422 0.000004166 0.000001906 44 1 0.000004125 0.000002343 0.000001414 45 1 0.000003133 0.000000046 0.000000397 46 1 -0.000005077 0.000001777 0.000000066 47 1 -0.000005011 0.000005061 0.000001347 48 1 -0.000004252 0.000003511 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002803 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 0.000000037 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= 2.05D-11 DEPred=-1.59D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.27780326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79723 0.00000 0.00000 -0.00002 -0.00002 2.79722 D16 0.75026 -0.00000 0.00000 -0.00002 -0.00002 0.75025 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43058 -0.00000 0.00000 -0.00002 -0.00002 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00002 -0.00002 -2.47756 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13837 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-0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.522539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706996 2 9 0 -1.697902 11.030887 3.033311 3 9 0 2.321189 9.169577 -0.074193 4 8 0 1.177295 8.315295 4.492411 5 7 0 1.079629 11.286692 4.980749 6 7 0 2.365464 11.070330 5.325361 7 7 0 2.158499 13.025118 4.211848 8 7 0 -0.480522 7.326301 6.511774 9 7 0 3.577078 4.015019 12.028556 10 6 0 2.968283 12.140122 4.843969 11 6 0 0.977180 12.448412 4.315617 12 6 0 0.046910 10.313815 5.240872 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319283 4.395899 15 6 0 -1.262540 7.089610 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170524 7.374877 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820742 4.525155 11.313043 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209387 6.270679 10.078581 22 6 0 0.686353 5.659776 10.934056 23 6 0 1.889811 5.153194 10.432538 24 6 0 2.181383 5.264869 9.070367 25 6 0 1.275715 5.875515 8.223207 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171552 1.995045 28 6 0 1.317747 9.627877 0.693663 29 6 0 0.424143 10.533350 0.153398 30 6 0 -0.604216 11.000353 0.960187 31 6 0 -0.697884 10.542418 2.259051 32 1 0 4.028988 12.289468 4.960055 33 1 0 0.037383 12.824338 3.946955 34 1 0 0.991751 7.853994 5.328312 35 1 0 -2.085139 8.975116 4.125327 36 1 0 -2.727348 7.232260 8.982046 37 1 0 -1.127607 6.672423 10.482504 38 1 0 0.464462 5.577845 11.987988 39 1 0 3.110699 4.872364 8.683959 40 1 0 1.494919 5.956744 7.169170 41 1 0 1.937662 8.464637 2.381738 42 1 0 0.534644 10.864780 -0.868137 43 1 0 -1.328738 11.713585 0.596326 44 1 0 -0.907559 10.831531 5.209476 45 1 0 0.199150 9.921062 6.243318 46 1 0 -0.412138 6.452173 3.721680 47 1 0 -2.178085 6.518169 3.627622 48 1 0 -1.197702 7.387436 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849584 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382608 3.401857 5.619261 3.012841 0.000000 6 N 6.202017 4.665404 5.724509 3.113803 1.348681 7 N 7.487686 4.498637 5.767305 4.819119 2.185702 8 N 2.551100 5.225484 7.390685 2.793617 4.523584 9 N 9.328367 12.568303 13.214510 9.002489 10.430055 10 C 7.364412 5.126614 5.781971 4.237986 2.077032 11 C 6.296982 3.287819 5.641591 4.141733 1.342568 12 C 3.966835 2.903772 5.893348 2.414963 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752977 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474280 4.990788 5.951769 18 C 2.538383 6.275042 8.760624 4.097411 5.467149 19 C 8.171579 11.458476 12.308102 7.974152 9.425911 20 C 3.975438 7.546969 9.488403 4.770952 6.242647 21 C 4.688189 8.631981 10.857544 6.108079 7.267038 22 C 6.059615 9.846587 11.669316 6.984811 8.201141 23 C 6.749029 10.107795 11.256502 6.766954 8.246102 24 C 6.283987 9.205534 9.944309 5.592045 7.362146 25 C 4.971897 7.896536 8.988366 4.458817 6.311325 26 C 5.204123 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929555 30 C 6.833864 2.344125 3.602732 4.781205 4.368323 31 C 5.531241 1.355772 4.055061 3.669369 3.334837 32 H 8.283913 6.172005 6.163923 4.913746 3.115238 33 H 6.208882 2.657522 5.894292 4.682776 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348669 4.011345 36 H 2.442361 7.132796 10.547815 6.047811 6.851414 37 H 4.410463 8.649388 11.383050 6.625165 7.512168 38 H 6.753030 10.705033 12.721800 8.011581 9.059292 39 H 7.106786 9.642607 9.787472 5.758550 7.680013 40 H 4.915182 7.283294 7.966890 3.581715 5.776677 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889354 43 H 7.269940 2.557587 4.499282 5.745263 5.020521 44 H 3.696808 2.323807 6.411246 3.345481 2.051440 45 H 3.624958 3.890330 6.706618 2.569227 2.057734 46 H 4.223790 4.805379 5.409623 2.567401 5.213752 47 H 3.538337 4.576942 6.401318 3.903344 5.931481 48 H 4.648442 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807051 12.012293 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863066 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643566 5.818266 2.463258 10.008172 5.715091 15 C 5.691021 6.889050 3.133079 10.287437 6.726708 16 C 4.971811 6.463476 1.301537 8.865643 6.189133 17 C 6.463536 8.097459 2.300814 7.744381 7.716028 18 C 5.740916 7.617431 1.376349 6.843734 7.045184 19 C 8.882507 11.095716 6.465056 1.159414 9.992918 20 C 6.220563 8.289059 2.455743 5.377781 7.515893 21 C 7.229081 9.254615 3.729606 4.819514 8.482282 22 C 7.971886 10.079859 4.867800 3.501349 9.181026 23 C 7.830837 10.036751 5.070825 2.586423 9.011790 24 C 6.911030 9.155720 4.228668 3.501567 8.108684 25 C 6.047410 8.245432 2.849237 4.820622 7.316374 26 C 3.621258 4.165706 4.409947 11.310340 4.258537 27 C 4.000668 4.543394 5.167415 11.524348 4.469959 28 C 4.962963 4.962432 6.510103 12.848679 5.124518 29 C 5.550340 5.068325 7.178616 13.908595 5.572775 30 C 5.280022 4.722877 6.658384 13.739974 5.398665 31 C 4.366354 4.258655 5.336320 12.503018 4.761853 32 H 2.094531 2.144697 6.883062 10.891944 1.077440 33 H 3.224362 2.147002 6.088919 12.467791 3.140536 34 H 3.497415 5.417409 1.961283 8.143397 4.744698 35 H 5.063385 5.866726 3.314893 10.914407 6.005895 36 H 7.351113 8.954524 3.340556 7.705689 8.582016 37 H 7.624910 9.511906 4.075901 5.620154 8.858054 38 H 8.841482 10.899541 5.825720 3.483166 10.018463 39 H 7.088747 9.347398 4.861796 3.484089 8.221076 40 H 5.505110 7.690774 2.492032 5.631990 6.768420 41 H 3.954436 4.918949 4.919413 10.749320 4.542461 42 H 6.461700 5.754148 8.247090 14.916445 6.338553 43 H 6.035285 5.191622 7.413518 14.629792 6.057127 44 H 3.283769 3.899718 3.763639 10.633751 4.107086 45 H 2.618469 4.195365 2.695701 8.930885 3.814512 46 H 5.622654 7.074748 2.924620 9.531933 6.711151 47 H 6.651941 7.841407 3.442838 10.486341 7.718222 48 H 5.879868 6.795545 4.132802 11.228142 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054187 4.644504 4.772222 3.903889 4.682938 18 C 6.703042 4.263523 4.238386 3.656512 4.326010 19 C 10.730363 8.835949 8.881156 8.881419 9.192110 20 C 7.544426 5.242689 5.249811 4.912712 5.438183 21 C 8.531359 6.309997 6.508865 6.131031 6.725125 22 C 9.485457 7.381145 7.567836 7.321307 7.829409 23 C 9.563986 7.548621 7.585020 7.508312 7.869310 24 C 8.698336 6.686767 6.541380 6.558235 6.809043 25 C 7.652539 5.486601 5.287190 5.200071 5.508848 26 C 3.289660 2.527684 1.516853 2.516192 3.004263 27 C 4.022746 3.635860 2.525835 3.555050 3.567977 28 C 4.603254 4.771022 3.793505 4.696189 4.572091 29 C 4.614908 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384012 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563622 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704725 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918796 5.584699 5.821965 4.936893 5.688616 37 H 8.707621 6.489524 6.815484 6.306817 7.009124 38 H 10.311782 8.253928 8.534801 8.253646 8.805279 39 H 9.001711 7.130991 6.869986 7.025347 7.144835 40 H 7.110033 4.979872 4.552393 4.566397 4.737568 41 H 4.531322 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153166 5.413616 6.115859 6.037378 43 H 4.437381 5.042179 4.676268 5.095392 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157230 2.846464 4.213116 46 H 6.183676 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466906 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500105 6.782034 6.560217 11.426415 7.714703 32 H 7.059225 8.501371 7.732730 10.104696 8.038698 33 H 5.474131 7.182621 7.017620 11.440402 8.010771 34 H 2.470336 4.214151 3.203506 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847957 7.102634 6.268690 9.801406 6.920513 42 H 7.580115 9.971409 9.579858 13.921144 10.586346 43 H 6.474605 8.684662 8.601620 13.555063 9.809002 44 H 3.044617 4.662549 4.599607 9.535415 5.744029 45 H 2.631766 3.929838 3.455209 7.854341 4.314544 46 H 2.745160 4.782395 4.140474 8.473117 5.014395 47 H 2.699092 4.526508 4.395803 9.382221 5.560870 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999571 7.885043 6.674445 27 C 8.706643 9.618976 9.369382 8.139042 7.046760 28 C 10.083631 11.000460 10.732928 9.484244 8.412849 29 C 10.820397 11.833979 11.694229 10.505100 9.356411 30 C 10.279631 11.387071 11.407667 10.316509 9.085679 31 C 8.923645 10.050473 10.126490 9.084973 7.825998 32 H 8.965989 9.529676 9.243948 8.345856 7.705030 33 H 8.978206 10.028544 10.214731 9.380387 8.252633 34 H 5.149240 6.027621 5.844139 4.703378 3.517874 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286415 9.087088 8.705362 7.418604 6.423745 42 H 11.894957 12.899877 12.734361 11.525824 10.396851 43 H 10.990511 12.148162 12.253524 11.212326 9.951661 44 H 6.707980 7.877717 8.206654 7.445520 6.197690 45 H 5.310503 6.356016 6.568140 5.796687 4.630918 46 H 6.362723 7.338456 7.212623 6.061724 4.842017 47 H 6.749215 7.894670 8.044739 7.085139 5.784561 48 H 7.780695 8.868325 8.852746 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138642 5.137655 5.712879 6.259618 6.255185 33 H 3.393899 4.307503 4.737151 4.448515 3.557998 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256590 9.528854 9.938516 9.113530 37 H 8.326248 9.154246 10.513604 11.135758 10.472794 38 H 10.034494 10.646433 12.028825 12.830284 12.335237 39 H 8.101033 8.172772 9.469657 10.584650 10.536104 40 H 5.845626 6.097655 7.445858 8.444699 8.270177 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717598 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388308 5.246264 0.000000 35 H 2.804265 7.004588 4.399253 3.488744 0.000000 36 H 7.763668 9.348789 8.016684 5.250526 5.199778 37 H 9.098720 9.414835 9.050782 5.696796 6.828832 38 H 10.984091 10.351019 10.832926 7.057633 8.936630 39 H 9.377327 8.350099 9.752865 4.963912 8.038061 40 H 7.067252 7.169735 7.724696 2.691002 5.585012 41 H 3.358322 5.064652 5.006791 3.154351 4.414026 42 H 3.376736 6.943198 5.222284 6.904329 5.947166 43 H 2.129381 6.933902 3.785072 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533728 2.451193 45 H 4.130997 4.682284 3.705194 2.395459 3.255560 46 H 4.353279 7.438494 6.391972 2.552895 3.054031 47 H 4.500951 8.579687 6.691639 3.837269 2.508572 48 H 3.199570 7.595271 5.774930 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844790 10.138241 7.348363 5.422643 42 H 10.993721 12.213762 13.900956 11.566661 9.466216 43 H 9.610342 11.099111 13.062650 11.485674 9.182403 44 H 5.522560 6.719481 8.685154 7.983113 5.777184 45 H 4.826456 5.503148 7.206605 6.318480 4.272240 46 H 5.800016 6.802142 8.358512 6.287320 3.970832 47 H 5.429684 6.936620 8.818333 7.499764 5.133100 48 H 6.718209 8.072403 9.857014 7.990511 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816434 6.074741 4.766717 4.906403 48 H 3.315798 5.104003 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496341749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097820766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000005 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2811 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2551 2464. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 0.000005693 0.000002231 2 9 0.000002877 0.000004332 0.000002014 3 9 -0.000002764 -0.000002425 -0.000001270 4 8 -0.000001084 -0.000001328 -0.000000659 5 7 0.000004941 -0.000001183 -0.000000126 6 7 0.000004688 -0.000003700 -0.000000726 7 7 0.000007304 -0.000003172 -0.000000375 8 7 -0.000001473 0.000001310 0.000000272 9 7 -0.000003686 -0.000007448 -0.000003343 10 6 0.000006237 -0.000004872 -0.000001057 11 6 0.000006330 -0.000000756 0.000000584 12 6 0.000003157 0.000000502 0.000000574 13 6 0.000000231 0.000000678 0.000000314 14 6 -0.000001156 0.000003181 0.000001093 15 6 -0.000004055 0.000003428 0.000000839 16 6 -0.000000820 0.000003153 0.000001135 17 6 -0.000000362 0.000004058 0.000001536 18 6 -0.000001061 0.000001737 0.000000472 19 6 -0.000003200 -0.000005890 -0.000002698 20 6 -0.000001612 -0.000000265 -0.000000268 21 6 -0.000000897 -0.000000028 -0.000000098 22 6 -0.000001333 -0.000001920 -0.000000916 23 6 -0.000002663 -0.000004008 -0.000001878 24 6 -0.000003438 -0.000004229 -0.000001965 25 6 -0.000002901 -0.000002360 -0.000001267 26 6 0.000000229 0.000000809 0.000000375 27 6 -0.000001239 -0.000000873 -0.000000524 28 6 -0.000001353 -0.000000782 -0.000000383 29 6 -0.000000055 0.000001024 0.000000363 30 6 0.000001358 0.000002778 0.000001167 31 6 0.000001385 0.000002671 0.000001205 32 1 0.000006630 -0.000006718 -0.000001800 33 1 0.000006871 0.000000888 0.000001195 34 1 -0.000001345 -0.000001179 -0.000000608 35 1 -0.000000122 0.000004772 0.000001831 36 1 0.000000119 0.000004870 0.000001902 37 1 0.000000160 0.000001563 0.000000628 38 1 -0.000000795 -0.000001711 -0.000000743 39 1 -0.000004459 -0.000005838 -0.000002797 40 1 -0.000003521 -0.000002515 -0.000001412 41 1 -0.000002328 -0.000002257 -0.000001169 42 1 -0.000000194 0.000001056 0.000000376 43 1 0.000002427 0.000004165 0.000001910 44 1 0.000004044 0.000002370 0.000001394 45 1 0.000003154 0.000000089 0.000000431 46 1 -0.000005063 0.000001764 0.000000071 47 1 -0.000005019 0.000005053 0.000001342 48 1 -0.000004255 0.000003510 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002802 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 0.000000034 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -4.50D-11 DEPred=-7.52D-12 R= 5.98D+00 Trust test= 5.98D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.10461236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.199667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103200 6.706989 2 9 0 -1.697891 11.030898 3.033324 3 9 0 2.321179 9.169574 -0.074201 4 8 0 1.177292 8.315279 4.492403 5 7 0 1.079641 11.286683 4.980744 6 7 0 2.365483 11.070311 5.325324 7 7 0 2.158500 13.025116 4.211843 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015047 12.028573 10 6 0 2.968295 12.140106 4.843933 11 6 0 0.977181 12.448414 4.315633 12 6 0 0.046924 10.313805 5.240875 13 6 0 0.063480 9.133605 4.239532 14 6 0 -1.258147 8.319285 4.395900 15 6 0 -1.262554 7.089615 3.487104 16 6 0 -1.427920 7.895399 5.824341 17 6 0 -2.170533 7.374858 8.072305 18 6 0 -0.877213 7.027836 7.795478 19 6 0 2.820744 4.525176 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209405 6.270653 10.078578 22 6 0 0.686336 5.659757 10.934056 23 6 0 1.889812 5.153207 10.432547 24 6 0 2.181398 5.264907 9.070382 25 6 0 1.275728 5.875546 8.223218 26 6 0 0.192785 9.629638 2.811921 27 6 0 1.221349 9.171547 1.995041 28 6 0 1.317742 9.627878 0.693661 29 6 0 0.424142 10.533359 0.153402 30 6 0 -0.604211 11.000365 0.960197 31 6 0 -0.697878 10.542425 2.259058 32 1 0 4.029004 12.289447 4.959995 33 1 0 0.037376 12.824349 3.946998 34 1 0 0.991750 7.853982 5.328306 35 1 0 -2.085138 8.975123 4.125333 36 1 0 -2.727361 7.232233 8.982036 37 1 0 -1.127640 6.672372 10.482494 38 1 0 0.464433 5.577807 11.987984 39 1 0 3.110728 4.872427 8.683980 40 1 0 1.494946 5.956794 7.169185 41 1 0 1.937654 8.464625 2.381728 42 1 0 0.534643 10.864793 -0.868132 43 1 0 -1.328729 11.713605 0.596341 44 1 0 -0.907545 10.831523 5.209490 45 1 0 0.199173 9.921048 6.243318 46 1 0 -0.412155 6.452171 3.721672 47 1 0 -2.178102 6.518180 3.627619 48 1 0 -1.197716 7.387443 2.442133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382629 3.401846 5.619256 3.012848 0.000000 6 N 6.202047 4.665386 5.724477 3.113801 1.348681 7 N 7.487703 4.498618 5.767308 4.819133 2.185702 8 N 2.551100 5.225479 7.390689 2.793616 4.523580 9 N 9.328367 12.568293 13.214521 9.002490 10.430042 10 C 7.364438 5.126592 5.781943 4.237991 2.077032 11 C 6.296993 3.287807 5.641610 4.141750 1.342568 12 C 3.966854 2.903771 5.893347 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752965 3.991134 5.463723 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301201 17 C 1.711866 6.243505 9.474284 4.990794 5.951786 18 C 2.538383 6.275041 8.760628 4.097415 5.467155 19 C 8.171580 11.458466 12.308112 7.974153 9.425899 20 C 3.975438 7.546964 9.488409 4.770955 6.242647 21 C 4.688188 8.631982 10.857556 6.108091 7.267056 22 C 6.059615 9.846586 11.669329 6.984821 8.201152 23 C 6.749029 10.107787 11.256511 6.766956 8.246093 24 C 6.283989 9.205520 9.944313 5.592038 7.362118 25 C 4.971899 7.896523 8.988368 4.458809 6.311299 26 C 5.204128 2.363726 3.615442 2.349641 2.869862 27 C 6.352223 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021577 4.602979 29 C 7.740953 3.611719 2.347437 4.930927 4.929544 30 C 6.833869 2.344126 3.602732 4.781205 4.368311 31 C 5.531246 1.355772 4.055061 3.669369 3.334827 32 H 8.283943 6.171980 6.163879 4.913748 3.115238 33 H 6.208883 2.657522 5.894335 4.682797 2.125880 34 H 4.138695 4.753305 5.717101 0.972602 3.451371 35 H 2.844896 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132800 10.547818 6.047818 6.851435 37 H 4.410462 8.649398 11.383066 6.625183 7.512204 38 H 6.753029 10.705036 12.721817 8.011595 9.059313 39 H 7.106788 9.642587 9.787472 5.758535 7.679970 40 H 4.915185 7.283274 7.966886 3.581692 5.776631 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889344 43 H 7.269945 2.557587 4.499282 5.745264 5.020508 44 H 3.696820 2.323811 6.411249 3.345481 2.051439 45 H 3.624987 3.890332 6.706614 2.569225 2.057735 46 H 4.223778 4.805380 5.409626 2.567400 5.213754 47 H 3.538319 4.576943 6.401319 3.903343 5.931480 48 H 4.648432 3.724841 4.678734 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850258 6.688093 0.000000 9 N 9.807051 12.012284 7.606813 0.000000 10 C 1.318932 1.355930 6.152133 10.863068 0.000000 11 C 2.201369 1.318663 5.760551 11.720520 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198280 4.419698 2.953874 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008175 5.715088 15 C 5.691014 6.889051 3.133087 10.287454 6.726703 16 C 4.971820 6.463479 1.301537 8.865644 6.189140 17 C 6.463569 8.097475 2.300814 7.744381 7.716057 18 C 5.740936 7.617438 1.376349 6.843735 7.045201 19 C 8.882510 11.095709 6.465057 1.159414 9.992922 20 C 6.220578 8.289062 2.455743 5.377781 7.515907 21 C 7.229121 9.254637 3.729608 4.819514 8.482321 22 C 7.971919 10.079876 4.867801 3.501348 9.181060 23 C 7.830843 10.036747 5.070826 2.586423 9.011797 24 C 6.911010 9.155695 4.228669 3.501567 8.108665 25 C 6.047391 8.245409 2.849237 4.820622 7.316357 26 C 3.621236 4.165704 4.409946 11.310339 4.258519 27 C 4.000642 4.543397 5.167416 11.524353 4.469939 28 C 4.962931 4.962430 6.510105 12.848685 5.124488 29 C 5.550306 5.068312 7.178617 13.908598 5.572740 30 C 5.279991 4.722858 6.658383 13.739971 5.398631 31 C 4.366329 4.258640 5.336318 12.503013 4.761826 32 H 2.094531 2.144697 6.883069 10.891957 1.077440 33 H 3.224363 2.147002 6.088909 12.467765 3.140536 34 H 3.497417 5.417418 1.961283 8.143398 4.744704 35 H 5.063380 5.866718 3.314892 10.914407 6.005888 36 H 7.351152 8.954544 3.340556 7.705690 8.582052 37 H 7.624971 9.511947 4.075903 5.620153 8.858114 38 H 8.841529 10.899571 5.825722 3.483165 10.018511 39 H 7.088704 9.347356 4.861796 3.484090 8.221034 40 H 5.505063 7.690731 2.492031 5.631990 6.768376 41 H 3.954415 4.918960 4.919416 10.749329 4.542449 42 H 6.461665 5.754134 8.247091 14.916448 6.338515 43 H 6.035255 5.191597 7.413517 14.629787 6.057091 44 H 3.283770 3.899715 3.763623 10.633724 4.107086 45 H 2.618476 4.195365 2.695692 8.930861 3.814516 46 H 5.622650 7.074754 2.924631 9.531955 6.711150 47 H 6.651937 7.841406 3.442848 10.486363 7.718217 48 H 5.879855 6.795543 4.132809 11.228160 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503807 1.499649 2.477763 17 C 7.054194 4.644515 4.772228 3.903888 4.682933 18 C 6.703041 4.263522 4.238387 3.656512 4.326013 19 C 10.730347 8.835931 8.881152 8.881422 9.192126 20 C 7.544420 5.242681 5.249810 4.912713 5.438191 21 C 8.531368 6.310004 6.508872 6.131034 6.725128 22 C 9.485461 7.381146 7.567841 7.321310 7.829416 23 C 9.563972 7.548606 7.585018 7.508315 7.869324 24 C 8.698307 6.686738 6.541369 6.558237 6.809064 25 C 7.652513 5.486572 5.287178 5.200072 5.508867 26 C 3.289670 2.527683 1.516853 2.516192 3.004264 27 C 4.022763 3.635859 2.525835 3.555050 3.567978 28 C 4.603269 4.771021 3.793505 4.696190 4.572093 29 C 4.614916 5.106161 4.334264 5.072575 5.081131 30 C 3.982034 4.384011 3.832055 4.406800 4.702409 31 C 3.266208 3.081920 2.546903 3.134063 3.707945 32 H 3.123155 4.454101 5.118964 6.635839 7.563613 33 H 1.077243 2.824366 3.702412 4.709087 5.898178 34 H 4.704734 2.636488 1.919518 2.479501 3.009346 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918805 5.584713 5.821972 4.936893 5.688609 37 H 8.707647 6.489546 6.815499 6.306820 7.009121 38 H 10.311795 8.253937 8.534810 8.253649 8.805283 39 H 9.001669 7.130950 6.869969 7.025349 7.144860 40 H 7.109991 4.979828 4.552372 4.566398 4.737595 41 H 4.531343 3.894747 2.722406 3.780365 3.654291 42 H 5.438301 6.153164 5.413616 6.115860 6.037381 43 H 4.437375 5.042178 4.676268 5.095394 5.453639 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087350 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772092 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828118 7.187914 6.530279 10.534336 7.363077 28 C 6.071576 8.466910 7.874888 11.877211 8.739277 29 C 6.522923 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910537 12.682274 9.047105 31 C 4.500106 6.782038 6.560217 11.426410 7.714702 32 H 7.059234 8.501407 7.732754 10.104711 8.038721 33 H 5.474127 7.182616 7.017609 11.440377 8.010756 34 H 2.470338 4.214158 3.203510 7.088258 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801415 6.920519 42 H 7.580116 9.971411 9.579860 13.921147 10.586349 43 H 6.474606 8.684665 8.601620 13.555058 9.809001 44 H 3.044611 4.662551 4.599597 9.535390 5.744013 45 H 2.631773 3.929859 3.455212 7.854318 4.314536 46 H 2.745160 4.782390 4.140479 8.473137 5.014406 47 H 2.699091 4.526499 4.395806 9.382242 5.560880 48 H 3.427878 5.713613 5.374975 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015538 9.053873 8.999571 7.885036 6.674438 27 C 8.706654 9.618986 9.369387 8.139040 7.046757 28 C 10.083641 11.000470 10.732933 9.484243 8.412848 29 C 10.820405 11.833986 11.694231 10.505097 9.356408 30 C 10.279636 11.387075 11.407665 10.316501 9.085672 31 C 8.923650 10.050476 10.126486 9.084963 7.825988 32 H 8.966041 9.529723 9.243965 8.345843 7.705017 33 H 8.978202 10.028534 10.214709 9.380355 8.252603 34 H 5.149251 6.027630 5.844140 4.703371 3.517865 35 H 6.802474 8.064207 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286428 9.087100 8.705370 7.418605 6.423745 42 H 11.894965 12.899885 12.734365 11.525822 10.396848 43 H 10.990515 12.148164 12.253520 11.212317 9.951652 44 H 6.707976 7.877707 8.206631 7.445486 6.197657 45 H 5.310512 6.356017 6.568120 5.796650 4.630882 46 H 6.362728 7.338465 7.212642 6.061749 4.842041 47 H 6.749215 7.894676 8.044757 7.085167 5.784588 48 H 7.780699 8.868332 8.852760 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137624 5.712837 6.259569 6.255142 33 H 3.393926 4.307539 4.737190 4.448550 3.558024 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234993 8.256594 9.528858 9.938520 9.113533 37 H 8.326262 9.154261 10.513619 11.135771 10.472806 38 H 10.034504 10.646446 12.028839 12.830295 12.335244 39 H 8.101020 8.172765 9.469652 10.584642 10.536091 40 H 5.845610 6.097644 7.445850 8.444690 8.270164 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611731 4.716621 5.485257 5.324351 47 H 3.995952 4.611067 5.522613 5.912996 5.448143 48 H 2.664145 3.038880 3.795291 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717566 0.000000 33 H 2.932050 4.152755 0.000000 34 H 4.416203 5.388313 5.246274 0.000000 35 H 2.804266 7.004579 4.399251 3.488745 0.000000 36 H 7.763672 9.348834 8.016679 5.250533 5.199777 37 H 9.098731 9.414909 9.050790 5.696812 6.828834 38 H 10.984098 10.351083 10.832923 7.057645 8.936630 39 H 9.377311 8.350059 9.752823 4.963898 8.038059 40 H 7.067237 7.169691 7.724657 2.690978 5.585011 41 H 3.358322 5.064630 5.006828 3.154353 4.414025 42 H 3.376736 6.943145 5.222319 6.904330 5.947167 43 H 2.129381 6.933857 3.785089 6.532442 4.530476 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682289 3.705188 2.395452 3.255566 46 H 4.353281 7.438490 6.391988 2.552900 3.054031 47 H 4.500952 8.579680 6.691645 3.837273 2.508572 48 H 3.199572 7.595254 5.774948 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844808 10.138258 7.348359 5.422634 42 H 10.993724 12.213775 13.900967 11.566655 9.466209 43 H 9.610345 11.099121 13.062656 11.485660 9.182390 44 H 5.522564 6.719491 8.685151 7.983070 5.777140 45 H 4.826479 5.503176 7.206615 6.318430 4.272186 46 H 5.800009 6.802141 8.358519 6.287352 3.970866 47 H 5.429672 6.936610 8.818333 7.499800 5.133139 48 H 6.718202 8.072401 9.857018 7.990535 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436922 6.187931 4.651638 4.331920 47 H 4.720205 6.816436 6.074744 4.766713 4.906407 48 H 3.315798 5.104006 4.705293 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497236067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098715040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000005 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2681 2541. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000183 0.000005702 0.000002202 2 9 0.000002955 0.000004251 0.000001990 3 9 -0.000002716 -0.000002445 -0.000001305 4 8 -0.000001085 -0.000001326 -0.000000621 5 7 0.000004547 -0.000001323 0.000000315 6 7 0.000004431 -0.000003754 -0.000001044 7 7 0.000007520 -0.000002997 -0.000000223 8 7 -0.000001420 0.000001230 0.000000291 9 7 -0.000003541 -0.000007528 -0.000003254 10 6 0.000006313 -0.000004553 -0.000001063 11 6 0.000006594 -0.000001212 0.000000264 12 6 0.000003222 0.000000702 0.000000643 13 6 0.000000276 0.000000879 0.000000273 14 6 -0.000001118 0.000003206 0.000001106 15 6 -0.000004079 0.000003370 0.000000794 16 6 -0.000001068 0.000003234 0.000001036 17 6 -0.000000202 0.000004059 0.000001529 18 6 -0.000001162 0.000001680 0.000000648 19 6 -0.000003491 -0.000005753 -0.000002889 20 6 -0.000001650 -0.000000214 -0.000000291 21 6 -0.000000825 -0.000000046 -0.000000077 22 6 -0.000001291 -0.000001895 -0.000000921 23 6 -0.000002613 -0.000004034 -0.000001767 24 6 -0.000003468 -0.000004255 -0.000001963 25 6 -0.000002892 -0.000002387 -0.000001271 26 6 0.000000038 0.000000943 0.000000282 27 6 -0.000001389 -0.000000826 -0.000000356 28 6 -0.000001323 -0.000000749 -0.000000520 29 6 -0.000000133 0.000001069 0.000000382 30 6 0.000001316 0.000002715 0.000001372 31 6 0.000001587 0.000002509 0.000001196 32 1 0.000006590 -0.000006709 -0.000001773 33 1 0.000006881 0.000000883 0.000001156 34 1 -0.000001308 -0.000001202 -0.000000633 35 1 -0.000000093 0.000004748 0.000001838 36 1 0.000000142 0.000004866 0.000001893 37 1 0.000000164 0.000001607 0.000000625 38 1 -0.000000783 -0.000001679 -0.000000793 39 1 -0.000004469 -0.000005868 -0.000002818 40 1 -0.000003537 -0.000002545 -0.000001423 41 1 -0.000002276 -0.000002286 -0.000001151 42 1 -0.000000177 0.000001047 0.000000364 43 1 0.000002426 0.000004164 0.000001886 44 1 0.000004131 0.000002334 0.000001423 45 1 0.000003123 0.000000060 0.000000378 46 1 -0.000005071 0.000001769 0.000000064 47 1 -0.000005006 0.000005057 0.000001343 48 1 -0.000004253 0.000003501 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007528 RMS 0.000002804 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 0.000000058 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= 2.23D-11 DEPred=-9.20D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.42415458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.108372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103237 6.707003 2 9 0 -1.697912 11.030878 3.033299 3 9 0 2.321200 9.169580 -0.074186 4 8 0 1.177297 8.315309 4.492419 5 7 0 1.079618 11.286700 4.980754 6 7 0 2.365447 11.070346 5.325393 7 7 0 2.158497 13.025120 4.211852 8 7 0 -0.480522 7.326298 6.511772 9 7 0 3.577076 4.014996 12.028541 10 6 0 2.968272 12.140135 4.844001 11 6 0 0.977179 12.448411 4.315604 12 6 0 0.046897 10.313823 5.240870 13 6 0 0.063475 9.133617 4.239534 14 6 0 -1.258144 8.319281 4.395899 15 6 0 -1.262530 7.089606 3.487111 16 6 0 -1.427918 7.895403 5.824342 17 6 0 -2.170516 7.374895 8.072318 18 6 0 -0.877205 7.027848 7.795481 19 6 0 2.820741 4.525137 11.313031 20 6 0 0.069098 6.385301 8.712480 21 6 0 -0.209370 6.270701 10.078584 22 6 0 0.686369 5.659792 10.934055 23 6 0 1.889812 5.153182 10.432530 24 6 0 2.181369 5.264836 9.070354 25 6 0 1.275702 5.875488 8.223198 26 6 0 0.192783 9.629641 2.811920 27 6 0 1.221358 9.171556 1.995050 28 6 0 1.317753 9.627877 0.693666 29 6 0 0.424144 10.533342 0.153394 30 6 0 -0.604220 11.000341 0.960179 31 6 0 -0.697888 10.542411 2.259044 32 1 0 4.028974 12.289487 4.960106 33 1 0 0.037387 12.824329 3.946919 34 1 0 0.991751 7.854004 5.328317 35 1 0 -2.085140 8.975109 4.125323 36 1 0 -2.727337 7.232285 8.982055 37 1 0 -1.127578 6.672468 10.482512 38 1 0 0.464489 5.577878 11.987992 39 1 0 3.110674 4.872310 8.683940 40 1 0 1.494896 5.956701 7.169156 41 1 0 1.937670 8.464647 2.381747 42 1 0 0.534647 10.864768 -0.868142 43 1 0 -1.328745 11.713567 0.596313 44 1 0 -0.907572 10.831538 5.209463 45 1 0 0.199129 9.921073 6.243317 46 1 0 -0.412124 6.452174 3.721687 47 1 0 -2.178071 6.518160 3.627624 48 1 0 -1.197690 7.387429 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849578 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647015 4.215468 4.784577 0.000000 5 N 5.382590 3.401867 5.619265 3.012836 0.000000 6 N 6.201991 4.665420 5.724537 3.113805 1.348681 7 N 7.487671 4.498654 5.767303 4.819108 2.185702 8 N 2.551100 5.225488 7.390682 2.793617 4.523587 9 N 9.328366 12.568312 13.214497 9.002486 10.430066 10 C 7.364388 5.126633 5.781994 4.237982 2.077032 11 C 6.296971 3.287829 5.641576 4.141720 1.342568 12 C 3.966819 2.903773 5.893349 2.414962 1.442450 13 C 3.993441 2.856061 4.868962 1.405054 2.493536 14 C 2.844652 3.066403 5.789332 2.437356 3.822664 15 C 3.752988 3.991131 5.463721 2.909595 5.033113 16 C 1.731159 4.206426 7.104368 2.955923 4.301194 17 C 1.711866 6.243499 9.474278 4.990782 5.951753 18 C 2.538383 6.275044 8.760620 4.097407 5.467144 19 C 8.171579 11.458484 12.308090 7.974149 9.425921 20 C 3.975438 7.546973 9.488396 4.770948 6.242647 21 C 4.688190 8.631980 10.857533 6.108069 7.267022 22 C 6.059616 9.846589 11.669304 6.984802 8.201130 23 C 6.749029 10.107803 11.256492 6.766952 8.246109 24 C 6.283986 9.205547 9.944304 5.592051 7.362169 25 C 4.971896 7.896548 8.988363 4.458825 6.311347 26 C 5.204118 2.363726 3.615442 2.349641 2.869872 27 C 6.352218 3.613472 2.343372 2.640446 3.661742 28 C 7.503063 4.066513 1.344075 4.021578 4.602991 29 C 7.740948 3.611719 2.347437 4.930927 4.929563 30 C 6.833861 2.344125 3.602732 4.781205 4.368333 31 C 5.531236 1.355772 4.055061 3.669369 3.334847 32 H 8.283886 6.172026 6.163960 4.913745 3.115238 33 H 6.208878 2.657523 5.894258 4.682758 2.125879 34 H 4.138683 4.753307 5.717098 0.972602 3.451366 35 H 2.844897 2.359798 6.090117 3.348670 4.011348 36 H 2.442362 7.132792 10.547812 6.047805 6.851395 37 H 4.410465 8.649381 11.383036 6.625148 7.512137 38 H 6.753031 10.705032 12.721785 8.011568 9.059272 39 H 7.106785 9.642624 9.787470 5.758562 7.680051 40 H 4.915180 7.283310 7.966892 3.581734 5.776716 41 H 6.501266 4.497501 2.583724 2.248423 3.931294 42 H 8.764895 4.498127 2.587625 5.970624 5.889363 43 H 7.269936 2.557587 4.499282 5.745263 5.020533 44 H 3.696796 2.323804 6.411242 3.345481 2.051440 45 H 3.624931 3.890328 6.706621 2.569228 2.057733 46 H 4.223800 4.805378 5.409622 2.567403 5.213750 47 H 3.538354 4.576941 6.401317 3.903345 5.931481 48 H 4.648452 3.724837 4.678732 3.271877 5.180253 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688096 0.000000 9 N 9.807049 12.012299 7.606810 0.000000 10 C 1.318932 1.355930 6.152127 10.863063 0.000000 11 C 2.201369 1.318663 5.760563 11.720552 2.082952 12 C 2.440316 3.587320 3.289175 9.910089 3.468047 13 C 3.198294 4.419693 2.953879 9.960638 4.224023 14 C 4.643569 5.818267 2.463256 10.008169 5.715094 15 C 5.691027 6.889050 3.133072 10.287421 6.726713 16 C 4.971804 6.463474 1.301537 8.865642 6.189127 17 C 6.463507 8.097444 2.300814 7.744380 7.716002 18 C 5.740899 7.617425 1.376349 6.843734 7.045168 19 C 8.882504 11.095721 6.465054 1.159414 9.992913 20 C 6.220549 8.289056 2.455742 5.377780 7.515880 21 C 7.229046 9.254595 3.729605 4.819514 8.482247 22 C 7.971857 10.079843 4.867798 3.501348 9.180996 23 C 7.830831 10.036754 5.070824 2.586422 9.011783 24 C 6.911047 9.155741 4.228668 3.501566 8.108700 25 C 6.047427 8.245451 2.849237 4.820621 7.316390 26 C 3.621277 4.165709 4.409947 11.310340 4.258553 27 C 4.000691 4.543391 5.167413 11.524342 4.469976 28 C 4.962990 4.962434 6.510101 12.848671 5.124542 29 C 5.550369 5.068335 7.178615 13.908591 5.572805 30 C 5.280049 4.722893 6.658384 13.739975 5.398694 31 C 4.366376 4.258667 5.336322 12.503021 4.761875 32 H 2.094531 2.144697 6.883057 10.891932 1.077440 33 H 3.224362 2.147002 6.088928 12.467813 3.140536 34 H 3.497415 5.417402 1.961282 8.143395 4.744694 35 H 5.063390 5.866732 3.314893 10.914406 6.005902 36 H 7.351078 8.954505 3.340556 7.705689 8.581984 37 H 7.624857 9.511870 4.075899 5.620154 8.858001 38 H 8.841441 10.899515 5.825718 3.483166 10.018420 39 H 7.088784 9.347435 4.861796 3.484088 8.221113 40 H 5.505151 7.690811 2.492033 5.631990 6.768459 41 H 3.954455 4.918940 4.919410 10.749310 4.542471 42 H 6.461731 5.754160 8.247089 14.916440 6.338586 43 H 6.035311 5.191643 7.413520 14.629795 6.057158 44 H 3.283767 3.899720 3.763653 10.633773 4.107086 45 H 2.618463 4.195365 2.695709 8.930906 3.814508 46 H 5.622659 7.074743 2.924611 9.531913 6.711152 47 H 6.651945 7.841408 3.442829 10.486322 7.718226 48 H 5.879880 6.795547 4.132795 11.228127 6.761095 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439259 1.547849 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866812 3.896902 2.549983 1.529058 0.000000 16 C 5.365693 2.892106 2.503806 1.499649 2.477764 17 C 7.054179 4.644494 4.772217 3.903889 4.682943 18 C 6.703042 4.263524 4.238384 3.656511 4.326008 19 C 10.730376 8.835963 8.881158 8.881416 9.192096 20 C 7.544430 5.242696 5.249811 4.912710 5.438176 21 C 8.531350 6.309991 6.508859 6.131029 6.725122 22 C 9.485452 7.381144 7.567832 7.321305 7.829403 23 C 9.563997 7.548634 7.585022 7.508310 7.869297 24 C 8.698360 6.686793 6.541389 6.558233 6.809026 25 C 7.652563 5.486626 5.287199 5.200069 5.508831 26 C 3.289652 2.527684 1.516853 2.516192 3.004263 27 C 4.022732 3.635860 2.525834 3.555050 3.567977 28 C 4.603242 4.771023 3.793505 4.696189 4.572090 29 C 4.614903 5.106164 4.334264 5.072573 5.081127 30 C 3.982036 4.384013 3.832055 4.406798 4.702404 31 C 3.266210 3.081922 2.546903 3.134061 3.707942 32 H 3.123155 4.454101 5.118977 6.635848 7.563630 33 H 1.077243 2.824365 3.702385 4.709080 5.898157 34 H 4.704719 2.636495 1.919520 2.479499 3.009340 35 H 4.634418 2.753576 2.157479 1.089607 2.153863 36 H 7.918786 5.584687 5.821959 4.936894 5.688623 37 H 8.707599 6.489505 6.815471 6.306814 7.009127 38 H 10.311770 8.253921 8.534793 8.253643 8.805276 39 H 9.001748 7.131026 6.870000 7.025345 7.144812 40 H 7.110069 4.979910 4.552411 4.566396 4.737545 41 H 4.531304 3.894747 2.722406 3.780365 3.654291 42 H 5.438289 6.153167 5.413616 6.115858 6.037377 43 H 4.437387 5.042180 4.676268 5.095392 5.453633 44 H 2.639233 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846460 4.213114 46 H 6.183669 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686160 3.498511 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598180 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714137 3.015035 2.496364 3.708427 1.398899 22 C 5.964674 4.392369 3.763906 2.446755 2.417185 23 C 6.305751 5.195466 4.257320 1.427008 2.791359 24 C 5.521180 4.938353 3.753450 2.446538 2.417686 25 C 4.140547 3.761304 2.479089 3.709132 1.398285 26 C 3.835223 6.191999 5.722768 10.258217 6.734809 27 C 4.828116 7.187906 6.530272 10.534325 7.363069 28 C 6.071574 8.466904 7.874882 11.877198 8.739268 29 C 6.522921 8.911644 8.507848 12.898825 9.517891 30 C 5.829168 8.135089 7.910536 12.682278 9.047106 31 C 4.500105 6.782031 6.560216 11.426418 7.714705 32 H 7.059217 8.501339 7.732709 10.104683 8.038678 33 H 5.474134 7.182624 7.017627 11.440422 8.010784 34 H 2.470334 4.214145 3.203502 7.088255 3.802753 35 H 2.117634 4.259900 4.326776 9.774102 5.691209 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825383 2.718484 2.721970 4.570560 2.155809 38 H 6.851474 5.050249 4.634620 2.667538 3.396652 39 H 6.157532 5.876051 4.619403 2.667716 3.397226 40 H 3.756318 4.032644 2.677032 4.580277 2.144398 41 H 4.847956 7.102630 6.268686 9.801397 6.920507 42 H 7.580114 9.971407 9.579856 13.921139 10.586344 43 H 6.474604 8.684660 8.601620 13.555066 9.809004 44 H 3.044622 4.662547 4.599616 9.535437 5.744043 45 H 2.631760 3.929820 3.455207 7.854360 4.314551 46 H 2.745160 4.782400 4.140470 8.473098 5.014385 47 H 2.699092 4.526517 4.395801 9.382203 5.560861 48 H 3.427878 5.713623 5.374969 10.150530 6.475045 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782551 2.404164 1.382318 0.000000 26 C 8.015523 9.053862 8.999571 7.885049 6.674452 27 C 8.706634 9.618967 9.369377 8.139043 7.046761 28 C 10.083621 11.000451 10.732922 9.484243 8.412849 29 C 10.820390 11.833972 11.694226 10.505102 9.356413 30 C 10.279626 11.387067 11.407668 10.316514 9.085685 31 C 8.923641 10.050470 10.126492 9.084980 7.826005 32 H 8.965945 9.529635 9.243932 8.345868 7.705041 33 H 8.978209 10.028551 10.214750 9.380415 8.252658 34 H 5.149230 6.027613 5.844137 4.703384 3.517881 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909841 4.235142 5.267315 5.289050 4.294309 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286403 9.087075 8.705354 7.418601 6.423744 42 H 11.894949 12.899870 12.734357 11.525825 10.396852 43 H 10.990508 12.148160 12.253527 11.212333 9.951667 44 H 6.707984 7.877725 8.206674 7.445550 6.197718 45 H 5.310495 6.356016 6.568157 5.796719 4.630949 46 H 6.362718 7.338447 7.212607 6.061701 4.841996 47 H 6.749215 7.894665 8.044723 7.085114 5.784537 48 H 7.780692 8.868319 8.852734 7.736711 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138662 5.137680 5.712915 6.259658 6.255222 33 H 3.393877 4.307474 4.737119 4.448486 3.557978 34 H 3.181744 3.591565 4.973218 5.854985 5.614908 35 H 2.709681 3.938221 4.876685 4.949829 4.038914 36 H 7.234984 8.256586 9.528851 9.938514 9.113527 37 H 8.326237 9.154232 10.513591 11.135747 10.472785 38 H 10.034486 10.646420 12.028813 12.830274 12.335230 39 H 8.101044 8.172777 9.469660 10.584655 10.536114 40 H 5.845639 6.097663 7.445864 8.444706 8.270187 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197659 5.176225 5.237005 4.263442 45 H 3.443757 4.433340 5.668855 6.124758 5.451765 46 H 3.360042 3.611728 4.716617 5.485252 5.324345 47 H 3.995952 4.611066 5.522611 5.912992 5.448139 48 H 2.664145 3.038881 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717626 0.000000 33 H 2.932013 4.152755 0.000000 34 H 4.416204 5.388304 5.246256 0.000000 35 H 2.804265 7.004596 4.399254 3.488744 0.000000 36 H 7.763664 9.348749 8.016686 5.250519 5.199779 37 H 9.098710 9.414771 9.050774 5.696781 6.828831 38 H 10.984085 10.350963 10.832927 7.057621 8.936630 39 H 9.377339 8.350134 9.752901 4.963923 8.038062 40 H 7.067265 7.169772 7.724730 2.691022 5.585013 41 H 3.358322 5.064671 5.006762 3.154350 4.414026 42 H 3.376736 6.943243 5.222256 6.904329 5.947166 43 H 2.129381 6.933940 3.785058 6.532442 4.530474 44 H 2.971959 5.153376 2.541295 3.533733 2.451195 45 H 4.130997 4.682278 3.705199 2.395464 3.255554 46 H 4.353277 7.438499 6.391959 2.552891 3.054031 47 H 4.500949 8.579693 6.691634 3.837265 2.508573 48 H 3.199568 7.595286 5.774917 3.652585 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263624 0.000000 38 H 4.686200 2.449341 0.000000 39 H 6.304025 4.943502 4.291489 0.000000 40 H 4.768749 4.285793 4.942309 2.466011 0.000000 41 H 8.175883 8.844775 10.138226 7.348364 5.422650 42 H 10.993719 12.213751 13.900946 11.566665 9.466222 43 H 9.610340 11.099103 13.062646 11.485685 9.182414 44 H 5.522555 6.719473 8.685156 7.983151 5.777221 45 H 4.826435 5.503123 7.206597 6.318524 4.272286 46 H 5.800022 6.802144 8.358507 6.287291 3.970801 47 H 5.429696 6.936630 8.818333 7.499731 5.133066 48 H 6.718215 8.072404 9.857010 7.990490 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657634 6.246470 4.715562 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371501 6.436916 6.187925 4.651642 4.331917 47 H 4.720206 6.816432 6.074739 4.766719 4.906398 48 H 3.315800 5.104001 4.705286 4.427657 4.776968 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496002553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097481605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000010 0.000017 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3327 2859. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000027 0.000005708 0.000002234 2 9 0.000002823 0.000004380 0.000002032 3 9 -0.000002799 -0.000002412 -0.000001236 4 8 -0.000001071 -0.000001375 -0.000000692 5 7 0.000005120 -0.000001256 -0.000000323 6 7 0.000004847 -0.000003619 -0.000000555 7 7 0.000007328 -0.000003207 -0.000000457 8 7 -0.000001521 0.000001342 0.000000324 9 7 -0.000003732 -0.000007431 -0.000003362 10 6 0.000006147 -0.000005031 -0.000001077 11 6 0.000006182 -0.000000504 0.000000751 12 6 0.000003057 0.000000382 0.000000552 13 6 0.000000224 0.000000619 0.000000414 14 6 -0.000001163 0.000003145 0.000001083 15 6 -0.000004037 0.000003439 0.000000858 16 6 -0.000000654 0.000003077 0.000001246 17 6 -0.000000359 0.000004034 0.000001508 18 6 -0.000001017 0.000001762 0.000000382 19 6 -0.000003070 -0.000005945 -0.000002620 20 6 -0.000001601 -0.000000269 -0.000000319 21 6 -0.000000927 -0.000000018 -0.000000101 22 6 -0.000001364 -0.000001917 -0.000000913 23 6 -0.000002678 -0.000004004 -0.000001902 24 6 -0.000003448 -0.000004201 -0.000002002 25 6 -0.000002906 -0.000002350 -0.000001269 26 6 0.000000321 0.000000732 0.000000461 27 6 -0.000001090 -0.000000915 -0.000000695 28 6 -0.000001451 -0.000000728 -0.000000328 29 6 0.000000027 0.000000957 0.000000380 30 6 0.000001448 0.000002783 0.000001006 31 6 0.000001227 0.000002809 0.000001194 32 1 0.000006617 -0.000006718 -0.000001823 33 1 0.000006845 0.000000901 0.000001193 34 1 -0.000001370 -0.000001152 -0.000000602 35 1 -0.000000156 0.000004807 0.000001815 36 1 0.000000107 0.000004878 0.000001909 37 1 0.000000148 0.000001545 0.000000629 38 1 -0.000000807 -0.000001721 -0.000000728 39 1 -0.000004456 -0.000005825 -0.000002798 40 1 -0.000003518 -0.000002505 -0.000001390 41 1 -0.000002348 -0.000002250 -0.000001172 42 1 -0.000000212 0.000001052 0.000000417 43 1 0.000002419 0.000004167 0.000001925 44 1 0.000004012 0.000002382 0.000001374 45 1 0.000003171 0.000000109 0.000000450 46 1 -0.000005063 0.000001771 0.000000076 47 1 -0.000005024 0.000005052 0.000001340 48 1 -0.000004256 0.000003520 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007431 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000074 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= 4.55D-12 DEPred=-3.11D-11 R=-1.46D-01 Trust test=-1.46D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.98336052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45456 0.54544 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 -0.00000 0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03569 0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 -0.00000 0.00000 -0.00000 2.64238 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 -0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 -0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 0.00000 2.24841 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 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0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13697 0.00000 -0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.137871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706995 2 9 0 -1.697900 11.030888 3.033312 3 9 0 2.321190 9.169577 -0.074194 4 8 0 1.177294 8.315292 4.492410 5 7 0 1.079630 11.286691 4.980748 6 7 0 2.365466 11.070328 5.325355 7 7 0 2.158498 13.025119 4.211847 8 7 0 -0.480522 7.326301 6.511775 9 7 0 3.577078 4.015023 12.028558 10 6 0 2.968284 12.140120 4.843963 11 6 0 0.977179 12.448413 4.315620 12 6 0 0.046912 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258146 8.319283 4.395900 15 6 0 -1.262542 7.089610 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374875 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525157 11.313044 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209389 6.270676 10.078581 22 6 0 0.686352 5.659774 10.934055 23 6 0 1.889812 5.153195 10.432539 24 6 0 2.181384 5.264873 9.070369 25 6 0 1.275716 5.875518 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995045 28 6 0 1.317748 9.627877 0.693663 29 6 0 0.424144 10.533351 0.153399 30 6 0 -0.604214 11.000354 0.960188 31 6 0 -0.697882 10.542418 2.259051 32 1 0 4.028990 12.289466 4.960044 33 1 0 0.037380 12.824340 3.946963 34 1 0 0.991750 7.853992 5.328311 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727350 7.232258 8.982045 37 1 0 -1.127611 6.672417 10.482503 38 1 0 0.464460 5.577841 11.987988 39 1 0 3.110702 4.872371 8.683961 40 1 0 1.494922 5.956750 7.169172 41 1 0 1.937662 8.464635 2.381737 42 1 0 0.534646 10.864782 -0.868136 43 1 0 -1.328735 11.713587 0.596328 44 1 0 -0.907558 10.831529 5.209478 45 1 0 0.199153 9.921060 6.243318 46 1 0 -0.412141 6.452172 3.721679 47 1 0 -2.178087 6.518171 3.627621 48 1 0 -1.197704 7.387436 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382610 3.401856 5.619260 3.012843 0.000000 6 N 6.202021 4.665401 5.724503 3.113803 1.348681 7 N 7.487687 4.498634 5.767306 4.819122 2.185702 8 N 2.551100 5.225483 7.390686 2.793616 4.523583 9 N 9.328367 12.568302 13.214510 9.002488 10.430054 10 C 7.364415 5.126610 5.781965 4.237988 2.077032 11 C 6.296982 3.287817 5.641595 4.141737 1.342568 12 C 3.966837 2.903772 5.893347 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752976 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474281 4.990788 5.951771 18 C 2.538383 6.275043 8.760624 4.097411 5.467150 19 C 8.171579 11.458474 12.308101 7.974151 9.425910 20 C 3.975438 7.546968 9.488403 4.770952 6.242647 21 C 4.688189 8.631981 10.857545 6.108081 7.267040 22 C 6.059615 9.846587 11.669317 6.984812 8.201142 23 C 6.749029 10.107795 11.256502 6.766954 8.246101 24 C 6.283988 9.205533 9.944309 5.592044 7.362143 25 C 4.971898 7.896535 8.988366 4.458816 6.311322 26 C 5.204123 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021578 4.602984 29 C 7.740951 3.611719 2.347437 4.930927 4.929553 30 C 6.833865 2.344125 3.602732 4.781205 4.368321 31 C 5.531242 1.355772 4.055061 3.669369 3.334835 32 H 8.283917 6.172000 6.163914 4.913747 3.115238 33 H 6.208880 2.657523 5.894301 4.682780 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132796 10.547815 6.047812 6.851416 37 H 4.410464 8.649390 11.383052 6.625167 7.512173 38 H 6.753030 10.705034 12.721801 8.011583 9.059294 39 H 7.106786 9.642605 9.787471 5.758547 7.680009 40 H 4.915183 7.283291 7.966889 3.581712 5.776672 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889352 43 H 7.269941 2.557587 4.499282 5.745263 5.020519 44 H 3.696808 2.323808 6.411246 3.345481 2.051440 45 H 3.624961 3.890330 6.706617 2.569227 2.057734 46 H 4.223788 4.805379 5.409624 2.567401 5.213752 47 H 3.538335 4.576943 6.401319 3.903344 5.931481 48 H 4.648441 3.724839 4.678733 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807051 12.012292 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863067 0.000000 11 C 2.201369 1.318663 5.760557 11.720535 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198286 4.419696 2.953876 9.960634 4.224019 14 C 4.643565 5.818266 2.463258 10.008172 5.715091 15 C 5.691020 6.889051 3.133080 10.287438 6.726708 16 C 4.971813 6.463476 1.301537 8.865643 6.189134 17 C 6.463540 8.097461 2.300814 7.744381 7.716032 18 C 5.740919 7.617432 1.376349 6.843734 7.045187 19 C 8.882508 11.095716 6.465056 1.159414 9.992919 20 C 6.220565 8.289059 2.455743 5.377780 7.515895 21 C 7.229087 9.254617 3.729607 4.819514 8.482287 22 C 7.971891 10.079861 4.867800 3.501348 9.181031 23 C 7.830838 10.036751 5.070825 2.586422 9.011792 24 C 6.911029 9.155718 4.228668 3.501567 8.108683 25 C 6.047409 8.245430 2.849237 4.820621 7.316374 26 C 3.621255 4.165706 4.409947 11.310339 4.258534 27 C 4.000663 4.543394 5.167415 11.524348 4.469955 28 C 4.962957 4.962431 6.510103 12.848678 5.124512 29 C 5.550334 5.068322 7.178616 13.908594 5.572768 30 C 5.280017 4.722873 6.658384 13.739973 5.398659 31 C 4.366350 4.258652 5.336320 12.503017 4.761848 32 H 2.094531 2.144697 6.883064 10.891947 1.077440 33 H 3.224362 2.147002 6.088917 12.467787 3.140536 34 H 3.497416 5.417411 1.961283 8.143396 4.744699 35 H 5.063384 5.866724 3.314893 10.914406 6.005894 36 H 7.351118 8.954526 3.340556 7.705689 8.582020 37 H 7.624918 9.511911 4.075901 5.620154 8.858061 38 H 8.841488 10.899545 5.825720 3.483165 10.018469 39 H 7.088743 9.347395 4.861796 3.484089 8.221073 40 H 5.505106 7.690770 2.492032 5.631990 6.768416 41 H 3.954432 4.918951 4.919414 10.749320 4.542458 42 H 6.461694 5.754145 8.247090 14.916444 6.338546 43 H 6.035280 5.191617 7.413518 14.629791 6.057121 44 H 3.283769 3.899717 3.763637 10.633747 4.107086 45 H 2.618470 4.195365 2.695700 8.930882 3.814513 46 H 5.622654 7.074749 2.924621 9.531935 6.711151 47 H 6.651940 7.841407 3.442839 10.486344 7.718221 48 H 5.879866 6.795545 4.132802 11.228144 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892107 2.503807 1.499649 2.477764 17 C 7.054187 4.644505 4.772223 3.903889 4.682938 18 C 6.703042 4.263523 4.238386 3.656512 4.326011 19 C 10.730361 8.835946 8.881155 8.881419 9.192112 20 C 7.544424 5.242688 5.249811 4.912712 5.438184 21 C 8.531359 6.309998 6.508866 6.131032 6.725125 22 C 9.485456 7.381145 7.567836 7.321307 7.829410 23 C 9.563984 7.548619 7.585020 7.508313 7.869311 24 C 8.698332 6.686764 6.541378 6.558235 6.809046 25 C 7.652537 5.486597 5.287188 5.200071 5.508850 26 C 3.289662 2.527683 1.516853 2.516192 3.004263 27 C 4.022750 3.635859 2.525834 3.555050 3.567978 28 C 4.603258 4.771021 3.793505 4.696190 4.572092 29 C 4.614910 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707944 32 H 3.123155 4.454101 5.118969 6.635843 7.563621 33 H 1.077243 2.824365 3.702400 4.709084 5.898169 34 H 4.704728 2.636491 1.919519 2.479500 3.009343 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918796 5.584701 5.821966 4.936893 5.688616 37 H 8.707623 6.489527 6.815486 6.306817 7.009124 38 H 10.311783 8.253929 8.534802 8.253646 8.805280 39 H 9.001707 7.130986 6.869984 7.025347 7.144838 40 H 7.110029 4.979867 4.552391 4.566397 4.737571 41 H 4.531326 3.894747 2.722406 3.780366 3.654291 42 H 5.438296 6.153165 5.413616 6.115860 6.037379 43 H 4.437381 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709132 1.398285 26 C 3.835224 6.192003 5.722770 10.258216 6.734810 27 C 4.828118 7.187910 6.530275 10.534331 7.363073 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682276 9.047106 31 C 4.500106 6.782035 6.560217 11.426414 7.714703 32 H 7.059226 8.501376 7.732734 10.104700 8.038702 33 H 5.474130 7.182619 7.017617 11.440397 8.010768 34 H 2.470336 4.214152 3.203506 7.088256 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801406 6.920514 42 H 7.580115 9.971409 9.579858 13.921143 10.586347 43 H 6.474605 8.684662 8.601620 13.555062 9.809002 44 H 3.044616 4.662549 4.599605 9.535411 5.744026 45 H 2.631767 3.929840 3.455209 7.854337 4.314543 46 H 2.745160 4.782394 4.140475 8.473119 5.014396 47 H 2.699092 4.526508 4.395804 9.382224 5.560871 48 H 3.427878 5.713618 5.374972 10.150546 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139041 7.046759 28 C 10.083632 11.000461 10.732927 9.484243 8.412848 29 C 10.820398 11.833979 11.694228 10.505099 9.356410 30 C 10.279632 11.387071 11.407667 10.316508 9.085678 31 C 8.923646 10.050473 10.126489 9.084971 7.825996 32 H 8.965997 9.529683 9.243952 8.345857 7.705030 33 H 8.978204 10.028541 10.214728 9.380383 8.252629 34 H 5.149241 6.027622 5.844138 4.703377 3.517872 35 H 6.802474 8.064206 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705362 7.418603 6.423744 42 H 11.894958 12.899878 12.734361 11.525823 10.396850 43 H 10.990511 12.148162 12.253523 11.212325 9.951660 44 H 6.707979 7.877715 8.206651 7.445516 6.197685 45 H 5.310504 6.356016 6.568137 5.796683 4.630914 46 H 6.362723 7.338457 7.212625 6.061727 4.842020 47 H 6.749215 7.894671 8.044741 7.085143 5.784564 48 H 7.780696 8.868326 8.852748 7.736730 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138637 5.137649 5.712871 6.259608 6.255177 33 H 3.393905 4.307511 4.737159 4.448522 3.558004 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938517 9.113531 37 H 8.326250 9.154247 10.513606 11.135760 10.472796 38 H 10.034495 10.646434 12.028826 12.830285 12.335237 39 H 8.101031 8.172771 9.469656 10.584648 10.536102 40 H 5.845624 6.097653 7.445856 8.444698 8.270175 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360044 3.611730 4.716620 5.485255 5.324348 47 H 3.995952 4.611067 5.522613 5.912995 5.448141 48 H 2.664145 3.038881 3.795290 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717592 0.000000 33 H 2.932034 4.152755 0.000000 34 H 4.416203 5.388309 5.246267 0.000000 35 H 2.804265 7.004586 4.399252 3.488744 0.000000 36 H 7.763668 9.348795 8.016681 5.250526 5.199778 37 H 9.098721 9.414845 9.050781 5.696797 6.828833 38 H 10.984092 10.351028 10.832924 7.057633 8.936630 39 H 9.377324 8.350096 9.752860 4.963910 8.038060 40 H 7.067250 7.169731 7.724692 2.690999 5.585012 41 H 3.358322 5.064647 5.006799 3.154352 4.414026 42 H 3.376736 6.943188 5.222291 6.904329 5.947167 43 H 2.129381 6.933893 3.785076 6.532442 4.530476 44 H 2.971963 5.153377 2.541288 3.533726 2.451193 45 H 4.130997 4.682285 3.705193 2.395458 3.255561 46 H 4.353280 7.438494 6.391976 2.552896 3.054031 47 H 4.500951 8.579686 6.691640 3.837269 2.508572 48 H 3.199571 7.595268 5.774934 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138243 7.348361 5.422641 42 H 10.993722 12.213764 13.900957 11.566660 9.466215 43 H 9.610343 11.099113 13.062651 11.485672 9.182401 44 H 5.522560 6.719481 8.685153 7.983108 5.777178 45 H 4.826459 5.503151 7.206606 6.318474 4.272233 46 H 5.800015 6.802142 8.358513 6.287323 3.970836 47 H 5.429683 6.936620 8.818333 7.499768 5.133105 48 H 6.718208 8.072403 9.857014 7.990514 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436920 6.187928 4.651640 4.331919 47 H 4.720206 6.816435 6.074742 4.766716 4.906403 48 H 3.315799 5.104004 4.705290 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496772982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098251988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000006 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1212 314. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000105 0.000005709 0.000002209 2 9 0.000002929 0.000004290 0.000001996 3 9 -0.000002727 -0.000002444 -0.000001293 4 8 -0.000001074 -0.000001360 -0.000000654 5 7 0.000004679 -0.000001341 0.000000099 6 7 0.000004582 -0.000003709 -0.000000861 7 7 0.000007535 -0.000003121 -0.000000269 8 7 -0.000001479 0.000001260 0.000000344 9 7 -0.000003641 -0.000007475 -0.000003323 10 6 0.000006243 -0.000004622 -0.000001131 11 6 0.000006450 -0.000000963 0.000000448 12 6 0.000003139 0.000000591 0.000000597 13 6 0.000000259 0.000000848 0.000000331 14 6 -0.000001131 0.000003172 0.000001080 15 6 -0.000004053 0.000003384 0.000000812 16 6 -0.000000902 0.000003185 0.000001101 17 6 -0.000000198 0.000004026 0.000001530 18 6 -0.000001109 0.000001706 0.000000566 19 6 -0.000003170 -0.000005933 -0.000002636 20 6 -0.000001651 -0.000000223 -0.000000315 21 6 -0.000000849 -0.000000031 -0.000000136 22 6 -0.000001418 -0.000001859 -0.000000887 23 6 -0.000002714 -0.000003976 -0.000001854 24 6 -0.000003445 -0.000004221 -0.000002099 25 6 -0.000002953 -0.000002350 -0.000001263 26 6 0.000000097 0.000000897 0.000000334 27 6 -0.000001294 -0.000000857 -0.000000457 28 6 -0.000001395 -0.000000716 -0.000000470 29 6 -0.000000079 0.000001027 0.000000390 30 6 0.000001371 0.000002722 0.000001270 31 6 0.000001481 0.000002595 0.000001192 32 1 0.000006586 -0.000006725 -0.000001790 33 1 0.000006858 0.000000891 0.000001169 34 1 -0.000001327 -0.000001187 -0.000000615 35 1 -0.000000119 0.000004771 0.000001832 36 1 0.000000128 0.000004872 0.000001890 37 1 0.000000164 0.000001577 0.000000630 38 1 -0.000000782 -0.000001703 -0.000000757 39 1 -0.000004437 -0.000005863 -0.000002805 40 1 -0.000003521 -0.000002533 -0.000001402 41 1 -0.000002293 -0.000002282 -0.000001155 42 1 -0.000000189 0.000001048 0.000000386 43 1 0.000002422 0.000004168 0.000001898 44 1 0.000004123 0.000002337 0.000001407 45 1 0.000003143 0.000000081 0.000000405 46 1 -0.000005076 0.000001775 0.000000067 47 1 -0.000005017 0.000005054 0.000001344 48 1 -0.000004255 0.000003509 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007535 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -6.82D-12 DEPred=-3.14D-11 R= 2.17D-01 Trust test= 2.17D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.38604930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -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 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.480667D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103223 6.706997 2 9 0 -1.697904 11.030885 3.033308 3 9 0 2.321192 9.169578 -0.074192 4 8 0 1.177295 8.315297 4.492413 5 7 0 1.079627 11.286694 4.980750 6 7 0 2.365461 11.070333 5.325365 7 7 0 2.158497 13.025119 4.211848 8 7 0 -0.480522 7.326301 6.511774 9 7 0 3.577077 4.015015 12.028553 10 6 0 2.968280 12.140124 4.843973 11 6 0 0.977178 12.448413 4.315616 12 6 0 0.046908 10.313816 5.240872 13 6 0 0.063477 9.133612 4.239533 14 6 0 -1.258145 8.319283 4.395899 15 6 0 -1.262539 7.089609 3.487108 16 6 0 -1.427918 7.895401 5.824342 17 6 0 -2.170522 7.374881 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820742 4.525151 11.313041 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209384 6.270683 10.078582 22 6 0 0.686357 5.659779 10.934056 23 6 0 1.889811 5.153192 10.432537 24 6 0 2.181380 5.264862 9.070365 25 6 0 1.275712 5.875510 8.223206 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221355 9.171553 1.995046 28 6 0 1.317749 9.627877 0.693664 29 6 0 0.424144 10.533348 0.153397 30 6 0 -0.604216 11.000351 0.960186 31 6 0 -0.697884 10.542416 2.259049 32 1 0 4.028985 12.289472 4.960060 33 1 0 0.037381 12.824337 3.946951 34 1 0 0.991751 7.853995 5.328313 35 1 0 -2.085139 8.975114 4.125327 36 1 0 -2.727346 7.232265 8.982048 37 1 0 -1.127602 6.672432 10.482506 38 1 0 0.464468 5.577851 11.987989 39 1 0 3.110694 4.872354 8.683955 40 1 0 1.494914 5.956736 7.169168 41 1 0 1.937664 8.464639 2.381740 42 1 0 0.534646 10.864778 -0.868138 43 1 0 -1.328738 11.713582 0.596324 44 1 0 -0.907562 10.831532 5.209474 45 1 0 0.199147 9.921063 6.243318 46 1 0 -0.412136 6.452173 3.721682 47 1 0 -2.178083 6.518168 3.627622 48 1 0 -1.197700 7.387434 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382605 3.401859 5.619261 3.012841 0.000000 6 N 6.202013 4.665406 5.724512 3.113803 1.348681 7 N 7.487683 4.498639 5.767305 4.819118 2.185702 8 N 2.551100 5.225485 7.390685 2.793616 4.523584 9 N 9.328367 12.568305 13.214507 9.002488 10.430058 10 C 7.364408 5.126616 5.781973 4.237986 2.077032 11 C 6.296979 3.287820 5.641591 4.141733 1.342568 12 C 3.966832 2.903772 5.893348 2.414963 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822664 15 C 3.752979 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301197 17 C 1.711866 6.243502 9.474280 4.990787 5.951766 18 C 2.538383 6.275043 8.760623 4.097410 5.467149 19 C 8.171579 11.458477 12.308099 7.974151 9.425913 20 C 3.975438 7.546970 9.488401 4.770951 6.242648 21 C 4.688189 8.631981 10.857542 6.108077 7.267035 22 C 6.059616 9.846588 11.669314 6.984809 8.201139 23 C 6.749029 10.107797 11.256500 6.766954 8.246104 24 C 6.283987 9.205537 9.944308 5.592046 7.362151 25 C 4.971897 7.896539 8.988366 4.458819 6.311330 26 C 5.204122 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833864 2.344125 3.602732 4.781205 4.368324 31 C 5.531240 1.355772 4.055061 3.669369 3.334838 32 H 8.283909 6.172007 6.163926 4.913746 3.115238 33 H 6.208879 2.657523 5.894290 4.682775 2.125880 34 H 4.138688 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359799 6.090117 3.348669 4.011345 36 H 2.442362 7.132795 10.547815 6.047810 6.851410 37 H 4.410464 8.649387 11.383048 6.625162 7.512163 38 H 6.753030 10.705033 12.721797 8.011579 9.059288 39 H 7.106786 9.642610 9.787471 5.758552 7.680021 40 H 4.915182 7.283297 7.966890 3.581719 5.776685 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498127 2.587625 5.970624 5.889355 43 H 7.269939 2.557587 4.499282 5.745263 5.020523 44 H 3.696805 2.323807 6.411245 3.345481 2.051440 45 H 3.624953 3.890330 6.706618 2.569227 2.057734 46 H 4.223791 4.805379 5.409624 2.567402 5.213752 47 H 3.538341 4.576942 6.401318 3.903344 5.931481 48 H 4.648444 3.724839 4.678733 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807052 12.012295 7.606811 0.000000 10 C 1.318932 1.355930 6.152130 10.863068 0.000000 11 C 2.201369 1.318663 5.760558 11.720541 2.082952 12 C 2.440317 3.587320 3.289168 9.910076 3.468047 13 C 3.198288 4.419695 2.953877 9.960636 4.224020 14 C 4.643566 5.818266 2.463257 10.008172 5.715092 15 C 5.691022 6.889050 3.133078 10.287434 6.726709 16 C 4.971810 6.463476 1.301537 8.865643 6.189132 17 C 6.463532 8.097456 2.300814 7.744381 7.716024 18 C 5.740914 7.617430 1.376349 6.843734 7.045182 19 C 8.882508 11.095718 6.465055 1.159414 9.992918 20 C 6.220561 8.289059 2.455743 5.377780 7.515892 21 C 7.229076 9.254611 3.729606 4.819514 8.482277 22 C 7.971882 10.079857 4.867799 3.501348 9.181022 23 C 7.830837 10.036753 5.070824 2.586422 9.011791 24 C 6.911035 9.155725 4.228668 3.501567 8.108688 25 C 6.047415 8.245436 2.849237 4.820622 7.316379 26 C 3.621261 4.165706 4.409947 11.310340 4.258539 27 C 4.000671 4.543393 5.167414 11.524347 4.469961 28 C 4.962966 4.962432 6.510103 12.848677 5.124520 29 C 5.550344 5.068326 7.178616 13.908594 5.572778 30 C 5.280025 4.722878 6.658384 13.739974 5.398668 31 C 4.366357 4.258656 5.336320 12.503018 4.761855 32 H 2.094531 2.144697 6.883062 10.891945 1.077440 33 H 3.224362 2.147002 6.088920 12.467795 3.140536 34 H 3.497416 5.417408 1.961283 8.143396 4.744698 35 H 5.063386 5.866726 3.314893 10.914407 6.005896 36 H 7.351108 8.954520 3.340556 7.705689 8.582011 37 H 7.624901 9.511900 4.075900 5.620154 8.858045 38 H 8.841476 10.899537 5.825720 3.483165 10.018456 39 H 7.088755 9.347407 4.861796 3.484089 8.221085 40 H 5.505119 7.690782 2.492032 5.631990 6.768429 41 H 3.954439 4.918948 4.919413 10.749318 4.542462 42 H 6.461704 5.754149 8.247090 14.916444 6.338557 43 H 6.035289 5.191624 7.413519 14.629793 6.057131 44 H 3.283768 3.899718 3.763641 10.633754 4.107086 45 H 2.618468 4.195365 2.695703 8.930889 3.814511 46 H 5.622655 7.074747 2.924618 9.531929 6.711151 47 H 6.651942 7.841407 3.442837 10.486338 7.718222 48 H 5.879870 6.795545 4.132800 11.228139 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054185 4.644502 4.772222 3.903889 4.682939 18 C 6.703042 4.263523 4.238385 3.656512 4.326010 19 C 10.730366 8.835951 8.881156 8.881418 9.192107 20 C 7.544426 5.242690 5.249811 4.912711 5.438182 21 C 8.531357 6.309996 6.508864 6.131031 6.725124 22 C 9.485455 7.381145 7.567835 7.321307 7.829408 23 C 9.563988 7.548624 7.585021 7.508312 7.869307 24 C 8.698341 6.686772 6.541382 6.558235 6.809040 25 C 7.652544 5.486605 5.287192 5.200070 5.508845 26 C 3.289659 2.527684 1.516853 2.516192 3.004263 27 C 4.022745 3.635860 2.525834 3.555050 3.567978 28 C 4.603254 4.771022 3.793505 4.696190 4.572092 29 C 4.614909 5.106163 4.334264 5.072574 5.081128 30 C 3.982035 4.384013 3.832055 4.406799 4.702406 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824365 3.702396 4.709083 5.898165 34 H 4.704725 2.636492 1.919519 2.479500 3.009342 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918793 5.584697 5.821964 4.936893 5.688618 37 H 8.707616 6.489520 6.815481 6.306816 7.009125 38 H 10.311779 8.253927 8.534800 8.253646 8.805279 39 H 9.001719 7.130997 6.869989 7.025347 7.144830 40 H 7.110040 4.979879 4.552397 4.566397 4.737564 41 H 4.531321 3.894747 2.722406 3.780365 3.654291 42 H 5.438294 6.153166 5.413616 6.115859 6.037379 43 H 4.437383 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157230 2.846464 4.213116 46 H 6.183676 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258217 6.734809 27 C 4.828117 7.187909 6.530275 10.534330 7.363073 28 C 6.071575 8.466906 7.874884 11.877203 8.739272 29 C 6.522922 8.911646 8.507850 12.898828 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500106 6.782034 6.560217 11.426415 7.714704 32 H 7.059224 8.501366 7.732727 10.104696 8.038696 33 H 5.474131 7.182620 7.017620 11.440405 8.010773 34 H 2.470336 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718482 2.721970 4.570560 2.155809 38 H 6.851475 5.050248 4.634620 2.667538 3.396652 39 H 6.157533 5.876052 4.619403 2.667716 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102633 6.268689 9.801404 6.920512 42 H 7.580115 9.971408 9.579858 13.921143 10.586346 43 H 6.474605 8.684662 8.601620 13.555063 9.809003 44 H 3.044617 4.662548 4.599608 9.535419 5.744031 45 H 2.631765 3.929835 3.455209 7.854344 4.314545 46 H 2.745160 4.782396 4.140474 8.473113 5.014393 47 H 2.699092 4.526510 4.395803 9.382218 5.560868 48 H 3.427878 5.713619 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053866 8.999571 7.885044 6.674447 27 C 8.706641 9.618974 9.369381 8.139042 7.046760 28 C 10.083629 11.000458 10.732926 9.484243 8.412849 29 C 10.820395 11.833978 11.694228 10.505100 9.356412 30 C 10.279630 11.387070 11.407667 10.316510 9.085680 31 C 8.923644 10.050473 10.126490 9.084974 7.825999 32 H 8.965983 9.529670 9.243947 8.345861 7.705034 33 H 8.978205 10.028544 10.214734 9.380392 8.252637 34 H 5.149238 6.027620 5.844138 4.703379 3.517875 35 H 6.802474 8.064206 8.377841 7.511495 6.139665 36 H 2.909839 4.235140 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087085 8.705361 7.418603 6.423745 42 H 11.894955 12.899876 12.734361 11.525824 10.396851 43 H 10.990510 12.148162 12.253525 11.212327 9.951662 44 H 6.707981 7.877718 8.206657 7.445525 6.197695 45 H 5.310501 6.356016 6.568143 5.796693 4.630924 46 H 6.362722 7.338454 7.212620 6.061719 4.842013 47 H 6.749215 7.894670 8.044736 7.085135 5.784557 48 H 7.780695 8.868324 8.852744 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138644 5.137657 5.712883 6.259621 6.255189 33 H 3.393898 4.307501 4.737149 4.448513 3.557997 34 H 3.181744 3.591565 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234987 8.256589 9.528854 9.938516 9.113530 37 H 8.326246 9.154243 10.513602 11.135756 10.472793 38 H 10.034493 10.646430 12.028823 12.830282 12.335235 39 H 8.101035 8.172773 9.469658 10.584651 10.536105 40 H 5.845629 6.097656 7.445859 8.444700 8.270179 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124757 5.451765 46 H 3.360043 3.611730 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717601 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388308 5.246264 0.000000 35 H 2.804265 7.004589 4.399253 3.488744 0.000000 36 H 7.763667 9.348783 8.016682 5.250525 5.199778 37 H 9.098718 9.414825 9.050779 5.696793 6.828832 38 H 10.984090 10.351011 10.832925 7.057630 8.936630 39 H 9.377329 8.350108 9.752872 4.963914 8.038061 40 H 7.067255 7.169743 7.724703 2.691006 5.585012 41 H 3.358322 5.064653 5.006789 3.154351 4.414026 42 H 3.376736 6.943202 5.222282 6.904329 5.947166 43 H 2.129381 6.933906 3.785071 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533728 2.451193 45 H 4.130997 4.682283 3.705195 2.395459 3.255559 46 H 4.353279 7.438495 6.391971 2.552894 3.054031 47 H 4.500951 8.579687 6.691639 3.837268 2.508572 48 H 3.199570 7.595272 5.774930 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263619 0.000000 38 H 4.686197 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844788 10.138238 7.348363 5.422644 42 H 10.993721 12.213760 13.900954 11.566662 9.466218 43 H 9.610342 11.099110 13.062650 11.485676 9.182405 44 H 5.522558 6.719479 8.685153 7.983120 5.777190 45 H 4.826452 5.503143 7.206604 6.318488 4.272248 46 H 5.800017 6.802143 8.358511 6.287314 3.970826 47 H 5.429687 6.936623 8.818333 7.499758 5.133094 48 H 6.718210 8.072403 9.857013 7.990507 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651640 4.331919 47 H 4.720206 6.816434 6.074741 4.766717 4.906402 48 H 3.315799 5.104003 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496373576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097852597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000005702 0.000002218 2 9 0.000002887 0.000004316 0.000002021 3 9 -0.000002766 -0.000002428 -0.000001265 4 8 -0.000001075 -0.000001347 -0.000000659 5 7 0.000004849 -0.000001245 0.000000030 6 7 0.000004659 -0.000003734 -0.000000856 7 7 0.000007420 -0.000003111 -0.000000297 8 7 -0.000001473 0.000001292 0.000000326 9 7 -0.000003694 -0.000007434 -0.000003362 10 6 0.000006221 -0.000004778 -0.000001076 11 6 0.000006360 -0.000000856 0.000000474 12 6 0.000003134 0.000000549 0.000000595 13 6 0.000000260 0.000000753 0.000000356 14 6 -0.000001146 0.000003174 0.000001088 15 6 -0.000004051 0.000003399 0.000000824 16 6 -0.000000851 0.000003156 0.000001137 17 6 -0.000000265 0.000004030 0.000001531 18 6 -0.000001078 0.000001721 0.000000501 19 6 -0.000003045 -0.000006015 -0.000002532 20 6 -0.000001628 -0.000000245 -0.000000292 21 6 -0.000000881 -0.000000028 -0.000000151 22 6 -0.000001474 -0.000001854 -0.000000869 23 6 -0.000002731 -0.000003957 -0.000001921 24 6 -0.000003427 -0.000004201 -0.000002139 25 6 -0.000002949 -0.000002339 -0.000001260 26 6 0.000000187 0.000000832 0.000000371 27 6 -0.000001242 -0.000000876 -0.000000527 28 6 -0.000001378 -0.000000744 -0.000000433 29 6 -0.000000053 0.000001012 0.000000387 30 6 0.000001383 0.000002755 0.000001181 31 6 0.000001405 0.000002662 0.000001194 32 1 0.000006612 -0.000006722 -0.000001800 33 1 0.000006863 0.000000895 0.000001188 34 1 -0.000001339 -0.000001177 -0.000000617 35 1 -0.000000129 0.000004780 0.000001825 36 1 0.000000120 0.000004871 0.000001894 37 1 0.000000164 0.000001556 0.000000630 38 1 -0.000000784 -0.000001723 -0.000000734 39 1 -0.000004429 -0.000005849 -0.000002790 40 1 -0.000003514 -0.000002520 -0.000001392 41 1 -0.000002316 -0.000002270 -0.000001162 42 1 -0.000000193 0.000001052 0.000000389 43 1 0.000002425 0.000004169 0.000001908 44 1 0.000004073 0.000002355 0.000001400 45 1 0.000003145 0.000000079 0.000000418 46 1 -0.000005071 0.000001772 0.000000070 47 1 -0.000005018 0.000005056 0.000001344 48 1 -0.000004256 0.000003513 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007434 RMS 0.000002802 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 0.000000030 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.12101579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 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2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.090846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103199 6.706989 2 9 0 -1.697891 11.030898 3.033324 3 9 0 2.321178 9.169575 -0.074202 4 8 0 1.177292 8.315279 4.492403 5 7 0 1.079641 11.286683 4.980745 6 7 0 2.365483 11.070311 5.325326 7 7 0 2.158501 13.025115 4.211844 8 7 0 -0.480522 7.326304 6.511776 9 7 0 3.577080 4.015047 12.028573 10 6 0 2.968295 12.140106 4.843935 11 6 0 0.977182 12.448413 4.315633 12 6 0 0.046924 10.313805 5.240875 13 6 0 0.063480 9.133605 4.239531 14 6 0 -1.258147 8.319284 4.395900 15 6 0 -1.262553 7.089614 3.487104 16 6 0 -1.427920 7.895398 5.824341 17 6 0 -2.170533 7.374858 8.072305 18 6 0 -0.877213 7.027836 7.795478 19 6 0 2.820744 4.525176 11.313056 20 6 0 0.069092 6.385300 8.712483 21 6 0 -0.209405 6.270654 10.078578 22 6 0 0.686337 5.659758 10.934056 23 6 0 1.889812 5.153208 10.432547 24 6 0 2.181398 5.264906 9.070381 25 6 0 1.275728 5.875545 8.223218 26 6 0 0.192785 9.629638 2.811920 27 6 0 1.221349 9.171547 1.995040 28 6 0 1.317742 9.627878 0.693660 29 6 0 0.424142 10.533359 0.153402 30 6 0 -0.604211 11.000365 0.960196 31 6 0 -0.697878 10.542425 2.259058 32 1 0 4.029004 12.289447 4.959998 33 1 0 0.037377 12.824349 3.946997 34 1 0 0.991750 7.853982 5.328306 35 1 0 -2.085138 8.975123 4.125333 36 1 0 -2.727361 7.232233 8.982035 37 1 0 -1.127639 6.672373 10.482494 38 1 0 0.464434 5.577809 11.987985 39 1 0 3.110727 4.872426 8.683980 40 1 0 1.494945 5.956792 7.169185 41 1 0 1.937654 8.464625 2.381727 42 1 0 0.534642 10.864793 -0.868132 43 1 0 -1.328729 11.713604 0.596341 44 1 0 -0.907545 10.831523 5.209489 45 1 0 0.199173 9.921048 6.243318 46 1 0 -0.412155 6.452171 3.721672 47 1 0 -2.178101 6.518179 3.627618 48 1 0 -1.197715 7.387443 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849592 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647026 4.215468 4.784576 0.000000 5 N 5.382628 3.401847 5.619257 3.012848 0.000000 6 N 6.202047 4.665387 5.724479 3.113801 1.348681 7 N 7.487703 4.498619 5.767308 4.819132 2.185702 8 N 2.551100 5.225479 7.390689 2.793616 4.523579 9 N 9.328367 12.568293 13.214522 9.002491 10.430041 10 C 7.364437 5.126593 5.781945 4.237991 2.077032 11 C 6.296994 3.287808 5.641610 4.141749 1.342568 12 C 3.966854 2.903771 5.893347 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752965 3.991134 5.463722 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301201 17 C 1.711866 6.243505 9.474284 4.990794 5.951786 18 C 2.538383 6.275040 8.760628 4.097415 5.467155 19 C 8.171580 11.458466 12.308113 7.974154 9.425899 20 C 3.975438 7.546964 9.488409 4.770955 6.242647 21 C 4.688188 8.631982 10.857556 6.108091 7.267055 22 C 6.059615 9.846585 11.669329 6.984821 8.201151 23 C 6.749029 10.107787 11.256512 6.766956 8.246092 24 C 6.283989 9.205520 9.944314 5.592038 7.362118 25 C 4.971899 7.896523 8.988369 4.458809 6.311299 26 C 5.204128 2.363726 3.615442 2.349641 2.869863 27 C 6.352223 3.613472 2.343372 2.640446 3.661736 28 C 7.503066 4.066513 1.344076 4.021577 4.602979 29 C 7.740953 3.611719 2.347437 4.930927 4.929545 30 C 6.833868 2.344125 3.602732 4.781205 4.368312 31 C 5.531246 1.355772 4.055061 3.669369 3.334827 32 H 8.283943 6.171981 6.163881 4.913747 3.115238 33 H 6.208884 2.657522 5.894333 4.682796 2.125880 34 H 4.138695 4.753305 5.717102 0.972602 3.451370 35 H 2.844896 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132800 10.547818 6.047818 6.851434 37 H 4.410462 8.649397 11.383066 6.625183 7.512203 38 H 6.753029 10.705035 12.721817 8.011595 9.059312 39 H 7.106788 9.642587 9.787472 5.758535 7.679970 40 H 4.915185 7.283275 7.966886 3.581693 5.776632 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764899 4.498128 2.587625 5.970624 5.889344 43 H 7.269944 2.557587 4.499282 5.745263 5.020509 44 H 3.696820 2.323810 6.411249 3.345481 2.051439 45 H 3.624987 3.890332 6.706614 2.569225 2.057735 46 H 4.223778 4.805381 5.409626 2.567400 5.213754 47 H 3.538319 4.576944 6.401319 3.903343 5.931480 48 H 4.648432 3.724841 4.678733 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688092 0.000000 9 N 9.807050 12.012283 7.606813 0.000000 10 C 1.318932 1.355930 6.152132 10.863067 0.000000 11 C 2.201369 1.318663 5.760551 11.720519 2.082952 12 C 2.440317 3.587320 3.289157 9.910055 3.468047 13 C 3.198280 4.419698 2.953874 9.960632 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691014 6.889051 3.133087 10.287454 6.726703 16 C 4.971820 6.463479 1.301537 8.865644 6.189140 17 C 6.463568 8.097475 2.300814 7.744381 7.716056 18 C 5.740935 7.617437 1.376349 6.843735 7.045200 19 C 8.882509 11.095708 6.465057 1.159414 9.992920 20 C 6.220577 8.289061 2.455743 5.377781 7.515906 21 C 7.229119 9.254636 3.729608 4.819514 8.482319 22 C 7.971917 10.079875 4.867801 3.501348 9.181057 23 C 7.830842 10.036746 5.070826 2.586423 9.011796 24 C 6.911009 9.155695 4.228669 3.501567 8.108664 25 C 6.047391 8.245409 2.849237 4.820622 7.316356 26 C 3.621237 4.165704 4.409946 11.310339 4.258520 27 C 4.000643 4.543397 5.167416 11.524354 4.469940 28 C 4.962932 4.962430 6.510105 12.848686 5.124490 29 C 5.550308 5.068313 7.178617 13.908598 5.572742 30 C 5.279993 4.722860 6.658383 13.739972 5.398633 31 C 4.366330 4.258641 5.336318 12.503013 4.761827 32 H 2.094531 2.144697 6.883068 10.891955 1.077440 33 H 3.224363 2.147002 6.088909 12.467765 3.140536 34 H 3.497416 5.417417 1.961284 8.143398 4.744703 35 H 5.063380 5.866719 3.314892 10.914407 6.005888 36 H 7.351151 8.954544 3.340556 7.705690 8.582051 37 H 7.624968 9.511945 4.075903 5.620153 8.858111 38 H 8.841526 10.899569 5.825722 3.483165 10.018509 39 H 7.088704 9.347356 4.861796 3.484090 8.221034 40 H 5.505063 7.690732 2.492031 5.631990 6.768376 41 H 3.954416 4.918960 4.919417 10.749330 4.542449 42 H 6.461667 5.754135 8.247091 14.916449 6.338517 43 H 6.035257 5.191599 7.413517 14.629787 6.057093 44 H 3.283770 3.899716 3.763623 10.633725 4.107086 45 H 2.618475 4.195365 2.695692 8.930861 3.814516 46 H 5.622650 7.074754 2.924631 9.531955 6.711149 47 H 6.651937 7.841406 3.442848 10.486363 7.718217 48 H 5.879855 6.795544 4.132809 11.228160 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644515 4.772228 3.903888 4.682933 18 C 6.703041 4.263522 4.238387 3.656513 4.326013 19 C 10.730346 8.835931 8.881152 8.881422 9.192126 20 C 7.544419 5.242681 5.249811 4.912713 5.438191 21 C 8.531367 6.310003 6.508872 6.131034 6.725128 22 C 9.485460 7.381145 7.567841 7.321310 7.829416 23 C 9.563972 7.548606 7.585018 7.508315 7.869324 24 C 8.698307 6.686738 6.541370 6.558237 6.809063 25 C 7.652513 5.486573 5.287179 5.200072 5.508867 26 C 3.289669 2.527683 1.516852 2.516192 3.004264 27 C 4.022763 3.635859 2.525834 3.555050 3.567978 28 C 4.603269 4.771021 3.793505 4.696190 4.572093 29 C 4.614917 5.106161 4.334264 5.072575 5.081131 30 C 3.982035 4.384011 3.832055 4.406800 4.702409 31 C 3.266208 3.081920 2.546903 3.134063 3.707945 32 H 3.123155 4.454101 5.118964 6.635839 7.563613 33 H 1.077243 2.824366 3.702411 4.709087 5.898178 34 H 4.704733 2.636488 1.919518 2.479501 3.009346 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918805 5.584713 5.821972 4.936893 5.688609 37 H 8.707645 6.489545 6.815498 6.306820 7.009121 38 H 10.311794 8.253936 8.534810 8.253649 8.805283 39 H 9.001669 7.130951 6.869969 7.025349 7.144860 40 H 7.109991 4.979829 4.552373 4.566398 4.737594 41 H 4.531342 3.894747 2.722406 3.780365 3.654290 42 H 5.438301 6.153164 5.413616 6.115860 6.037381 43 H 4.437376 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087349 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772093 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192007 5.722772 10.258216 6.734810 27 C 4.828118 7.187914 6.530279 10.534336 7.363077 28 C 6.071576 8.466910 7.874888 11.877211 8.739277 29 C 6.522923 8.911649 8.507852 12.898831 9.517895 30 C 5.829170 8.135094 7.910537 12.682275 9.047105 31 C 4.500106 6.782038 6.560217 11.426411 7.714702 32 H 7.059233 8.501406 7.732753 10.104708 8.038719 33 H 5.474127 7.182617 7.017610 11.440376 8.010756 34 H 2.470338 4.214158 3.203511 7.088258 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718478 2.721970 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876054 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801415 6.920520 42 H 7.580116 9.971411 9.579860 13.921148 10.586349 43 H 6.474606 8.684664 8.601620 13.555058 9.809001 44 H 3.044612 4.662551 4.599597 9.535390 5.744013 45 H 2.631773 3.929858 3.455211 7.854318 4.314535 46 H 2.745160 4.782390 4.140479 8.473137 5.014406 47 H 2.699091 4.526499 4.395806 9.382242 5.560880 48 H 3.427878 5.713613 5.374975 10.150560 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015537 9.053873 8.999571 7.885036 6.674438 27 C 8.706654 9.618986 9.369387 8.139041 7.046757 28 C 10.083641 11.000470 10.732933 9.484244 8.412848 29 C 10.820405 11.833986 11.694231 10.505097 9.356408 30 C 10.279636 11.387074 11.407665 10.316502 9.085672 31 C 8.923649 10.050476 10.126486 9.084963 7.825988 32 H 8.966038 9.529720 9.243963 8.345842 7.705016 33 H 8.978201 10.028534 10.214709 9.380355 8.252603 34 H 5.149251 6.027630 5.844140 4.703372 3.517865 35 H 6.802474 8.064206 8.377841 7.511494 6.139664 36 H 2.909835 4.235138 5.267316 5.289054 4.294313 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286428 9.087101 8.705371 7.418606 6.423745 42 H 11.894965 12.899885 12.734365 11.525823 10.396849 43 H 10.990514 12.148164 12.253520 11.212317 9.951653 44 H 6.707976 7.877707 8.206631 7.445487 6.197657 45 H 5.310511 6.356016 6.568120 5.796651 4.630883 46 H 6.362728 7.338466 7.212642 6.061749 4.842041 47 H 6.749216 7.894676 8.044757 7.085167 5.784587 48 H 7.780699 8.868332 8.852760 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138618 5.137625 5.712839 6.259572 6.255144 33 H 3.393925 4.307538 4.737189 4.448549 3.558024 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256594 9.528858 9.938520 9.113533 37 H 8.326262 9.154261 10.513618 11.135771 10.472805 38 H 10.034504 10.646446 12.028839 12.830294 12.335243 39 H 8.101021 8.172766 9.469653 10.584643 10.536092 40 H 5.845611 6.097645 7.445851 8.444690 8.270165 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176232 5.237014 4.263450 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611731 4.716621 5.485257 5.324351 47 H 3.995952 4.611066 5.522613 5.912996 5.448143 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717567 0.000000 33 H 2.932050 4.152755 0.000000 34 H 4.416203 5.388312 5.246274 0.000000 35 H 2.804265 7.004580 4.399252 3.488745 0.000000 36 H 7.763671 9.348832 8.016679 5.250533 5.199777 37 H 9.098731 9.414906 9.050789 5.696812 6.828833 38 H 10.984097 10.351079 10.832922 7.057645 8.936630 39 H 9.377312 8.350058 9.752823 4.963898 8.038059 40 H 7.067237 7.169691 7.724657 2.690979 5.585011 41 H 3.358322 5.064630 5.006826 3.154353 4.414025 42 H 3.376736 6.943148 5.222318 6.904330 5.947166 43 H 2.129381 6.933859 3.785089 6.532442 4.530476 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682289 3.705188 2.395452 3.255566 46 H 4.353281 7.438490 6.391988 2.552900 3.054031 47 H 4.500952 8.579680 6.691646 3.837273 2.508572 48 H 3.199572 7.595254 5.774947 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263610 0.000000 38 H 4.686193 2.449340 0.000000 39 H 6.304030 4.943502 4.291489 0.000000 40 H 4.768757 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844807 10.138258 7.348360 5.422635 42 H 10.993724 12.213774 13.900967 11.566656 9.466209 43 H 9.610345 11.099120 13.062655 11.485660 9.182390 44 H 5.522565 6.719490 8.685150 7.983071 5.777141 45 H 4.826479 5.503175 7.206614 6.318431 4.272187 46 H 5.800009 6.802141 8.358519 6.287351 3.970865 47 H 5.429672 6.936611 8.818334 7.499800 5.133139 48 H 6.718202 8.072401 9.857018 7.990535 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436922 6.187931 4.651638 4.331920 47 H 4.720205 6.816436 6.074744 4.766714 4.906407 48 H 3.315797 5.104006 4.705293 4.427657 4.776972 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497176395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098655376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000006 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000134 0.000005702 0.000002219 2 9 0.000002892 0.000004284 0.000002044 3 9 -0.000002798 -0.000002412 -0.000001245 4 8 -0.000001064 -0.000001310 -0.000000628 5 7 0.000004657 -0.000001196 0.000000313 6 7 0.000004609 -0.000003808 -0.000001058 7 7 0.000007363 -0.000003029 -0.000000198 8 7 -0.000001427 0.000001231 0.000000294 9 7 -0.000003623 -0.000007468 -0.000003333 10 6 0.000006261 -0.000004682 -0.000001009 11 6 0.000006563 -0.000001051 0.000000151 12 6 0.000003159 0.000000654 0.000000647 13 6 0.000000277 0.000000775 0.000000335 14 6 -0.000001134 0.000003198 0.000001094 15 6 -0.000004063 0.000003378 0.000000805 16 6 -0.000000991 0.000003211 0.000001110 17 6 -0.000000264 0.000004068 0.000001551 18 6 -0.000001118 0.000001724 0.000000502 19 6 -0.000003283 -0.000005899 -0.000002681 20 6 -0.000001623 -0.000000241 -0.000000259 21 6 -0.000000867 -0.000000033 -0.000000098 22 6 -0.000001371 -0.000001876 -0.000000884 23 6 -0.000002657 -0.000003987 -0.000001884 24 6 -0.000003460 -0.000004230 -0.000002042 25 6 -0.000002888 -0.000002382 -0.000001270 26 6 0.000000159 0.000000849 0.000000328 27 6 -0.000001309 -0.000000848 -0.000000473 28 6 -0.000001287 -0.000000782 -0.000000515 29 6 -0.000000099 0.000001031 0.000000411 30 6 0.000001345 0.000002754 0.000001235 31 6 0.000001484 0.000002607 0.000001174 32 1 0.000006608 -0.000006714 -0.000001779 33 1 0.000006893 0.000000873 0.000001179 34 1 -0.000001325 -0.000001195 -0.000000630 35 1 -0.000000109 0.000004771 0.000001824 36 1 0.000000132 0.000004859 0.000001896 37 1 0.000000167 0.000001589 0.000000626 38 1 -0.000000781 -0.000001701 -0.000000757 39 1 -0.000004451 -0.000005861 -0.000002799 40 1 -0.000003535 -0.000002533 -0.000001408 41 1 -0.000002306 -0.000002269 -0.000001145 42 1 -0.000000183 0.000001051 0.000000373 43 1 0.000002426 0.000004165 0.000001904 44 1 0.000004094 0.000002351 0.000001416 45 1 0.000003131 0.000000042 0.000000406 46 1 -0.000005073 0.000001771 0.000000065 47 1 -0.000005012 0.000005062 0.000001347 48 1 -0.000004252 0.000003508 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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= -8.64D-12 DEPred=-1.09D-11 R= 7.92D-01 Trust test= 7.92D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.61016243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00001 -0.00001 -1.34737 D15 2.79723 -0.00000 0.00000 -0.00002 -0.00002 2.79722 D16 0.75026 -0.00000 0.00000 -0.00002 -0.00002 0.75025 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43058 -0.00000 0.00000 -0.00002 -0.00002 -0.43059 D19 -2.47755 -0.00000 0.00000 -0.00002 -0.00002 -2.47756 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.297134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103216 6.706995 2 9 0 -1.697900 11.030889 3.033313 3 9 0 2.321187 9.169576 -0.074195 4 8 0 1.177295 8.315293 4.492410 5 7 0 1.079632 11.286691 4.980748 6 7 0 2.365467 11.070327 5.325356 7 7 0 2.158501 13.025117 4.211846 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015024 12.028558 10 6 0 2.968286 12.140119 4.843965 11 6 0 0.977182 12.448412 4.315618 12 6 0 0.046912 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262543 7.089611 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374874 8.072311 18 6 0 -0.877209 7.027841 7.795480 19 6 0 2.820743 4.525158 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209391 6.270673 10.078580 22 6 0 0.686350 5.659771 10.934055 23 6 0 1.889812 5.153196 10.432539 24 6 0 2.181386 5.264877 9.070370 25 6 0 1.275718 5.875521 8.223210 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221353 9.171551 1.995045 28 6 0 1.317746 9.627877 0.693663 29 6 0 0.424142 10.533351 0.153398 30 6 0 -0.604215 11.000354 0.960188 31 6 0 -0.697883 10.542419 2.259052 32 1 0 4.028991 12.289465 4.960047 33 1 0 0.037383 12.824339 3.946959 34 1 0 0.991751 7.853992 5.328311 35 1 0 -2.085139 8.975117 4.125329 36 1 0 -2.727351 7.232255 8.982044 37 1 0 -1.127614 6.672412 10.482502 38 1 0 0.464456 5.577836 11.987987 39 1 0 3.110705 4.872378 8.683963 40 1 0 1.494925 5.956755 7.169173 41 1 0 1.937661 8.464635 2.381736 42 1 0 0.534643 10.864781 -0.868137 43 1 0 -1.328737 11.713588 0.596328 44 1 0 -0.907557 10.831531 5.209478 45 1 0 0.199153 9.921060 6.243318 46 1 0 -0.412141 6.452173 3.721679 47 1 0 -2.178087 6.518171 3.627622 48 1 0 -1.197705 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382612 3.401856 5.619261 3.012842 0.000000 6 N 6.202022 4.665402 5.724506 3.113802 1.348681 7 N 7.487690 4.498635 5.767306 4.819120 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523583 9 N 9.328367 12.568302 13.214511 9.002489 10.430053 10 C 7.364416 5.126611 5.781968 4.237987 2.077032 11 C 6.296985 3.287817 5.641593 4.141735 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243503 9.474281 4.990789 5.951772 18 C 2.538383 6.275042 8.760624 4.097412 5.467151 19 C 8.171579 11.458474 12.308103 7.974152 9.425910 20 C 3.975438 7.546968 9.488403 4.770952 6.242648 21 C 4.688189 8.631982 10.857546 6.108082 7.267042 22 C 6.059615 9.846588 11.669318 6.984813 8.201144 23 C 6.749029 10.107794 11.256503 6.766955 8.246101 24 C 6.283988 9.205532 9.944309 5.592044 7.362140 25 C 4.971898 7.896534 8.988366 4.458816 6.311320 26 C 5.204124 2.363726 3.615442 2.349641 2.869867 27 C 6.352221 3.613472 2.343372 2.640446 3.661739 28 C 7.503065 4.066513 1.344076 4.021578 4.602985 29 C 7.740951 3.611719 2.347437 4.930927 4.929554 30 C 6.833865 2.344125 3.602732 4.781205 4.368322 31 C 5.531242 1.355772 4.055061 3.669369 3.334836 32 H 8.283918 6.172002 6.163919 4.913746 3.115238 33 H 6.208883 2.657522 5.894297 4.682778 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348669 4.011345 36 H 2.442361 7.132797 10.547815 6.047812 6.851418 37 H 4.410463 8.649391 11.383053 6.625169 7.512177 38 H 6.753030 10.705035 12.721803 8.011584 9.059297 39 H 7.106786 9.642603 9.787470 5.758546 7.680005 40 H 4.915183 7.283290 7.966888 3.581710 5.776667 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889353 43 H 7.269941 2.557587 4.499282 5.745263 5.020520 44 H 3.696811 2.323807 6.411246 3.345481 2.051440 45 H 3.624962 3.890330 6.706618 2.569227 2.057734 46 H 4.223788 4.805379 5.409623 2.567401 5.213752 47 H 3.538334 4.576943 6.401317 3.903344 5.931481 48 H 4.648440 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807050 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863065 0.000000 11 C 2.201369 1.318663 5.760557 11.720535 2.082952 12 C 2.440317 3.587320 3.289165 9.910071 3.468047 13 C 3.198286 4.419695 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133080 10.287439 6.726708 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463541 8.097463 2.300814 7.744381 7.716032 18 C 5.740919 7.617432 1.376349 6.843735 7.045186 19 C 8.882507 11.095715 6.465056 1.159414 9.992917 20 C 6.220564 8.289059 2.455743 5.377781 7.515895 21 C 7.229088 9.254620 3.729607 4.819514 8.482289 22 C 7.971892 10.079863 4.867800 3.501349 9.181032 23 C 7.830837 10.036750 5.070825 2.586423 9.011790 24 C 6.911025 9.155714 4.228668 3.501567 8.108678 25 C 6.047405 8.245426 2.849237 4.820622 7.316370 26 C 3.621256 4.165706 4.409947 11.310340 4.258535 27 C 4.000665 4.543394 5.167415 11.524349 4.469957 28 C 4.962960 4.962432 6.510103 12.848680 5.124514 29 C 5.550336 5.068323 7.178616 13.908595 5.572772 30 C 5.280019 4.722875 6.658384 13.739974 5.398661 31 C 4.366351 4.258653 5.336320 12.503017 4.761850 32 H 2.094531 2.144697 6.883063 10.891944 1.077440 33 H 3.224362 2.147002 6.088918 12.467788 3.140536 34 H 3.497415 5.417410 1.961283 8.143397 4.744698 35 H 5.063384 5.866725 3.314893 10.914407 6.005894 36 H 7.351119 8.954528 3.340556 7.705690 8.582022 37 H 7.624921 9.511915 4.075901 5.620154 8.858065 38 H 8.841491 10.899548 5.825720 3.483166 10.018472 39 H 7.088737 9.347389 4.861796 3.484089 8.221066 40 H 5.505100 7.690764 2.492032 5.631990 6.768410 41 H 3.954434 4.918950 4.919414 10.749321 4.542460 42 H 6.461697 5.754146 8.247090 14.916445 6.338549 43 H 6.035282 5.191619 7.413518 14.629791 6.057123 44 H 3.283769 3.899718 3.763637 10.633747 4.107086 45 H 2.618470 4.195365 2.695700 8.930882 3.814512 46 H 5.622654 7.074748 2.924622 9.531936 6.711150 47 H 6.651940 7.841407 3.442839 10.486344 7.718221 48 H 5.879867 6.795544 4.132803 11.228145 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054189 4.644507 4.772224 3.903889 4.682937 18 C 6.703043 4.263523 4.238386 3.656512 4.326011 19 C 10.730361 8.835946 8.881155 8.881420 9.192113 20 C 7.544425 5.242688 5.249811 4.912712 5.438184 21 C 8.531362 6.310000 6.508867 6.131032 6.725125 22 C 9.485459 7.381146 7.567838 7.321308 7.829410 23 C 9.563984 7.548620 7.585020 7.508313 7.869312 24 C 8.698330 6.686762 6.541378 6.558235 6.809047 25 C 7.652534 5.486596 5.287188 5.200071 5.508851 26 C 3.289660 2.527684 1.516853 2.516192 3.004263 27 C 4.022748 3.635860 2.525835 3.555050 3.567977 28 C 4.603256 4.771022 3.793505 4.696189 4.572091 29 C 4.614909 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384012 3.832055 4.406799 4.702406 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635843 7.563621 33 H 1.077243 2.824365 3.702399 4.709084 5.898167 34 H 4.704726 2.636491 1.919519 2.479500 3.009344 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918799 5.584702 5.821966 4.936893 5.688615 37 H 8.707629 6.489530 6.815487 6.306818 7.009123 38 H 10.311787 8.253932 8.534803 8.253647 8.805279 39 H 9.001703 7.130983 6.869983 7.025347 7.144839 40 H 7.110024 4.979864 4.552389 4.566397 4.737573 41 H 4.531324 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153165 5.413616 6.115859 6.037378 43 H 4.437380 5.042179 4.676268 5.095393 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530276 10.534332 7.363074 28 C 6.071575 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426414 7.714703 32 H 7.059226 8.501376 7.732733 10.104697 8.038701 33 H 5.474131 7.182622 7.017619 11.440398 8.010770 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971409 9.579858 13.921144 10.586347 43 H 6.474605 8.684662 8.601620 13.555062 9.809002 44 H 3.044617 4.662551 4.599606 9.535412 5.744027 45 H 2.631767 3.929842 3.455210 7.854338 4.314543 46 H 2.745160 4.782394 4.140475 8.473120 5.014397 47 H 2.699091 4.526506 4.395803 9.382224 5.560871 48 H 3.427878 5.713617 5.374972 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999571 7.885042 6.674444 27 C 8.706645 9.618978 9.369383 8.139041 7.046758 28 C 10.083633 11.000462 10.732928 9.484243 8.412848 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387072 11.407667 10.316507 9.085677 31 C 8.923646 10.050474 10.126489 9.084971 7.825996 32 H 8.965998 9.529683 9.243949 8.345851 7.705025 33 H 8.978208 10.028545 10.214729 9.380382 8.252627 34 H 5.149243 6.027623 5.844139 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705363 7.418603 6.423744 42 H 11.894958 12.899879 12.734362 11.525823 10.396850 43 H 10.990512 12.148163 12.253524 11.212324 9.951659 44 H 6.707982 7.877717 8.206651 7.445515 6.197685 45 H 5.310506 6.356018 6.568138 5.796681 4.630912 46 H 6.362723 7.338457 7.212626 6.061728 4.842021 47 H 6.749214 7.894670 8.044741 7.085144 5.784565 48 H 7.780696 8.868326 8.852748 7.736731 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138639 5.137651 5.712875 6.259612 6.255180 33 H 3.393902 4.307507 4.737155 4.448518 3.558001 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256591 9.528855 9.938517 9.113531 37 H 8.326252 9.154249 10.513607 11.135761 10.472797 38 H 10.034497 10.646435 12.028828 12.830286 12.335239 39 H 8.101030 8.172770 9.469655 10.584648 10.536101 40 H 5.845622 6.097652 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237010 4.263447 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716618 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717594 0.000000 33 H 2.932031 4.152755 0.000000 34 H 4.416203 5.388308 5.246265 0.000000 35 H 2.804265 7.004587 4.399252 3.488744 0.000000 36 H 7.763668 9.348796 8.016685 5.250527 5.199778 37 H 9.098723 9.414848 9.050787 5.696799 6.828833 38 H 10.984093 10.351030 10.832928 7.057635 8.936630 39 H 9.377323 8.350089 9.752856 4.963909 8.038060 40 H 7.067249 7.169724 7.724688 2.690997 5.585012 41 H 3.358322 5.064649 5.006795 3.154352 4.414025 42 H 3.376736 6.943193 5.222287 6.904329 5.947166 43 H 2.129381 6.933897 3.785073 6.532442 4.530475 44 H 2.971963 5.153377 2.541289 3.533727 2.451193 45 H 4.130997 4.682284 3.705194 2.395458 3.255561 46 H 4.353279 7.438494 6.391974 2.552896 3.054031 47 H 4.500951 8.579686 6.691639 3.837270 2.508572 48 H 3.199570 7.595269 5.774932 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844794 10.138244 7.348361 5.422640 42 H 10.993721 12.213765 13.900958 11.566659 9.466214 43 H 9.610343 11.099114 13.062652 11.485671 9.182400 44 H 5.522562 6.719485 8.685155 7.983106 5.777176 45 H 4.826460 5.503155 7.206609 6.318471 4.272230 46 H 5.800014 6.802142 8.358513 6.287325 3.970838 47 H 5.429682 6.936618 8.818332 7.499770 5.133108 48 H 6.718207 8.072402 9.857014 7.990515 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816434 6.074742 4.766716 4.906403 48 H 3.315798 5.104003 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496378169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097857178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000007 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2802 861. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000024 0.000005719 0.000002228 2 9 0.000002849 0.000004343 0.000002041 3 9 -0.000002799 -0.000002416 -0.000001238 4 8 -0.000001065 -0.000001349 -0.000000673 5 7 0.000004864 -0.000001329 -0.000000038 6 7 0.000004800 -0.000003682 -0.000000754 7 7 0.000007386 -0.000003196 -0.000000325 8 7 -0.000001480 0.000001270 0.000000436 9 7 -0.000003628 -0.000007483 -0.000003289 10 6 0.000006146 -0.000004825 -0.000001104 11 6 0.000006428 -0.000000619 0.000000517 12 6 0.000003094 0.000000466 0.000000582 13 6 0.000000258 0.000000669 0.000000403 14 6 -0.000001141 0.000003172 0.000001060 15 6 -0.000004053 0.000003413 0.000000838 16 6 -0.000000788 0.000003128 0.000001178 17 6 -0.000000252 0.000004019 0.000001521 18 6 -0.000001028 0.000001740 0.000000402 19 6 -0.000003308 -0.000005823 -0.000002797 20 6 -0.000001642 -0.000000243 -0.000000294 21 6 -0.000000885 -0.000000029 -0.000000151 22 6 -0.000001335 -0.000001920 -0.000000913 23 6 -0.000002617 -0.000004036 -0.000001825 24 6 -0.000003448 -0.000004217 -0.000001979 25 6 -0.000002943 -0.000002341 -0.000001253 26 6 0.000000203 0.000000803 0.000000433 27 6 -0.000001142 -0.000000911 -0.000000631 28 6 -0.000001407 -0.000000712 -0.000000452 29 6 -0.000000042 0.000000989 0.000000431 30 6 0.000001442 0.000002746 0.000001100 31 6 0.000001320 0.000002757 0.000001119 32 1 0.000006593 -0.000006727 -0.000001811 33 1 0.000006828 0.000000894 0.000001193 34 1 -0.000001362 -0.000001178 -0.000000605 35 1 -0.000000142 0.000004802 0.000001817 36 1 0.000000120 0.000004872 0.000001892 37 1 0.000000158 0.000001557 0.000000630 38 1 -0.000000799 -0.000001714 -0.000000753 39 1 -0.000004454 -0.000005831 -0.000002800 40 1 -0.000003518 -0.000002514 -0.000001394 41 1 -0.000002323 -0.000002274 -0.000001147 42 1 -0.000000199 0.000001047 0.000000412 43 1 0.000002430 0.000004161 0.000001925 44 1 0.000004033 0.000002379 0.000001388 45 1 0.000003160 0.000000082 0.000000438 46 1 -0.000005059 0.000001767 0.000000076 47 1 -0.000005022 0.000005056 0.000001345 48 1 -0.000004254 0.000003520 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002802 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 0.000000048 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= 2.27D-12 DEPred=-6.30D-12 R=-3.61D-01 Trust test=-3.61D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.23710191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-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 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 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-0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000035 0.000004 NO Predicted change in Energy=-2.019316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103185 6.706983 2 9 0 -1.697883 11.030905 3.033333 3 9 0 2.321170 9.169573 -0.074208 4 8 0 1.177291 8.315268 4.492397 5 7 0 1.079650 11.286676 4.980741 6 7 0 2.365497 11.070297 5.325300 7 7 0 2.158503 13.025113 4.211841 8 7 0 -0.480522 7.326306 6.511778 9 7 0 3.577082 4.015068 12.028585 10 6 0 2.968305 12.140095 4.843910 11 6 0 0.977183 12.448414 4.315643 12 6 0 0.046934 10.313798 5.240878 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258148 8.319286 4.395900 15 6 0 -1.262562 7.089618 3.487101 16 6 0 -1.427921 7.895397 5.824341 17 6 0 -2.170539 7.374843 8.072300 18 6 0 -0.877216 7.027831 7.795477 19 6 0 2.820745 4.525192 11.313065 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209418 6.270636 10.078576 22 6 0 0.686325 5.659745 10.934056 23 6 0 1.889812 5.153218 10.432554 24 6 0 2.181409 5.264933 9.070392 25 6 0 1.275738 5.875566 8.223226 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221346 9.171544 1.995037 28 6 0 1.317737 9.627879 0.693658 29 6 0 0.424141 10.533366 0.153405 30 6 0 -0.604208 11.000375 0.960203 31 6 0 -0.697874 10.542431 2.259064 32 1 0 4.029016 12.289431 4.959957 33 1 0 0.037374 12.824356 3.947026 34 1 0 0.991750 7.853974 5.328302 35 1 0 -2.085137 8.975129 4.125336 36 1 0 -2.727370 7.232213 8.982028 37 1 0 -1.127662 6.672337 10.482487 38 1 0 0.464413 5.577782 11.987982 39 1 0 3.110747 4.872471 8.683996 40 1 0 1.494964 5.956827 7.169196 41 1 0 1.937648 8.464617 2.381720 42 1 0 0.534640 10.864803 -0.868128 43 1 0 -1.328723 11.713619 0.596352 44 1 0 -0.907534 10.831517 5.209500 45 1 0 0.199189 9.921039 6.243319 46 1 0 -0.412166 6.452169 3.721666 47 1 0 -2.178112 6.518187 3.627616 48 1 0 -1.197725 7.387449 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647030 4.215468 4.784576 0.000000 5 N 5.382643 3.401839 5.619253 3.012852 0.000000 6 N 6.202068 4.665374 5.724456 3.113799 1.348681 7 N 7.487715 4.498606 5.767310 4.819142 2.185702 8 N 2.551100 5.225476 7.390691 2.793616 4.523576 9 N 9.328367 12.568285 13.214531 9.002492 10.430031 10 C 7.364456 5.126577 5.781926 4.237994 2.077032 11 C 6.297003 3.287800 5.641621 4.141760 1.342568 12 C 3.966867 2.903770 5.893346 2.414964 1.442451 13 C 3.993460 2.856061 4.868962 1.405055 2.493537 14 C 2.844649 3.066404 5.789333 2.437353 3.822663 15 C 3.752957 3.991135 5.463723 2.909591 5.033112 16 C 1.731160 4.206426 7.104371 2.955926 4.301204 17 C 1.711866 6.243507 9.474286 4.990799 5.951798 18 C 2.538384 6.275039 8.760632 4.097418 5.467159 19 C 8.171580 11.458458 12.308121 7.974155 9.425890 20 C 3.975438 7.546960 9.488414 4.770957 6.242646 21 C 4.688187 8.631983 10.857565 6.108099 7.267067 22 C 6.059614 9.846584 11.669339 6.984828 8.201159 23 C 6.749030 10.107781 11.256519 6.766958 8.246086 24 C 6.283990 9.205510 9.944317 5.592033 7.362099 25 C 4.971900 7.896513 8.988371 4.458803 6.311281 26 C 5.204131 2.363726 3.615442 2.349642 2.869859 27 C 6.352225 3.613472 2.343372 2.640446 3.661734 28 C 7.503068 4.066513 1.344076 4.021578 4.602975 29 C 7.740955 3.611719 2.347437 4.930927 4.929538 30 C 6.833871 2.344126 3.602732 4.781205 4.368303 31 C 5.531250 1.355772 4.055061 3.669369 3.334820 32 H 8.283965 6.171964 6.163852 4.913748 3.115238 33 H 6.208887 2.657521 5.894360 4.682810 2.125880 34 H 4.138700 4.753304 5.717103 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132802 10.547821 6.047824 6.851450 37 H 4.410461 8.649402 11.383077 6.625196 7.512228 38 H 6.753028 10.705036 12.721828 8.011605 9.059327 39 H 7.106789 9.642573 9.787474 5.758525 7.679940 40 H 4.915188 7.283261 7.966884 3.581678 5.776600 41 H 6.501273 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889337 43 H 7.269947 2.557588 4.499282 5.745264 5.020499 44 H 3.696829 2.323813 6.411252 3.345481 2.051439 45 H 3.625008 3.890333 6.706612 2.569224 2.057736 46 H 4.223770 4.805382 5.409627 2.567398 5.213755 47 H 3.538305 4.576944 6.401319 3.903342 5.931480 48 H 4.648425 3.724843 4.678733 3.271871 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688091 0.000000 9 N 9.807050 12.012276 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863068 0.000000 11 C 2.201369 1.318663 5.760547 11.720506 2.082952 12 C 2.440317 3.587320 3.289150 9.910041 3.468047 13 C 3.198274 4.419700 2.953872 9.960629 4.224012 14 C 4.643560 5.818264 2.463260 10.008177 5.715086 15 C 5.691009 6.889052 3.133093 10.287466 6.726699 16 C 4.971826 6.463481 1.301537 8.865644 6.189145 17 C 6.463591 8.097487 2.300813 7.744381 7.716077 18 C 5.740949 7.617443 1.376349 6.843735 7.045213 19 C 8.882510 11.095702 6.465057 1.159414 9.992922 20 C 6.220587 8.289063 2.455744 5.377781 7.515916 21 C 7.229146 9.254652 3.729609 4.819514 8.482346 22 C 7.971940 10.079887 4.867802 3.501348 9.181081 23 C 7.830846 10.036743 5.070827 2.586422 9.011801 24 C 6.910995 9.155678 4.228669 3.501567 8.108650 25 C 6.047378 8.245393 2.849237 4.820622 7.316344 26 C 3.621222 4.165703 4.409945 11.310338 4.258508 27 C 4.000625 4.543399 5.167418 11.524358 4.469926 28 C 4.962910 4.962428 6.510107 12.848691 5.124470 29 C 5.550284 5.068305 7.178618 13.908600 5.572718 30 C 5.279972 4.722847 6.658383 13.739970 5.398609 31 C 4.366313 4.258631 5.336317 12.503010 4.761809 32 H 2.094531 2.144697 6.883073 10.891962 1.077440 33 H 3.224363 2.147002 6.088902 12.467746 3.140536 34 H 3.497417 5.417424 1.961284 8.143398 4.744707 35 H 5.063376 5.866714 3.314892 10.914406 6.005883 36 H 7.351179 8.954559 3.340556 7.705689 8.582076 37 H 7.625011 9.511974 4.075905 5.620153 8.858153 38 H 8.841559 10.899589 5.825723 3.483165 10.018542 39 H 7.088673 9.347326 4.861795 3.484090 8.221004 40 H 5.505030 7.690702 2.492031 5.631990 6.768345 41 H 3.954401 4.918967 4.919419 10.749337 4.542441 42 H 6.461642 5.754125 8.247092 14.916452 6.338491 43 H 6.035236 5.191581 7.413516 14.629783 6.057068 44 H 3.283772 3.899714 3.763612 10.633705 4.107087 45 H 2.618480 4.195365 2.695685 8.930843 3.814519 46 H 5.622646 7.074758 2.924638 9.531970 6.711148 47 H 6.651933 7.841405 3.442856 10.486379 7.718214 48 H 5.879846 6.795542 4.132814 11.228172 6.761064 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892109 2.503808 1.499649 2.477763 17 C 7.054201 4.644523 4.772232 3.903888 4.682929 18 C 6.703041 4.263521 4.238388 3.656513 4.326015 19 C 10.730335 8.835918 8.881150 8.881424 9.192137 20 C 7.544416 5.242676 5.249810 4.912714 5.438197 21 C 8.531374 6.310007 6.508877 6.131035 6.725130 22 C 9.485463 7.381145 7.567844 7.321312 7.829420 23 C 9.563962 7.548595 7.585016 7.508317 7.869334 24 C 8.698286 6.686718 6.541362 6.558239 6.809078 25 C 7.652494 5.486553 5.287171 5.200074 5.508880 26 C 3.289675 2.527683 1.516853 2.516192 3.004264 27 C 4.022773 3.635859 2.525835 3.555050 3.567978 28 C 4.603278 4.771020 3.793505 4.696190 4.572093 29 C 4.614920 5.106160 4.334264 5.072575 5.081132 30 C 3.982033 4.384010 3.832055 4.406801 4.702410 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118959 6.635836 7.563608 33 H 1.077243 2.824366 3.702421 4.709090 5.898185 34 H 4.704739 2.636486 1.919517 2.479502 3.009349 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918814 5.584723 5.821976 4.936892 5.688604 37 H 8.707664 6.489560 6.815508 6.306822 7.009119 38 H 10.311803 8.253941 8.534816 8.253651 8.805285 39 H 9.001639 7.130922 6.869957 7.025350 7.144878 40 H 7.109962 4.979799 4.552358 4.566400 4.737613 41 H 4.531356 3.894747 2.722407 3.780365 3.654290 42 H 5.438304 6.153163 5.413616 6.115860 6.037382 43 H 4.437370 5.042177 4.676268 5.095394 5.453640 44 H 2.639222 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846472 4.213122 46 H 6.183692 4.175039 2.772092 2.157869 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761308 2.479091 3.709133 1.398285 26 C 3.835225 6.192010 5.722773 10.258216 6.734811 27 C 4.828119 7.187917 6.530281 10.534340 7.363081 28 C 6.071576 8.466912 7.874891 11.877216 8.739280 29 C 6.522924 8.911651 8.507854 12.898833 9.517897 30 C 5.829170 8.135096 7.910538 12.682273 9.047105 31 C 4.500107 6.782040 6.560217 11.426407 7.714701 32 H 7.059239 8.501432 7.732769 10.104718 8.038735 33 H 5.474125 7.182615 7.017604 11.440359 8.010746 34 H 2.470340 4.214163 3.203514 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718476 2.721971 4.570559 2.155810 38 H 6.851476 5.050244 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032652 2.677034 4.580276 2.144399 41 H 4.847959 7.102641 6.268699 9.801422 6.920524 42 H 7.580117 9.971413 9.579862 13.921150 10.586351 43 H 6.474606 8.684666 8.601620 13.555055 9.808999 44 H 3.044608 4.662553 4.599590 9.535372 5.744001 45 H 2.631779 3.929873 3.455213 7.854301 4.314529 46 H 2.745160 4.782386 4.140482 8.473151 5.014414 47 H 2.699091 4.526492 4.395809 9.382256 5.560887 48 H 3.427878 5.713610 5.374977 10.150572 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015543 9.053877 8.999571 7.885032 6.674433 27 C 8.706661 9.618993 9.369391 8.139040 7.046756 28 C 10.083648 11.000478 10.732938 9.484244 8.412848 29 C 10.820410 11.833991 11.694233 10.505096 9.356406 30 C 10.279640 11.387077 11.407664 10.316497 9.085668 31 C 8.923653 10.050478 10.126484 9.084957 7.825982 32 H 8.966074 9.529752 9.243974 8.345831 7.705007 33 H 8.978199 10.028528 10.214694 9.380332 8.252582 34 H 5.149259 6.027637 5.844142 4.703367 3.517859 35 H 6.802474 8.064206 8.377841 7.511493 6.139663 36 H 2.909833 4.235136 5.267315 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863058 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286437 9.087110 8.705377 7.418607 6.423746 42 H 11.894970 12.899891 12.734368 11.525822 10.396847 43 H 10.990517 12.148165 12.253518 11.212311 9.951647 44 H 6.707973 7.877700 8.206615 7.445463 6.197634 45 H 5.310517 6.356016 6.568106 5.796625 4.630857 46 H 6.362732 7.338472 7.212655 6.061768 4.842058 47 H 6.749216 7.894680 8.044770 7.085187 5.784606 48 H 7.780702 8.868337 8.852770 7.736761 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138602 5.137605 5.712810 6.259539 6.255114 33 H 3.393943 4.307562 4.737214 4.448571 3.558039 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234996 8.256597 9.528860 9.938522 9.113535 37 H 8.326271 9.154272 10.513628 11.135779 10.472813 38 H 10.034510 10.646456 12.028848 12.830302 12.335248 39 H 8.101012 8.172762 9.469650 10.584638 10.536084 40 H 5.845601 6.097638 7.445846 8.444684 8.270156 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237017 4.263454 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324353 47 H 3.995952 4.611066 5.522613 5.912997 5.448144 48 H 2.664145 3.038880 3.795290 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717545 0.000000 33 H 2.932062 4.152755 0.000000 34 H 4.416203 5.388316 5.246280 0.000000 35 H 2.804266 7.004574 4.399250 3.488745 0.000000 36 H 7.763674 9.348864 8.016678 5.250538 5.199776 37 H 9.098738 9.414957 9.050796 5.696824 6.828834 38 H 10.984102 10.351124 10.832920 7.057653 8.936630 39 H 9.377302 8.350029 9.752793 4.963889 8.038059 40 H 7.067227 7.169661 7.724630 2.690963 5.585011 41 H 3.358322 5.064616 5.006850 3.154355 4.414025 42 H 3.376736 6.943112 5.222339 6.904331 5.947166 43 H 2.129381 6.933828 3.785099 6.532442 4.530476 44 H 2.971969 5.153379 2.541279 3.533718 2.451191 45 H 4.130997 4.682293 3.705185 2.395447 3.255571 46 H 4.353283 7.438487 6.391998 2.552903 3.054031 47 H 4.500953 8.579676 6.691650 3.837276 2.508572 48 H 3.199574 7.595242 5.774958 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263604 0.000000 38 H 4.686190 2.449340 0.000000 39 H 6.304032 4.943501 4.291489 0.000000 40 H 4.768760 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844819 10.138270 7.348358 5.422629 42 H 10.993725 12.213783 13.900974 11.566652 9.466204 43 H 9.610347 11.099127 13.062658 11.485651 9.182382 44 H 5.522568 6.719497 8.685148 7.983041 5.777111 45 H 4.826496 5.503195 7.206620 6.318395 4.272149 46 H 5.800003 6.802140 8.358523 6.287374 3.970890 47 H 5.429663 6.936603 8.818334 7.499826 5.133167 48 H 6.718197 8.072400 9.857022 7.990553 5.625158 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657641 6.246482 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371502 6.436924 6.187933 4.651637 4.331921 47 H 4.720204 6.816437 6.074746 4.766712 4.906411 48 H 3.315796 5.104007 4.705295 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497833962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099312908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 -0.000014 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2810 1483. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000216 0.000005684 0.000002205 2 9 0.000002967 0.000004240 0.000001999 3 9 -0.000002732 -0.000002439 -0.000001299 4 8 -0.000001084 -0.000001306 -0.000000612 5 7 0.000004479 -0.000001235 0.000000404 6 7 0.000004446 -0.000003814 -0.000001134 7 7 0.000007469 -0.000003004 -0.000000168 8 7 -0.000001433 0.000001251 0.000000222 9 7 -0.000003596 -0.000007485 -0.000003318 10 6 0.000006345 -0.000004526 -0.000001039 11 6 0.000006609 -0.000001269 0.000000148 12 6 0.000003223 0.000000741 0.000000650 13 6 0.000000275 0.000000906 0.000000252 14 6 -0.000001124 0.000003206 0.000001108 15 6 -0.000004073 0.000003358 0.000000786 16 6 -0.000001080 0.000003254 0.000001021 17 6 -0.000000246 0.000004077 0.000001570 18 6 -0.000001178 0.000001689 0.000000618 19 6 -0.000003301 -0.000005896 -0.000002685 20 6 -0.000001641 -0.000000223 -0.000000278 21 6 -0.000000842 -0.000000048 -0.000000047 22 6 -0.000001379 -0.000001862 -0.000000882 23 6 -0.000002675 -0.000003984 -0.000001841 24 6 -0.000003457 -0.000004237 -0.000002068 25 6 -0.000002868 -0.000002393 -0.000001287 26 6 0.000000052 0.000000939 0.000000243 27 6 -0.000001447 -0.000000802 -0.000000316 28 6 -0.000001273 -0.000000788 -0.000000531 29 6 -0.000000134 0.000001070 0.000000377 30 6 0.000001282 0.000002733 0.000001394 31 6 0.000001630 0.000002457 0.000001230 32 1 0.000006604 -0.000006715 -0.000001764 33 1 0.000006900 0.000000874 0.000001172 34 1 -0.000001296 -0.000001211 -0.000000635 35 1 -0.000000082 0.000004739 0.000001844 36 1 0.000000139 0.000004857 0.000001896 37 1 0.000000163 0.000001603 0.000000623 38 1 -0.000000779 -0.000001690 -0.000000780 39 1 -0.000004450 -0.000005871 -0.000002809 40 1 -0.000003538 -0.000002539 -0.000001423 41 1 -0.000002284 -0.000002281 -0.000001149 42 1 -0.000000172 0.000001054 0.000000346 43 1 0.000002420 0.000004175 0.000001882 44 1 0.000004164 0.000002327 0.000001430 45 1 0.000003121 0.000000052 0.000000371 46 1 -0.000005083 0.000001773 0.000000058 47 1 -0.000005006 0.000005060 0.000001345 48 1 -0.000004253 0.000003499 0.000000871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007485 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000058 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.27D-11 DEPred=-2.02D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.71588229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000038 0.000004 NO Predicted change in Energy=-2.479609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103218 6.706996 2 9 0 -1.697902 11.030888 3.033311 3 9 0 2.321187 9.169575 -0.074195 4 8 0 1.177295 8.315296 4.492412 5 7 0 1.079631 11.286692 4.980750 6 7 0 2.365465 11.070329 5.325365 7 7 0 2.158505 13.025115 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577079 4.015022 12.028556 10 6 0 2.968286 12.140119 4.843973 11 6 0 0.977185 12.448410 4.315614 12 6 0 0.046910 10.313816 5.240872 13 6 0 0.063477 9.133612 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262541 7.089611 3.487108 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170524 7.374876 8.072312 18 6 0 -0.877209 7.027842 7.795480 19 6 0 2.820743 4.525157 11.313043 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209389 6.270674 10.078580 22 6 0 0.686351 5.659771 10.934055 23 6 0 1.889812 5.153195 10.432538 24 6 0 2.181386 5.264875 9.070368 25 6 0 1.275717 5.875520 8.223208 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221352 9.171551 1.995045 28 6 0 1.317745 9.627876 0.693662 29 6 0 0.424140 10.533349 0.153397 30 6 0 -0.604217 11.000352 0.960187 31 6 0 -0.697884 10.542418 2.259050 32 1 0 4.028991 12.289465 4.960061 33 1 0 0.037388 12.824336 3.946948 34 1 0 0.991751 7.853995 5.328312 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727349 7.232258 8.982045 37 1 0 -1.127612 6.672413 10.482502 38 1 0 0.464458 5.577836 11.987987 39 1 0 3.110704 4.872375 8.683961 40 1 0 1.494924 5.956754 7.169172 41 1 0 1.937661 8.464636 2.381737 42 1 0 0.534641 10.864778 -0.868138 43 1 0 -1.328739 11.713584 0.596326 44 1 0 -0.907559 10.831533 5.209475 45 1 0 0.199149 9.921063 6.243318 46 1 0 -0.412139 6.452174 3.721680 47 1 0 -2.178085 6.518170 3.627623 48 1 0 -1.197703 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784577 0.000000 5 N 5.382610 3.401859 5.619262 3.012840 0.000000 6 N 6.202018 4.665406 5.724515 3.113802 1.348681 7 N 7.487689 4.498640 5.767305 4.819116 2.185702 8 N 2.551100 5.225484 7.390685 2.793617 4.523583 9 N 9.328367 12.568303 13.214509 9.002488 10.430053 10 C 7.364413 5.126617 5.781976 4.237985 2.077032 11 C 6.296986 3.287820 5.641588 4.141730 1.342568 12 C 3.966837 2.903771 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066403 5.789332 2.437355 3.822664 15 C 3.752976 3.991132 5.463720 2.909594 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243503 9.474280 4.990789 5.951770 18 C 2.538383 6.275043 8.760623 4.097411 5.467150 19 C 8.171579 11.458475 12.308101 7.974152 9.425909 20 C 3.975438 7.546969 9.488402 4.770952 6.242647 21 C 4.688189 8.631983 10.857545 6.108081 7.267041 22 C 6.059615 9.846589 11.669317 6.984812 8.201143 23 C 6.749029 10.107795 11.256502 6.766954 8.246101 24 C 6.283988 9.205533 9.944308 5.592044 7.362141 25 C 4.971898 7.896535 8.988365 4.458816 6.311320 26 C 5.204123 2.363726 3.615442 2.349641 2.869868 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602987 29 C 7.740950 3.611719 2.347437 4.930927 4.929556 30 C 6.833865 2.344125 3.602732 4.781205 4.368325 31 C 5.531241 1.355772 4.055061 3.669369 3.334839 32 H 8.283914 6.172009 6.163931 4.913745 3.115238 33 H 6.208887 2.657522 5.894286 4.682772 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451367 35 H 2.844897 2.359798 6.090116 3.348670 4.011346 36 H 2.442361 7.132797 10.547815 6.047812 6.851416 37 H 4.410463 8.649392 11.383052 6.625167 7.512175 38 H 6.753030 10.705036 12.721802 8.011583 9.059296 39 H 7.106786 9.642604 9.787469 5.758547 7.680006 40 H 4.915183 7.283290 7.966887 3.581711 5.776669 41 H 6.501268 4.497501 2.583725 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889356 43 H 7.269940 2.557587 4.499282 5.745263 5.020523 44 H 3.696811 2.323806 6.411245 3.345481 2.051440 45 H 3.624958 3.890329 6.706619 2.569227 2.057734 46 H 4.223789 4.805378 5.409621 2.567402 5.213751 47 H 3.538336 4.576942 6.401316 3.903344 5.931481 48 H 4.648442 3.724839 4.678731 3.271876 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850252 6.688094 0.000000 9 N 9.807046 12.012289 7.606811 0.000000 10 C 1.318932 1.355930 6.152128 10.863060 0.000000 11 C 2.201369 1.318663 5.760557 11.720536 2.082952 12 C 2.440317 3.587320 3.289167 9.910073 3.468047 13 C 3.198288 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463257 10.008172 5.715092 15 C 5.691022 6.889050 3.133079 10.287437 6.726709 16 C 4.971811 6.463477 1.301537 8.865643 6.189133 17 C 6.463535 8.097462 2.300814 7.744381 7.716028 18 C 5.740914 7.617431 1.376349 6.843734 7.045182 19 C 8.882503 11.095713 6.465056 1.159414 9.992912 20 C 6.220560 8.289058 2.455743 5.377781 7.515890 21 C 7.229082 9.254618 3.729607 4.819514 8.482283 22 C 7.971886 10.079861 4.867800 3.501348 9.181026 23 C 7.830833 10.036748 5.070825 2.586422 9.011785 24 C 6.911023 9.155713 4.228668 3.501566 8.108675 25 C 6.047403 8.245425 2.849237 4.820621 7.316367 26 C 3.621262 4.165707 4.409947 11.310339 4.258540 27 C 4.000672 4.543393 5.167414 11.524348 4.469962 28 C 4.962968 4.962432 6.510103 12.848678 5.124522 29 C 5.550345 5.068327 7.178616 13.908594 5.572781 30 C 5.280027 4.722880 6.658383 13.739974 5.398671 31 C 4.366358 4.258657 5.336320 12.503018 4.761857 32 H 2.094531 2.144697 6.883060 10.891936 1.077440 33 H 3.224362 2.147002 6.088920 12.467791 3.140536 34 H 3.497414 5.417407 1.961283 8.143396 4.744696 35 H 5.063386 5.866727 3.314893 10.914406 6.005897 36 H 7.351113 8.954527 3.340556 7.705689 8.582016 37 H 7.624914 9.511913 4.075901 5.620154 8.858058 38 H 8.841484 10.899546 5.825720 3.483166 10.018465 39 H 7.088736 9.347388 4.861796 3.484089 8.221064 40 H 5.505099 7.690763 2.492032 5.631990 6.768409 41 H 3.954440 4.918947 4.919413 10.749320 4.542463 42 H 6.461706 5.754150 8.247089 14.916444 6.338560 43 H 6.035290 5.191625 7.413518 14.629792 6.057133 44 H 3.283768 3.899719 3.763641 10.633752 4.107086 45 H 2.618468 4.195365 2.695701 8.930885 3.814511 46 H 5.622655 7.074746 2.924621 9.531934 6.711150 47 H 6.651941 7.841407 3.442838 10.486341 7.718222 48 H 5.879870 6.795545 4.132802 11.228143 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892107 2.503807 1.499649 2.477763 17 C 7.054190 4.644506 4.772223 3.903889 4.682938 18 C 6.703044 4.263524 4.238386 3.656512 4.326010 19 C 10.730362 8.835948 8.881156 8.881419 9.192110 20 C 7.544426 5.242690 5.249811 4.912712 5.438183 21 C 8.531363 6.310001 6.508867 6.131032 6.725124 22 C 9.485460 7.381148 7.567838 7.321307 7.829409 23 C 9.563985 7.548622 7.585021 7.508313 7.869310 24 C 8.698331 6.686765 6.541379 6.558235 6.809045 25 C 7.652535 5.486599 5.287188 5.200070 5.508849 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635860 2.525835 3.555049 3.567976 28 C 4.603252 4.771022 3.793505 4.696189 4.572090 29 C 4.614907 5.106163 4.334264 5.072573 5.081127 30 C 3.982034 4.384013 3.832055 4.406798 4.702405 31 C 3.266208 3.081921 2.546903 3.134061 3.707942 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824365 3.702395 4.709083 5.898164 34 H 4.704723 2.636492 1.919519 2.479500 3.009343 35 H 4.634415 2.753577 2.157479 1.089607 2.153863 36 H 7.918800 5.584702 5.821966 4.936893 5.688615 37 H 8.707630 6.489530 6.815487 6.306818 7.009123 38 H 10.311788 8.253933 8.534803 8.253647 8.805278 39 H 9.001703 7.130987 6.869984 7.025347 7.144837 40 H 7.110024 4.979867 4.552390 4.566397 4.737570 41 H 4.531318 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037377 43 H 4.437382 5.042179 4.676268 5.095392 5.453635 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157229 2.846464 4.213116 46 H 6.183674 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187910 6.530275 10.534331 7.363073 28 C 6.071574 8.466906 7.874885 11.877205 8.739273 29 C 6.522921 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910536 12.682277 9.047106 31 C 4.500105 6.782035 6.560217 11.426415 7.714704 32 H 7.059224 8.501370 7.732727 10.104689 8.038694 33 H 5.474132 7.182626 7.017622 11.440402 8.010773 34 H 2.470336 4.214152 3.203506 7.088257 3.802757 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847956 7.102633 6.268690 9.801406 6.920513 42 H 7.580114 9.971409 9.579858 13.921144 10.586346 43 H 6.474605 8.684662 8.601620 13.555062 9.809002 44 H 3.044619 4.662553 4.599610 9.535416 5.744031 45 H 2.631766 3.929839 3.455210 7.854341 4.314545 46 H 2.745160 4.782395 4.140474 8.473117 5.014395 47 H 2.699091 4.526507 4.395802 9.382221 5.560869 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706644 9.618977 9.369382 8.139041 7.046758 28 C 10.083632 11.000461 10.732928 9.484242 8.412848 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387072 11.407667 10.316507 9.085678 31 C 8.923647 10.050475 10.126490 9.084971 7.825996 32 H 8.965989 9.529674 9.243941 8.345846 7.705020 33 H 8.978212 10.028549 10.214732 9.380384 8.252630 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087088 8.705362 7.418602 6.423743 42 H 11.894958 12.899879 12.734361 11.525823 10.396849 43 H 10.990512 12.148163 12.253524 11.212324 9.951659 44 H 6.707985 7.877721 8.206656 7.445519 6.197689 45 H 5.310507 6.356019 6.568141 5.796685 4.630916 46 H 6.362722 7.338456 7.212624 6.061725 4.842019 47 H 6.749213 7.894669 8.044739 7.085141 5.784562 48 H 7.780695 8.868325 8.852747 7.736729 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138645 5.137659 5.712886 6.259625 6.255192 33 H 3.393895 4.307498 4.737145 4.448509 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938220 4.876684 4.949829 4.038914 36 H 7.234988 8.256590 9.528854 9.938517 9.113530 37 H 8.326251 9.154248 10.513606 11.135761 10.472797 38 H 10.034496 10.646434 12.028827 12.830286 12.335239 39 H 8.101031 8.172770 9.469655 10.584647 10.536101 40 H 5.845623 6.097652 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263445 45 H 3.443757 4.433338 5.668853 6.124757 5.451764 46 H 3.360042 3.611728 4.716617 5.485252 5.324346 47 H 3.995952 4.611065 5.522610 5.912992 5.448140 48 H 2.664145 3.038879 3.795287 4.214909 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717603 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388306 5.246262 0.000000 35 H 2.804264 7.004589 4.399253 3.488744 0.000000 36 H 7.763668 9.348788 8.016690 5.250526 5.199778 37 H 9.098723 9.414838 9.050792 5.696798 6.828833 38 H 10.984093 10.351019 10.832933 7.057634 8.936630 39 H 9.377324 8.350084 9.752858 4.963910 8.038060 40 H 7.067249 7.169721 7.724689 2.690998 5.585011 41 H 3.358322 5.064655 5.006786 3.154351 4.414025 42 H 3.376736 6.943207 5.222278 6.904329 5.947165 43 H 2.129381 6.933909 3.785069 6.532442 4.530475 44 H 2.971962 5.153377 2.541291 3.533728 2.451194 45 H 4.130997 4.682283 3.705196 2.395459 3.255559 46 H 4.353278 7.438494 6.391969 2.552895 3.054031 47 H 4.500950 8.579687 6.691638 3.837269 2.508573 48 H 3.199569 7.595273 5.774927 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768754 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138243 7.348360 5.422640 42 H 10.993721 12.213765 13.900958 11.566659 9.466214 43 H 9.610343 11.099114 13.062653 11.485671 9.182400 44 H 5.522564 6.719488 8.685159 7.983111 5.777180 45 H 4.826457 5.503154 7.206610 6.318476 4.272234 46 H 5.800015 6.802141 8.358512 6.287322 3.970835 47 H 5.429683 6.936617 8.818331 7.499766 5.133104 48 H 6.718208 8.072402 9.857013 7.990513 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478326 7.181641 6.118504 1.767085 0.000000 46 H 3.371500 6.436917 6.187927 4.651641 4.331919 47 H 4.720204 6.816432 6.074741 4.766718 4.906402 48 H 3.315798 5.104001 4.705288 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496090372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097569397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000013 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1992. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000086 0.000005702 0.000002221 2 9 0.000002851 0.000004361 0.000002007 3 9 -0.000002763 -0.000002424 -0.000001269 4 8 -0.000001097 -0.000001350 -0.000000662 5 7 0.000005136 -0.000001204 -0.000000288 6 7 0.000004694 -0.000003635 -0.000000614 7 7 0.000007292 -0.000003129 -0.000000476 8 7 -0.000001476 0.000001312 0.000000299 9 7 -0.000003712 -0.000007440 -0.000003349 10 6 0.000006217 -0.000005037 -0.000001031 11 6 0.000006203 -0.000000672 0.000000754 12 6 0.000003142 0.000000441 0.000000558 13 6 0.000000237 0.000000632 0.000000337 14 6 -0.000001163 0.000003171 0.000001116 15 6 -0.000004053 0.000003449 0.000000857 16 6 -0.000000778 0.000003119 0.000001180 17 6 -0.000000359 0.000004045 0.000001493 18 6 -0.000001028 0.000001734 0.000000494 19 6 -0.000003115 -0.000005925 -0.000002654 20 6 -0.000001604 -0.000000266 -0.000000280 21 6 -0.000000911 -0.000000014 -0.000000138 22 6 -0.000001368 -0.000001904 -0.000000927 23 6 -0.000002678 -0.000004006 -0.000001895 24 6 -0.000003440 -0.000004219 -0.000001995 25 6 -0.000002928 -0.000002345 -0.000001264 26 6 0.000000274 0.000000776 0.000000420 27 6 -0.000001169 -0.000000897 -0.000000592 28 6 -0.000001403 -0.000000762 -0.000000329 29 6 -0.000000030 0.000001012 0.000000352 30 6 0.000001392 0.000002782 0.000001101 31 6 0.000001310 0.000002740 0.000001203 32 1 0.000006637 -0.000006704 -0.000001817 33 1 0.000006866 0.000000901 0.000001187 34 1 -0.000001357 -0.000001158 -0.000000614 35 1 -0.000000137 0.000004782 0.000001823 36 1 0.000000119 0.000004877 0.000001907 37 1 0.000000164 0.000001557 0.000000628 38 1 -0.000000797 -0.000001713 -0.000000724 39 1 -0.000004455 -0.000005839 -0.000002799 40 1 -0.000003519 -0.000002515 -0.000001401 41 1 -0.000002334 -0.000002252 -0.000001181 42 1 -0.000000202 0.000001052 0.000000396 43 1 0.000002429 0.000004160 0.000001915 44 1 0.000004004 0.000002375 0.000001384 45 1 0.000003160 0.000000104 0.000000437 46 1 -0.000005057 0.000001762 0.000000075 47 1 -0.000005020 0.000005050 0.000001339 48 1 -0.000004256 0.000003512 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002803 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 0.000000054 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= 1.00D-11 DEPred=-2.48D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.74131053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24382 D6 -0.85098 0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 -0.00000 0.00000 -0.00001 -0.00001 -2.93426 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00818 D11 -3.13726 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.922569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103190 6.706985 2 9 0 -1.697885 11.030903 3.033330 3 9 0 2.321173 9.169574 -0.074206 4 8 0 1.177291 8.315271 4.492399 5 7 0 1.079647 11.286678 4.980742 6 7 0 2.365492 11.070301 5.325307 7 7 0 2.158501 13.025114 4.211842 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577082 4.015062 12.028581 10 6 0 2.968301 12.140099 4.843917 11 6 0 0.977182 12.448414 4.315641 12 6 0 0.046931 10.313800 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262559 7.089616 3.487102 16 6 0 -1.427921 7.895397 5.824341 17 6 0 -2.170537 7.374848 8.072302 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820745 4.525187 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209414 6.270643 10.078576 22 6 0 0.686329 5.659750 10.934056 23 6 0 1.889812 5.153214 10.432552 24 6 0 2.181405 5.264924 9.070388 25 6 0 1.275734 5.875559 8.223223 26 6 0 0.192785 9.629637 2.811921 27 6 0 1.221347 9.171545 1.995038 28 6 0 1.317739 9.627879 0.693659 29 6 0 0.424142 10.533364 0.153404 30 6 0 -0.604208 11.000372 0.960201 31 6 0 -0.697875 10.542429 2.259062 32 1 0 4.029012 12.289437 4.959968 33 1 0 0.037374 12.824354 3.947019 34 1 0 0.991750 7.853976 5.328303 35 1 0 -2.085137 8.975126 4.125335 36 1 0 -2.727367 7.232220 8.982031 37 1 0 -1.127654 6.672350 10.482490 38 1 0 0.464420 5.577792 11.987983 39 1 0 3.110740 4.872455 8.683990 40 1 0 1.494957 5.956814 7.169192 41 1 0 1.937650 8.464620 2.381722 42 1 0 0.534642 10.864801 -0.868129 43 1 0 -1.328725 11.713615 0.596349 44 1 0 -0.907538 10.831518 5.209497 45 1 0 0.199185 9.921041 6.243318 46 1 0 -0.412163 6.452169 3.721668 47 1 0 -2.178109 6.518184 3.627617 48 1 0 -1.197722 7.387447 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647029 4.215468 4.784576 0.000000 5 N 5.382638 3.401841 5.619254 3.012851 0.000000 6 N 6.202061 4.665377 5.724462 3.113799 1.348681 7 N 7.487710 4.498609 5.767310 4.819139 2.185702 8 N 2.551100 5.225477 7.390690 2.793616 4.523577 9 N 9.328367 12.568287 13.214528 9.002491 10.430034 10 C 7.364450 5.126581 5.781931 4.237993 2.077032 11 C 6.296999 3.287802 5.641619 4.141758 1.342568 12 C 3.966862 2.903771 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752960 3.991134 5.463723 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301203 17 C 1.711866 6.243506 9.474285 4.990797 5.951794 18 C 2.538383 6.275039 8.760631 4.097417 5.467157 19 C 8.171580 11.458460 12.308118 7.974154 9.425892 20 C 3.975438 7.546961 9.488413 4.770956 6.242646 21 C 4.688188 8.631982 10.857562 6.108096 7.267062 22 C 6.059614 9.846584 11.669336 6.984825 8.201156 23 C 6.749030 10.107782 11.256516 6.766957 8.246088 24 C 6.283989 9.205513 9.944316 5.592035 7.362105 25 C 4.971900 7.896516 8.988370 4.458805 6.311287 26 C 5.204130 2.363726 3.615442 2.349641 2.869860 27 C 6.352225 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740954 3.611719 2.347437 4.930927 4.929540 30 C 6.833870 2.344126 3.602732 4.781205 4.368305 31 C 5.531249 1.355772 4.055061 3.669369 3.334822 32 H 8.283957 6.171968 6.163860 4.913748 3.115238 33 H 6.208884 2.657521 5.894354 4.682807 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451372 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132801 10.547820 6.047822 6.851444 37 H 4.410461 8.649400 11.383073 6.625191 7.512218 38 H 6.753028 10.705035 12.721824 8.011602 9.059321 39 H 7.106788 9.642578 9.787473 5.758528 7.679950 40 H 4.915187 7.283266 7.966885 3.581683 5.776611 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889339 43 H 7.269946 2.557587 4.499282 5.745264 5.020501 44 H 3.696825 2.323812 6.411251 3.345480 2.051439 45 H 3.625001 3.890333 6.706612 2.569224 2.057736 46 H 4.223773 4.805381 5.409628 2.567399 5.213755 47 H 3.538310 4.576944 6.401320 3.903342 5.931480 48 H 4.648427 3.724842 4.678734 3.271871 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850260 6.688092 0.000000 9 N 9.807050 12.012278 7.606813 0.000000 10 C 1.318932 1.355930 6.152134 10.863068 0.000000 11 C 2.201369 1.318663 5.760548 11.720510 2.082952 12 C 2.440317 3.587320 3.289152 9.910045 3.468047 13 C 3.198276 4.419700 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008177 5.715086 15 C 5.691011 6.889052 3.133091 10.287462 6.726700 16 C 4.971824 6.463480 1.301537 8.865644 6.189143 17 C 6.463584 8.097482 2.300814 7.744381 7.716070 18 C 5.740944 7.617440 1.376349 6.843735 7.045209 19 C 8.882510 11.095704 6.465057 1.159414 9.992922 20 C 6.220584 8.289062 2.455744 5.377781 7.515913 21 C 7.229137 9.254646 3.729609 4.819514 8.482337 22 C 7.971933 10.079882 4.867802 3.501348 9.181073 23 C 7.830845 10.036744 5.070826 2.586422 9.011799 24 C 6.911000 9.155684 4.228669 3.501567 8.108656 25 C 6.047383 8.245398 2.849237 4.820622 7.316349 26 C 3.621226 4.165703 4.409946 11.310338 4.258511 27 C 4.000629 4.543399 5.167417 11.524356 4.469930 28 C 4.962915 4.962429 6.510106 12.848689 5.124475 29 C 5.550290 5.068307 7.178618 13.908599 5.572724 30 C 5.279977 4.722850 6.658383 13.739970 5.398615 31 C 4.366317 4.258634 5.336317 12.503010 4.761814 32 H 2.094531 2.144697 6.883072 10.891961 1.077440 33 H 3.224363 2.147002 6.088904 12.467751 3.140536 34 H 3.497417 5.417422 1.961284 8.143398 4.744706 35 H 5.063377 5.866715 3.314892 10.914406 6.005884 36 H 7.351170 8.954553 3.340556 7.705689 8.582068 37 H 7.624997 9.511963 4.075904 5.620153 8.858139 38 H 8.841548 10.899581 5.825723 3.483165 10.018531 39 H 7.088684 9.347337 4.861795 3.484090 8.221015 40 H 5.505042 7.690713 2.492031 5.631990 6.768357 41 H 3.954405 4.918966 4.919418 10.749334 4.542444 42 H 6.461648 5.754128 8.247092 14.916450 6.338498 43 H 6.035241 5.191586 7.413516 14.629784 6.057074 44 H 3.283771 3.899714 3.763615 10.633710 4.107086 45 H 2.618479 4.195365 2.695687 8.930848 3.814518 46 H 5.622647 7.074757 2.924635 9.531965 6.711149 47 H 6.651934 7.841406 3.442853 10.486374 7.718215 48 H 5.879848 6.795543 4.132812 11.228168 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054197 4.644520 4.772231 3.903888 4.682930 18 C 6.703040 4.263521 4.238387 3.656513 4.326015 19 C 10.730338 8.835921 8.881150 8.881423 9.192133 20 C 7.544416 5.242677 5.249810 4.912714 5.438195 21 C 8.531371 6.310005 6.508875 6.131035 6.725129 22 C 9.485460 7.381144 7.567843 7.321311 7.829419 23 C 9.563965 7.548598 7.585016 7.508316 7.869331 24 C 8.698293 6.686724 6.541364 6.558238 6.809073 25 C 7.652500 5.486559 5.287173 5.200073 5.508876 26 C 3.289674 2.527683 1.516853 2.516192 3.004264 27 C 4.022771 3.635859 2.525835 3.555050 3.567979 28 C 4.603276 4.771020 3.793505 4.696190 4.572094 29 C 4.614920 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384010 3.832055 4.406800 4.702410 31 C 3.266207 3.081920 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702418 4.709089 5.898183 34 H 4.704738 2.636486 1.919518 2.479502 3.009348 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918809 5.584719 5.821975 4.936892 5.688606 37 H 8.707656 6.489554 6.815504 6.306822 7.009120 38 H 10.311799 8.253938 8.534813 8.253650 8.805285 39 H 9.001649 7.130931 6.869961 7.025349 7.144872 40 H 7.109972 4.979809 4.552363 4.566399 4.737607 41 H 4.531353 3.894747 2.722406 3.780365 3.654290 42 H 5.438304 6.153163 5.413616 6.115861 6.037383 43 H 4.437372 5.042177 4.676268 5.095394 5.453640 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686162 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258215 6.734811 27 C 4.828119 7.187916 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874890 11.877214 8.739279 29 C 6.522923 8.911651 8.507853 12.898832 9.517896 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426408 7.714701 32 H 7.059238 8.501424 7.732765 10.104715 8.038730 33 H 5.474125 7.182614 7.017604 11.440363 8.010748 34 H 2.470339 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825387 2.718477 2.721971 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847959 7.102640 6.268697 9.801419 6.920523 42 H 7.580116 9.971412 9.579861 13.921149 10.586351 43 H 6.474606 8.684665 8.601620 13.555055 9.809000 44 H 3.044608 4.662551 4.599591 9.535377 5.744004 45 H 2.631777 3.929868 3.455212 7.854306 4.314531 46 H 2.745160 4.782387 4.140481 8.473146 5.014411 47 H 2.699091 4.526495 4.395808 9.382252 5.560885 48 H 3.427878 5.713611 5.374976 10.150568 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885033 6.674435 27 C 8.706658 9.618991 9.369389 8.139040 7.046756 28 C 10.083645 11.000475 10.732936 9.484244 8.412848 29 C 10.820408 11.833989 11.694232 10.505096 9.356407 30 C 10.279638 11.387076 11.407664 10.316498 9.085669 31 C 8.923651 10.050477 10.126484 9.084959 7.825984 32 H 8.966062 9.529742 9.243972 8.345836 7.705011 33 H 8.978197 10.028528 10.214697 9.380339 8.252589 34 H 5.149256 6.027634 5.844141 4.703368 3.517861 35 H 6.802474 8.064206 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286434 9.087107 8.705375 7.418607 6.423745 42 H 11.894968 12.899889 12.734366 11.525822 10.396848 43 H 10.990516 12.148164 12.253518 11.212313 9.951649 44 H 6.707973 7.877701 8.206619 7.445470 6.197641 45 H 5.310514 6.356015 6.568110 5.796633 4.630865 46 H 6.362731 7.338470 7.212650 6.061761 4.842053 47 H 6.749216 7.894680 8.044766 7.085181 5.784600 48 H 7.780701 8.868335 8.852767 7.736756 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138606 5.137611 5.712818 6.259548 6.255122 33 H 3.393939 4.307556 4.737208 4.448566 3.558036 34 H 3.181744 3.591567 4.973221 5.854987 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234995 8.256596 9.528860 9.938521 9.113534 37 H 8.326268 9.154268 10.513625 11.135776 10.472810 38 H 10.034508 10.646452 12.028845 12.830299 12.335246 39 H 8.101015 8.172763 9.469651 10.584640 10.536086 40 H 5.845604 6.097641 7.445847 8.444686 8.270159 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433334 5.668847 6.124753 5.451763 46 H 3.360045 3.611732 4.716623 5.485259 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717551 0.000000 33 H 2.932060 4.152755 0.000000 34 H 4.416203 5.388315 5.246279 0.000000 35 H 2.804266 7.004575 4.399250 3.488745 0.000000 36 H 7.763673 9.348854 8.016676 5.250537 5.199776 37 H 9.098735 9.414940 9.050791 5.696820 6.828834 38 H 10.984100 10.351109 10.832919 7.057650 8.936630 39 H 9.377305 8.350040 9.752803 4.963892 8.038059 40 H 7.067230 7.169673 7.724639 2.690968 5.585011 41 H 3.358322 5.064620 5.006844 3.154354 4.414025 42 H 3.376736 6.943121 5.222335 6.904331 5.947167 43 H 2.129381 6.933836 3.785097 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533719 2.451191 45 H 4.130997 4.682292 3.705185 2.395449 3.255570 46 H 4.353283 7.438488 6.391996 2.552902 3.054031 47 H 4.500953 8.579677 6.691649 3.837275 2.508572 48 H 3.199574 7.595245 5.774956 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263606 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844815 10.138265 7.348358 5.422631 42 H 10.993725 12.213780 13.900971 11.566653 9.466206 43 H 9.610346 11.099124 13.062657 11.485654 9.182385 44 H 5.522566 6.719493 8.685147 7.983050 5.777120 45 H 4.826490 5.503187 7.206617 6.318406 4.272161 46 H 5.800005 6.802140 8.358522 6.287367 3.970881 47 H 5.429667 6.936607 8.818334 7.499817 5.133157 48 H 6.718199 8.072400 9.857021 7.990546 5.625152 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371503 6.436924 6.187933 4.651637 4.331921 47 H 4.720205 6.816437 6.074745 4.766712 4.906410 48 H 3.315796 5.104008 4.705295 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498043362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099522310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000013 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3555 3307. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000137 0.000005710 0.000002209 2 9 0.000002950 0.000004245 0.000002014 3 9 -0.000002746 -0.000002437 -0.000001279 4 8 -0.000001054 -0.000001348 -0.000000640 5 7 0.000004417 -0.000001414 0.000000440 6 7 0.000004482 -0.000003755 -0.000001115 7 7 0.000007628 -0.000003018 -0.000000146 8 7 -0.000001440 0.000001231 0.000000343 9 7 -0.000003579 -0.000007498 -0.000003301 10 6 0.000006273 -0.000004446 -0.000001111 11 6 0.000006660 -0.000001201 0.000000158 12 6 0.000003168 0.000000724 0.000000655 13 6 0.000000269 0.000000920 0.000000333 14 6 -0.000001107 0.000003193 0.000001070 15 6 -0.000004068 0.000003345 0.000000781 16 6 -0.000001024 0.000003222 0.000001073 17 6 -0.000000148 0.000004046 0.000001551 18 6 -0.000001168 0.000001689 0.000000577 19 6 -0.000003302 -0.000005893 -0.000002690 20 6 -0.000001657 -0.000000210 -0.000000316 21 6 -0.000000825 -0.000000045 -0.000000100 22 6 -0.000001400 -0.000001854 -0.000000866 23 6 -0.000002690 -0.000003975 -0.000001836 24 6 -0.000003458 -0.000004227 -0.000002102 25 6 -0.000002925 -0.000002370 -0.000001271 26 6 0.000000029 0.000000933 0.000000292 27 6 -0.000001368 -0.000000830 -0.000000398 28 6 -0.000001341 -0.000000717 -0.000000574 29 6 -0.000000111 0.000001034 0.000000422 30 6 0.000001351 0.000002702 0.000001345 31 6 0.000001571 0.000002528 0.000001175 32 1 0.000006559 -0.000006723 -0.000001775 33 1 0.000006861 0.000000889 0.000001155 34 1 -0.000001313 -0.000001205 -0.000000629 35 1 -0.000000102 0.000004766 0.000001830 36 1 0.000000139 0.000004864 0.000001885 37 1 0.000000162 0.000001595 0.000000628 38 1 -0.000000773 -0.000001696 -0.000000783 39 1 -0.000004440 -0.000005874 -0.000002806 40 1 -0.000003532 -0.000002543 -0.000001404 41 1 -0.000002274 -0.000002296 -0.000001136 42 1 -0.000000180 0.000001045 0.000000378 43 1 0.000002420 0.000004171 0.000001890 44 1 0.000004165 0.000002331 0.000001425 45 1 0.000003123 0.000000048 0.000000380 46 1 -0.000005079 0.000001778 0.000000063 47 1 -0.000005010 0.000005061 0.000001347 48 1 -0.000004252 0.000003507 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007628 RMS 0.000002804 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 0.000000054 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= -1.68D-11 DEPred=-1.92D-11 R= 8.75D-01 Trust test= 8.75D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.91410775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 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 0.000035 0.000004 NO Predicted change in Energy=-2.163555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103220 6.706997 2 9 0 -1.697904 11.030887 3.033309 3 9 0 2.321188 9.169575 -0.074194 4 8 0 1.177295 8.315298 4.492413 5 7 0 1.079630 11.286693 4.980750 6 7 0 2.365462 11.070331 5.325370 7 7 0 2.158506 13.025115 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577079 4.015019 12.028554 10 6 0 2.968285 12.140120 4.843978 11 6 0 0.977186 12.448410 4.315612 12 6 0 0.046908 10.313818 5.240872 13 6 0 0.063477 9.133614 4.239533 14 6 0 -1.258146 8.319284 4.395900 15 6 0 -1.262540 7.089611 3.487109 16 6 0 -1.427919 7.895402 5.824342 17 6 0 -2.170524 7.374878 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820743 4.525154 11.313041 20 6 0 0.069095 6.385301 8.712481 21 6 0 -0.209388 6.270675 10.078580 22 6 0 0.686353 5.659772 10.934054 23 6 0 1.889812 5.153194 10.432537 24 6 0 2.181385 5.264872 9.070367 25 6 0 1.275716 5.875519 8.223207 26 6 0 0.192783 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995045 28 6 0 1.317746 9.627875 0.693663 29 6 0 0.424140 10.533347 0.153396 30 6 0 -0.604218 11.000350 0.960185 31 6 0 -0.697885 10.542417 2.259049 32 1 0 4.028990 12.289467 4.960069 33 1 0 0.037390 12.824335 3.946942 34 1 0 0.991750 7.853996 5.328313 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727348 7.232260 8.982046 37 1 0 -1.127609 6.672416 10.482503 38 1 0 0.464461 5.577838 11.987987 39 1 0 3.110702 4.872371 8.683959 40 1 0 1.494922 5.956751 7.169170 41 1 0 1.937661 8.464638 2.381739 42 1 0 0.534641 10.864775 -0.868139 43 1 0 -1.328740 11.713582 0.596324 44 1 0 -0.907560 10.831535 5.209473 45 1 0 0.199145 9.921065 6.243318 46 1 0 -0.412137 6.452174 3.721681 47 1 0 -2.178084 6.518170 3.627623 48 1 0 -1.197703 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647020 4.215468 4.784576 0.000000 5 N 5.382609 3.401861 5.619263 3.012839 0.000000 6 N 6.202015 4.665409 5.724519 3.113803 1.348681 7 N 7.487689 4.498643 5.767304 4.819114 2.185703 8 N 2.551100 5.225484 7.390684 2.793616 4.523583 9 N 9.328367 12.568305 13.214507 9.002488 10.430054 10 C 7.364410 5.126621 5.781980 4.237984 2.077032 11 C 6.296986 3.287822 5.641586 4.141728 1.342568 12 C 3.966836 2.903772 5.893349 2.414962 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752977 3.991132 5.463719 2.909594 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301198 17 C 1.711866 6.243503 9.474280 4.990788 5.951769 18 C 2.538383 6.275044 8.760623 4.097411 5.467149 19 C 8.171579 11.458477 12.308100 7.974151 9.425911 20 C 3.975438 7.546970 9.488401 4.770951 6.242647 21 C 4.688189 8.631984 10.857543 6.108080 7.267040 22 C 6.059615 9.846590 11.669315 6.984811 8.201142 23 C 6.749029 10.107797 11.256500 6.766954 8.246101 24 C 6.283988 9.205535 9.944306 5.592044 7.362143 25 C 4.971898 7.896536 8.988364 4.458816 6.311322 26 C 5.204123 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602988 29 C 7.740950 3.611719 2.347437 4.930927 4.929558 30 C 6.833865 2.344125 3.602732 4.781205 4.368327 31 C 5.531241 1.355772 4.055061 3.669369 3.334841 32 H 8.283911 6.172012 6.163937 4.913744 3.115238 33 H 6.208888 2.657523 5.894280 4.682769 2.125880 34 H 4.138689 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359798 6.090116 3.348670 4.011346 36 H 2.442361 7.132797 10.547814 6.047811 6.851414 37 H 4.410463 8.649392 11.383051 6.625166 7.512172 38 H 6.753030 10.705037 12.721800 8.011582 9.059295 39 H 7.106786 9.642606 9.787468 5.758548 7.680009 40 H 4.915182 7.283292 7.966886 3.581713 5.776672 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889358 43 H 7.269940 2.557587 4.499282 5.745263 5.020526 44 H 3.696811 2.323806 6.411245 3.345481 2.051440 45 H 3.624955 3.890329 6.706620 2.569228 2.057734 46 H 4.223790 4.805378 5.409620 2.567402 5.213751 47 H 3.538337 4.576942 6.401316 3.903344 5.931481 48 H 4.648442 3.724838 4.678731 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850251 6.688094 0.000000 9 N 9.807045 12.012289 7.606811 0.000000 10 C 1.318932 1.355930 6.152127 10.863059 0.000000 11 C 2.201369 1.318663 5.760558 11.720538 2.082952 12 C 2.440317 3.587320 3.289168 9.910076 3.468047 13 C 3.198289 4.419694 2.953877 9.960635 4.224020 14 C 4.643566 5.818266 2.463257 10.008172 5.715092 15 C 5.691023 6.889050 3.133078 10.287435 6.726710 16 C 4.971809 6.463477 1.301537 8.865643 6.189132 17 C 6.463532 8.097461 2.300814 7.744381 7.716025 18 C 5.740912 7.617431 1.376349 6.843734 7.045180 19 C 8.882501 11.095713 6.465056 1.159414 9.992911 20 C 6.220558 8.289058 2.455743 5.377781 7.515888 21 C 7.229077 9.254617 3.729607 4.819514 8.482279 22 C 7.971882 10.079860 4.867800 3.501348 9.181022 23 C 7.830831 10.036748 5.070825 2.586422 9.011784 24 C 6.911023 9.155714 4.228668 3.501566 8.108675 25 C 6.047403 8.245426 2.849237 4.820621 7.316366 26 C 3.621265 4.165707 4.409947 11.310339 4.258543 27 C 4.000676 4.543392 5.167414 11.524347 4.469965 28 C 4.962973 4.962432 6.510102 12.848677 5.124526 29 C 5.550351 5.068328 7.178616 13.908594 5.572786 30 C 5.280032 4.722882 6.658384 13.739974 5.398676 31 C 4.366362 4.258659 5.336320 12.503018 4.761861 32 H 2.094531 2.144697 6.883058 10.891933 1.077440 33 H 3.224362 2.147002 6.088921 12.467794 3.140536 34 H 3.497414 5.417405 1.961283 8.143396 4.744695 35 H 5.063386 5.866728 3.314893 10.914407 6.005898 36 H 7.351108 8.954526 3.340556 7.705689 8.582013 37 H 7.624908 9.511911 4.075901 5.620154 8.858053 38 H 8.841479 10.899544 5.825720 3.483166 10.018460 39 H 7.088739 9.347390 4.861796 3.484089 8.221066 40 H 5.505102 7.690765 2.492031 5.631990 6.768410 41 H 3.954443 4.918945 4.919412 10.749318 4.542464 42 H 6.461712 5.754152 8.247089 14.916444 6.338565 43 H 6.035295 5.191629 7.413518 14.629792 6.057139 44 H 3.283768 3.899719 3.763643 10.633755 4.107086 45 H 2.618467 4.195365 2.695702 8.930889 3.814511 46 H 5.622655 7.074745 2.924620 9.531931 6.711150 47 H 6.651942 7.841407 3.442837 10.486339 7.718223 48 H 5.879872 6.795545 4.132801 11.228141 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439262 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682938 18 C 6.703044 4.263525 4.238386 3.656512 4.326010 19 C 10.730363 8.835951 8.881156 8.881419 9.192109 20 C 7.544427 5.242691 5.249812 4.912712 5.438182 21 C 8.531364 6.310001 6.508867 6.131032 6.725124 22 C 9.485461 7.381149 7.567837 7.321307 7.829408 23 C 9.563987 7.548624 7.585021 7.508312 7.869308 24 C 8.698333 6.686768 6.541380 6.558235 6.809043 25 C 7.652537 5.486601 5.287189 5.200070 5.508847 26 C 3.289657 2.527684 1.516853 2.516191 3.004262 27 C 4.022741 3.635860 2.525835 3.555049 3.567976 28 C 4.603250 4.771022 3.793505 4.696189 4.572089 29 C 4.614906 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406798 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118972 6.635845 7.563624 33 H 1.077243 2.824365 3.702393 4.709082 5.898163 34 H 4.704722 2.636493 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584701 5.821965 4.936893 5.688616 37 H 8.707629 6.489529 6.815486 6.306818 7.009123 38 H 10.311788 8.253933 8.534803 8.253646 8.805278 39 H 9.001706 7.130991 6.869985 7.025346 7.144834 40 H 7.110027 4.979871 4.552391 4.566396 4.737568 41 H 4.531315 3.894747 2.722406 3.780365 3.654289 42 H 5.438292 6.153166 5.413616 6.115858 6.037376 43 H 4.437383 5.042180 4.676268 5.095392 5.453634 44 H 2.639231 1.086291 2.183262 2.663872 4.134555 45 H 3.272441 1.087349 2.157229 2.846463 4.213116 46 H 6.183673 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534330 7.363073 28 C 6.071574 8.466906 7.874884 11.877204 8.739272 29 C 6.522921 8.911647 8.507850 12.898828 9.517892 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560217 11.426415 7.714704 32 H 7.059223 8.501366 7.732724 10.104685 8.038690 33 H 5.474134 7.182628 7.017624 11.440405 8.010776 34 H 2.470336 4.214151 3.203506 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102633 6.268689 9.801404 6.920512 42 H 7.580114 9.971409 9.579857 13.921143 10.586346 43 H 6.474605 8.684663 8.601621 13.555063 9.809003 44 H 3.044620 4.662554 4.599612 9.535420 5.744034 45 H 2.631765 3.929838 3.455210 7.854344 4.314546 46 H 2.745160 4.782395 4.140474 8.473115 5.014394 47 H 2.699091 4.526507 4.395802 9.382219 5.560868 48 H 3.427878 5.713618 5.374971 10.150543 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999572 7.885042 6.674444 27 C 8.706644 9.618976 9.369381 8.139040 7.046758 28 C 10.083631 11.000460 10.732927 9.484242 8.412847 29 C 10.820398 11.833979 11.694228 10.505098 9.356409 30 C 10.279633 11.387072 11.407667 10.316508 9.085678 31 C 8.923647 10.050475 10.126490 9.084972 7.825997 32 H 8.965983 9.529668 9.243938 8.345844 7.705019 33 H 8.978215 10.028552 10.214735 9.380387 8.252632 34 H 5.149241 6.027622 5.844139 4.703378 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087087 8.705361 7.418601 6.423742 42 H 11.894957 12.899878 12.734361 11.525822 10.396849 43 H 10.990513 12.148164 12.253525 11.212325 9.951660 44 H 6.707987 7.877723 8.206659 7.445523 6.197693 45 H 5.310507 6.356021 6.568143 5.796689 4.630919 46 H 6.362721 7.338454 7.212622 6.061723 4.842017 47 H 6.749212 7.894668 8.044737 7.085138 5.784560 48 H 7.780695 8.868324 8.852745 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138649 5.137663 5.712892 6.259632 6.255198 33 H 3.393891 4.307492 4.737139 4.448504 3.557991 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256590 9.528854 9.938517 9.113531 37 H 8.326251 9.154247 10.513605 11.135760 10.472797 38 H 10.034496 10.646433 12.028826 12.830285 12.335239 39 H 8.101031 8.172769 9.469654 10.584647 10.536102 40 H 5.845624 6.097652 7.445855 8.444696 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668853 6.124757 5.451765 46 H 3.360042 3.611727 4.716616 5.485251 5.324345 47 H 3.995951 4.611065 5.522610 5.912992 5.448139 48 H 2.664144 3.038879 3.795287 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717608 0.000000 33 H 2.932024 4.152755 0.000000 34 H 4.416203 5.388304 5.246261 0.000000 35 H 2.804265 7.004590 4.399254 3.488744 0.000000 36 H 7.763668 9.348783 8.016692 5.250525 5.199778 37 H 9.098723 9.414831 9.050794 5.696797 6.828833 38 H 10.984094 10.351012 10.832936 7.057633 8.936631 39 H 9.377325 8.350085 9.752861 4.963911 8.038060 40 H 7.067250 7.169723 7.724692 2.691000 5.585011 41 H 3.358322 5.064658 5.006781 3.154351 4.414025 42 H 3.376736 6.943214 5.222274 6.904329 5.947165 43 H 2.129381 6.933916 3.785067 6.532442 4.530475 44 H 2.971961 5.153377 2.541292 3.533729 2.451194 45 H 4.130997 4.682282 3.705197 2.395460 3.255558 46 H 4.353278 7.438494 6.391967 2.552895 3.054031 47 H 4.500950 8.579688 6.691637 3.837268 2.508573 48 H 3.199569 7.595275 5.774925 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844791 10.138241 7.348359 5.422639 42 H 10.993721 12.213764 13.900957 11.566658 9.466213 43 H 9.610343 11.099114 13.062653 11.485672 9.182401 44 H 5.522565 6.719489 8.685161 7.983115 5.777184 45 H 4.826455 5.503152 7.206610 6.318481 4.272239 46 H 5.800015 6.802141 8.358511 6.287319 3.970832 47 H 5.429683 6.936618 8.818330 7.499763 5.133101 48 H 6.718208 8.072402 9.857013 7.990511 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276779 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715564 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371499 6.436916 6.187926 4.651642 4.331919 47 H 4.720204 6.816432 6.074740 4.766718 4.906401 48 H 3.315798 5.104001 4.705287 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495659935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097138975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000014 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 524 194. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 0.000005695 0.000002221 2 9 0.000002862 0.000004359 0.000002004 3 9 -0.000002754 -0.000002427 -0.000001278 4 8 -0.000001105 -0.000001333 -0.000000655 5 7 0.000005138 -0.000001093 -0.000000307 6 7 0.000004740 -0.000003697 -0.000000620 7 7 0.000007206 -0.000003175 -0.000000449 8 7 -0.000001494 0.000001315 0.000000264 9 7 -0.000003719 -0.000007434 -0.000003357 10 6 0.000006233 -0.000005028 -0.000001018 11 6 0.000006183 -0.000000660 0.000000715 12 6 0.000003132 0.000000429 0.000000556 13 6 0.000000246 0.000000638 0.000000310 14 6 -0.000001173 0.000003171 0.000001117 15 6 -0.000004048 0.000003448 0.000000860 16 6 -0.000000775 0.000003130 0.000001156 17 6 -0.000000380 0.000004043 0.000001507 18 6 -0.000001032 0.000001746 0.000000500 19 6 -0.000003113 -0.000005928 -0.000002649 20 6 -0.000001602 -0.000000269 -0.000000264 21 6 -0.000000909 -0.000000017 -0.000000128 22 6 -0.000001368 -0.000001903 -0.000000926 23 6 -0.000002678 -0.000004004 -0.000001899 24 6 -0.000003436 -0.000004223 -0.000001993 25 6 -0.000002914 -0.000002355 -0.000001261 26 6 0.000000280 0.000000790 0.000000396 27 6 -0.000001196 -0.000000887 -0.000000561 28 6 -0.000001387 -0.000000786 -0.000000308 29 6 -0.000000035 0.000001025 0.000000337 30 6 0.000001375 0.000002789 0.000001117 31 6 0.000001329 0.000002710 0.000001224 32 1 0.000006654 -0.000006708 -0.000001810 33 1 0.000006889 0.000000885 0.000001201 34 1 -0.000001345 -0.000001166 -0.000000608 35 1 -0.000000137 0.000004776 0.000001830 36 1 0.000000117 0.000004876 0.000001910 37 1 0.000000163 0.000001558 0.000000630 38 1 -0.000000798 -0.000001712 -0.000000724 39 1 -0.000004457 -0.000005837 -0.000002797 40 1 -0.000003517 -0.000002514 -0.000001406 41 1 -0.000002341 -0.000002245 -0.000001186 42 1 -0.000000200 0.000001057 0.000000383 43 1 0.000002426 0.000004163 0.000001914 44 1 0.000004014 0.000002369 0.000001381 45 1 0.000003164 0.000000106 0.000000445 46 1 -0.000005063 0.000001763 0.000000072 47 1 -0.000005021 0.000005049 0.000001338 48 1 -0.000004257 0.000003511 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007434 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-2.16D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.94258409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.103028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706985 2 9 0 -1.697885 11.030902 3.033330 3 9 0 2.321174 9.169575 -0.074205 4 8 0 1.177292 8.315271 4.492399 5 7 0 1.079646 11.286678 4.980742 6 7 0 2.365492 11.070302 5.325306 7 7 0 2.158499 13.025116 4.211843 8 7 0 -0.480523 7.326304 6.511777 9 7 0 3.577081 4.015060 12.028580 10 6 0 2.968300 12.140100 4.843917 11 6 0 0.977180 12.448414 4.315642 12 6 0 0.046931 10.313799 5.240877 13 6 0 0.063482 9.133601 4.239531 14 6 0 -1.258148 8.319284 4.395900 15 6 0 -1.262558 7.089616 3.487102 16 6 0 -1.427921 7.895397 5.824341 17 6 0 -2.170537 7.374850 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820744 4.525186 11.313062 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209412 6.270646 10.078577 22 6 0 0.686330 5.659753 10.934056 23 6 0 1.889811 5.153214 10.432551 24 6 0 2.181403 5.264920 9.070388 25 6 0 1.275733 5.875556 8.223223 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221348 9.171545 1.995038 28 6 0 1.317740 9.627879 0.693659 29 6 0 0.424142 10.533365 0.153404 30 6 0 -0.604208 11.000372 0.960202 31 6 0 -0.697875 10.542428 2.259062 32 1 0 4.029010 12.289439 4.959967 33 1 0 0.037371 12.824354 3.947020 34 1 0 0.991750 7.853975 5.328303 35 1 0 -2.085137 8.975126 4.125334 36 1 0 -2.727366 7.232223 8.982031 37 1 0 -1.127651 6.672356 10.482491 38 1 0 0.464423 5.577797 11.987984 39 1 0 3.110737 4.872449 8.683989 40 1 0 1.494954 5.956809 7.169191 41 1 0 1.937651 8.464620 2.381722 42 1 0 0.534643 10.864801 -0.868129 43 1 0 -1.328724 11.713614 0.596349 44 1 0 -0.907538 10.831517 5.209497 45 1 0 0.199185 9.921041 6.243318 46 1 0 -0.412162 6.452169 3.721669 47 1 0 -2.178108 6.518184 3.627616 48 1 0 -1.197720 7.387446 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382636 3.401840 5.619254 3.012852 0.000000 6 N 6.202060 4.665376 5.724460 3.113800 1.348681 7 N 7.487708 4.498608 5.767310 4.819140 2.185702 8 N 2.551100 5.225477 7.390691 2.793616 4.523578 9 N 9.328367 12.568287 13.214528 9.002491 10.430035 10 C 7.364448 5.126580 5.781930 4.237994 2.077032 11 C 6.296996 3.287801 5.641619 4.141758 1.342568 12 C 3.966861 2.903771 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752961 3.991135 5.463724 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955925 4.301202 17 C 1.711866 6.243505 9.474285 4.990797 5.951792 18 C 2.538383 6.275039 8.760631 4.097417 5.467157 19 C 8.171580 11.458460 12.308118 7.974154 9.425893 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631981 10.857561 6.108095 7.267061 22 C 6.059614 9.846583 11.669335 6.984825 8.201154 23 C 6.749030 10.107782 11.256516 6.766957 8.246089 24 C 6.283989 9.205514 9.944317 5.592036 7.362108 25 C 4.971900 7.896517 8.988371 4.458806 6.311290 26 C 5.204130 2.363726 3.615442 2.349641 2.869860 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602976 29 C 7.740954 3.611719 2.347437 4.930927 4.929539 30 C 6.833870 2.344126 3.602732 4.781205 4.368305 31 C 5.531248 1.355772 4.055061 3.669369 3.334821 32 H 8.283956 6.171967 6.163858 4.913749 3.115238 33 H 6.208881 2.657521 5.894355 4.682808 2.125880 34 H 4.138698 4.753304 5.717102 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132800 10.547820 6.047822 6.851443 37 H 4.410461 8.649398 11.383072 6.625190 7.512215 38 H 6.753028 10.705034 12.721823 8.011600 9.059319 39 H 7.106788 9.642579 9.787475 5.758530 7.679954 40 H 4.915186 7.283267 7.966887 3.581685 5.776616 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889338 43 H 7.269946 2.557587 4.499282 5.745264 5.020501 44 H 3.696823 2.323812 6.411251 3.345480 2.051439 45 H 3.624999 3.890333 6.706612 2.569224 2.057736 46 H 4.223774 4.805382 5.409629 2.567399 5.213755 47 H 3.538312 4.576944 6.401320 3.903342 5.931480 48 H 4.648428 3.724843 4.678734 3.271871 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850261 6.688092 0.000000 9 N 9.807052 12.012280 7.606813 0.000000 10 C 1.318932 1.355930 6.152135 10.863070 0.000000 11 C 2.201369 1.318663 5.760548 11.720511 2.082952 12 C 2.440317 3.587320 3.289152 9.910045 3.468047 13 C 3.198276 4.419700 2.953873 9.960629 4.224013 14 C 4.643561 5.818264 2.463259 10.008177 5.715086 15 C 5.691011 6.889052 3.133091 10.287461 6.726701 16 C 4.971824 6.463479 1.301537 8.865644 6.189143 17 C 6.463583 8.097481 2.300814 7.744381 7.716069 18 C 5.740945 7.617440 1.376349 6.843735 7.045209 19 C 8.882512 11.095705 6.465057 1.159414 9.992924 20 C 6.220585 8.289062 2.455744 5.377781 7.515914 21 C 7.229136 9.254644 3.729608 4.819514 8.482336 22 C 7.971932 10.079881 4.867802 3.501348 9.181072 23 C 7.830847 10.036745 5.070826 2.586422 9.011801 24 C 6.911004 9.155687 4.228669 3.501567 8.108660 25 C 6.047386 8.245402 2.849237 4.820622 7.316352 26 C 3.621225 4.165703 4.409946 11.310338 4.258510 27 C 4.000628 4.543400 5.167417 11.524356 4.469929 28 C 4.962914 4.962429 6.510107 12.848689 5.124474 29 C 5.550289 5.068307 7.178618 13.908599 5.572723 30 C 5.279976 4.722849 6.658383 13.739970 5.398614 31 C 4.366316 4.258633 5.336317 12.503011 4.761813 32 H 2.094531 2.144697 6.883074 10.891964 1.077440 33 H 3.224363 2.147002 6.088904 12.467751 3.140536 34 H 3.497417 5.417423 1.961284 8.143398 4.744707 35 H 5.063377 5.866715 3.314892 10.914406 6.005884 36 H 7.351169 8.954551 3.340556 7.705689 8.582066 37 H 7.624994 9.511959 4.075904 5.620153 8.858136 38 H 8.841547 10.899579 5.825722 3.483165 10.018529 39 H 7.088689 9.347343 4.861796 3.484090 8.221022 40 H 5.505048 7.690718 2.492031 5.631990 6.768363 41 H 3.954404 4.918967 4.919418 10.749334 4.542443 42 H 6.461646 5.754127 8.247092 14.916451 6.338496 43 H 6.035240 5.191585 7.413516 14.629784 6.057073 44 H 3.283771 3.899714 3.763614 10.633710 4.107086 45 H 2.618479 4.195364 2.695687 8.930848 3.814518 46 H 5.622648 7.074758 2.924635 9.531964 6.711150 47 H 6.651934 7.841406 3.442853 10.486373 7.718215 48 H 5.879848 6.795543 4.132811 11.228167 6.761067 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439277 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866824 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054195 4.644519 4.772230 3.903888 4.682931 18 C 6.703040 4.263520 4.238387 3.656513 4.326015 19 C 10.730339 8.835922 8.881150 8.881423 9.192133 20 C 7.544416 5.242677 5.249810 4.912714 5.438195 21 C 8.531368 6.310003 6.508874 6.131035 6.725130 22 C 9.485459 7.381143 7.567842 7.321311 7.829419 23 C 9.563965 7.548598 7.585016 7.508316 7.869330 24 C 8.698296 6.686726 6.541365 6.558238 6.809072 25 C 7.652503 5.486561 5.287174 5.200073 5.508875 26 C 3.289674 2.527683 1.516853 2.516192 3.004264 27 C 4.022772 3.635859 2.525835 3.555050 3.567979 28 C 4.603277 4.771020 3.793505 4.696190 4.572094 29 C 4.614920 5.106160 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406801 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707946 32 H 3.123155 4.454101 5.118960 6.635837 7.563610 33 H 1.077243 2.824366 3.702419 4.709089 5.898184 34 H 4.704739 2.636486 1.919518 2.479502 3.009348 35 H 4.634408 2.753579 2.157479 1.089607 2.153862 36 H 7.918807 5.584718 5.821974 4.936892 5.688606 37 H 8.707652 6.489551 6.815503 6.306821 7.009120 38 H 10.311796 8.253936 8.534812 8.253650 8.805285 39 H 9.001654 7.130934 6.869963 7.025350 7.144870 40 H 7.109977 4.979812 4.552365 4.566399 4.737605 41 H 4.531354 3.894747 2.722406 3.780365 3.654291 42 H 5.438304 6.153163 5.413616 6.115861 6.037383 43 H 4.437371 5.042177 4.676268 5.095394 5.453641 44 H 2.639223 1.086291 2.183262 2.663866 4.134551 45 H 3.272435 1.087350 2.157230 2.846471 4.213121 46 H 6.183691 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818388 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258216 6.734811 27 C 4.828119 7.187916 6.530280 10.534338 7.363079 28 C 6.071576 8.466911 7.874890 11.877214 8.739279 29 C 6.522923 8.911651 8.507853 12.898832 9.517896 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426408 7.714701 32 H 7.059238 8.501423 7.732765 10.104718 8.038732 33 H 5.474124 7.182612 7.017603 11.440364 8.010748 34 H 2.470340 4.214161 3.203512 7.088258 3.802761 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847959 7.102640 6.268698 9.801419 6.920523 42 H 7.580116 9.971412 9.579861 13.921149 10.586351 43 H 6.474606 8.684665 8.601620 13.555055 9.809000 44 H 3.044607 4.662549 4.599590 9.535377 5.744003 45 H 2.631777 3.929866 3.455212 7.854306 4.314530 46 H 2.745160 4.782388 4.140481 8.473145 5.014410 47 H 2.699092 4.526496 4.395809 9.382251 5.560885 48 H 3.427878 5.713612 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053875 8.999571 7.885034 6.674435 27 C 8.706658 9.618990 9.369389 8.139041 7.046757 28 C 10.083645 11.000474 10.732936 9.484245 8.412849 29 C 10.820407 11.833989 11.694233 10.505097 9.356407 30 C 10.279637 11.387075 11.407664 10.316499 9.085670 31 C 8.923650 10.050476 10.126484 9.084959 7.825985 32 H 8.966061 9.529742 9.243974 8.345841 7.705016 33 H 8.978195 10.028526 10.214698 9.380341 8.252590 34 H 5.149255 6.027634 5.844141 4.703369 3.517862 35 H 6.802474 8.064206 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286433 9.087106 8.705375 7.418608 6.423746 42 H 11.894967 12.899888 12.734367 11.525823 10.396848 43 H 10.990515 12.148163 12.253518 11.212314 9.951649 44 H 6.707970 7.877699 8.206619 7.445471 6.197642 45 H 5.310513 6.356014 6.568110 5.796634 4.630867 46 H 6.362730 7.338470 7.212649 6.061760 4.842051 47 H 6.749217 7.894680 8.044766 7.085179 5.784599 48 H 7.780701 8.868335 8.852766 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138606 5.137610 5.712816 6.259546 6.255120 33 H 3.393939 4.307557 4.737210 4.448567 3.558036 34 H 3.181744 3.591567 4.973221 5.854988 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234994 8.256596 9.528859 9.938521 9.113534 37 H 8.326266 9.154266 10.513624 11.135775 10.472808 38 H 10.034507 10.646451 12.028844 12.830298 12.335245 39 H 8.101016 8.172764 9.469653 10.584641 10.536088 40 H 5.845606 6.097642 7.445849 8.444688 8.270160 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898896 4.197667 5.176234 5.237016 4.263453 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360046 3.611733 4.716624 5.485260 5.324353 47 H 3.995953 4.611067 5.522614 5.912997 5.448144 48 H 2.664146 3.038880 3.795291 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717550 0.000000 33 H 2.932060 4.152755 0.000000 34 H 4.416203 5.388316 5.246279 0.000000 35 H 2.804265 7.004575 4.399250 3.488745 0.000000 36 H 7.763672 9.348853 8.016673 5.250537 5.199776 37 H 9.098733 9.414937 9.050787 5.696819 6.828834 38 H 10.984098 10.351108 10.832916 7.057649 8.936630 39 H 9.377306 8.350047 9.752807 4.963893 8.038059 40 H 7.067232 7.169679 7.724643 2.690970 5.585011 41 H 3.358322 5.064619 5.006846 3.154354 4.414025 42 H 3.376736 6.943119 5.222336 6.904331 5.947167 43 H 2.129381 6.933834 3.785097 6.532442 4.530476 44 H 2.971968 5.153378 2.541280 3.533718 2.451191 45 H 4.130997 4.682292 3.705185 2.395449 3.255570 46 H 4.353283 7.438489 6.391996 2.552901 3.054031 47 H 4.500953 8.579677 6.691649 3.837275 2.508572 48 H 3.199574 7.595245 5.774956 3.652591 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175895 8.844814 10.138264 7.348360 5.422633 42 H 10.993725 12.213779 13.900970 11.566655 9.466208 43 H 9.610345 11.099122 13.062656 11.485655 9.182386 44 H 5.522564 6.719489 8.685145 7.983052 5.777123 45 H 4.826488 5.503184 7.206615 6.318409 4.272165 46 H 5.800006 6.802141 8.358522 6.287364 3.970879 47 H 5.429668 6.936608 8.818335 7.499815 5.133155 48 H 6.718200 8.072401 9.857021 7.990545 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246481 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371504 6.436925 6.187934 4.651637 4.331921 47 H 4.720205 6.816438 6.074746 4.766712 4.906410 48 H 3.315796 5.104008 4.705296 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389090 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498292594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099771536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000015 -0.000013 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2902 2702. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000124 0.000005714 0.000002213 2 9 0.000002940 0.000004244 0.000002023 3 9 -0.000002759 -0.000002433 -0.000001266 4 8 -0.000001044 -0.000001353 -0.000000647 5 7 0.000004397 -0.000001476 0.000000481 6 7 0.000004466 -0.000003730 -0.000001126 7 7 0.000007687 -0.000002997 -0.000000143 8 7 -0.000001428 0.000001231 0.000000359 9 7 -0.000003569 -0.000007504 -0.000003294 10 6 0.000006251 -0.000004429 -0.000001127 11 6 0.000006687 -0.000001212 0.000000148 12 6 0.000003174 0.000000736 0.000000659 13 6 0.000000255 0.000000910 0.000000361 14 6 -0.000001099 0.000003195 0.000001064 15 6 -0.000004071 0.000003341 0.000000776 16 6 -0.000001022 0.000003220 0.000001083 17 6 -0.000000137 0.000004047 0.000001550 18 6 -0.000001166 0.000001683 0.000000565 19 6 -0.000003320 -0.000005883 -0.000002703 20 6 -0.000001657 -0.000000210 -0.000000322 21 6 -0.000000826 -0.000000044 -0.000000105 22 6 -0.000001399 -0.000001857 -0.000000862 23 6 -0.000002680 -0.000003980 -0.000001832 24 6 -0.000003457 -0.000004227 -0.000002099 25 6 -0.000002933 -0.000002363 -0.000001271 26 6 0.000000028 0.000000918 0.000000313 27 6 -0.000001348 -0.000000839 -0.000000423 28 6 -0.000001344 -0.000000701 -0.000000603 29 6 -0.000000109 0.000001021 0.000000440 30 6 0.000001362 0.000002699 0.000001329 31 6 0.000001557 0.000002552 0.000001154 32 1 0.000006549 -0.000006725 -0.000001775 33 1 0.000006844 0.000000898 0.000001148 34 1 -0.000001323 -0.000001201 -0.000000632 35 1 -0.000000099 0.000004769 0.000001826 36 1 0.000000137 0.000004865 0.000001881 37 1 0.000000163 0.000001593 0.000000627 38 1 -0.000000773 -0.000001697 -0.000000784 39 1 -0.000004440 -0.000005873 -0.000002806 40 1 -0.000003532 -0.000002543 -0.000001402 41 1 -0.000002270 -0.000002302 -0.000001129 42 1 -0.000000181 0.000001043 0.000000386 43 1 0.000002423 0.000004168 0.000001893 44 1 0.000004160 0.000002337 0.000001429 45 1 0.000003119 0.000000044 0.000000374 46 1 -0.000005076 0.000001778 0.000000065 47 1 -0.000005009 0.000005063 0.000001349 48 1 -0.000004252 0.000003509 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007687 RMS 0.000002804 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 0.000000057 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.64D-11 DEPred=-2.10D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.22844170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24382 0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85099 -0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93426 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00001 -0.00001 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34735 -0.00000 0.00000 -0.00003 -0.00003 -1.34738 D15 2.79724 -0.00000 0.00000 -0.00003 -0.00003 2.79721 D16 0.75027 -0.00000 0.00000 -0.00003 -0.00003 0.75024 D17 1.70803 -0.00000 0.00000 -0.00003 -0.00003 1.70799 D18 -0.43057 -0.00000 0.00000 -0.00004 -0.00004 -0.43060 D19 -2.47754 -0.00000 0.00000 -0.00004 -0.00004 -2.47757 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00629 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.295911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103221 6.706998 2 9 0 -1.697905 11.030886 3.033308 3 9 0 2.321188 9.169574 -0.074193 4 8 0 1.177295 8.315300 4.492414 5 7 0 1.079629 11.286694 4.980751 6 7 0 2.365461 11.070333 5.325374 7 7 0 2.158507 13.025114 4.211847 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577079 4.015017 12.028552 10 6 0 2.968285 12.140121 4.843981 11 6 0 0.977187 12.448409 4.315610 12 6 0 0.046907 10.313819 5.240871 13 6 0 0.063476 9.133614 4.239533 14 6 0 -1.258146 8.319285 4.395900 15 6 0 -1.262540 7.089611 3.487109 16 6 0 -1.427919 7.895403 5.824343 17 6 0 -2.170523 7.374879 8.072313 18 6 0 -0.877208 7.027843 7.795480 19 6 0 2.820743 4.525153 11.313040 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209387 6.270676 10.078581 22 6 0 0.686354 5.659772 10.934054 23 6 0 1.889813 5.153193 10.432536 24 6 0 2.181385 5.264871 9.070366 25 6 0 1.275716 5.875518 8.223207 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995046 28 6 0 1.317746 9.627875 0.693663 29 6 0 0.424140 10.533345 0.153396 30 6 0 -0.604219 11.000349 0.960184 31 6 0 -0.697886 10.542416 2.259048 32 1 0 4.028989 12.289468 4.960075 33 1 0 0.037392 12.824334 3.946937 34 1 0 0.991750 7.853998 5.328314 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727347 7.232261 8.982047 37 1 0 -1.127608 6.672417 10.482503 38 1 0 0.464462 5.577838 11.987986 39 1 0 3.110702 4.872369 8.683957 40 1 0 1.494921 5.956750 7.169170 41 1 0 1.937662 8.464638 2.381740 42 1 0 0.534641 10.864773 -0.868140 43 1 0 -1.328741 11.713580 0.596322 44 1 0 -0.907561 10.831537 5.209471 45 1 0 0.199143 9.921067 6.243318 46 1 0 -0.412137 6.452175 3.721681 47 1 0 -2.178083 6.518169 3.627624 48 1 0 -1.197703 7.387437 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382608 3.401862 5.619263 3.012838 0.000000 6 N 6.202012 4.665412 5.724523 3.113803 1.348681 7 N 7.487688 4.498646 5.767304 4.819112 2.185703 8 N 2.551100 5.225485 7.390683 2.793616 4.523583 9 N 9.328367 12.568306 13.214506 9.002488 10.430055 10 C 7.364409 5.126623 5.781983 4.237983 2.077032 11 C 6.296987 3.287824 5.641584 4.141726 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991131 5.463719 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301197 17 C 1.711866 6.243504 9.474279 4.990787 5.951768 18 C 2.538383 6.275045 8.760622 4.097410 5.467149 19 C 8.171579 11.458478 12.308098 7.974151 9.425911 20 C 3.975438 7.546971 9.488400 4.770951 6.242647 21 C 4.688189 8.631985 10.857543 6.108080 7.267040 22 C 6.059615 9.846591 11.669314 6.984811 8.201143 23 C 6.749029 10.107798 11.256498 6.766954 8.246102 24 C 6.283988 9.205536 9.944305 5.592044 7.362144 25 C 4.971898 7.896537 8.988362 4.458816 6.311323 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602989 29 C 7.740950 3.611719 2.347437 4.930927 4.929559 30 C 6.833865 2.344125 3.602732 4.781205 4.368328 31 C 5.531241 1.355772 4.055061 3.669369 3.334842 32 H 8.283909 6.172016 6.163941 4.913744 3.115238 33 H 6.208890 2.657523 5.894275 4.682767 2.125880 34 H 4.138688 4.753306 5.717099 0.972602 3.451366 35 H 2.844897 2.359798 6.090116 3.348670 4.011346 36 H 2.442361 7.132798 10.547814 6.047810 6.851414 37 H 4.410464 8.649393 11.383050 6.625165 7.512172 38 H 6.753030 10.705038 12.721799 8.011582 9.059295 39 H 7.106786 9.642607 9.787466 5.758548 7.680010 40 H 4.915182 7.283293 7.966885 3.581713 5.776673 41 H 6.501268 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498127 2.587625 5.970624 5.889359 43 H 7.269941 2.557587 4.499282 5.745263 5.020527 44 H 3.696812 2.323805 6.411244 3.345481 2.051440 45 H 3.624953 3.890328 6.706620 2.569228 2.057734 46 H 4.223791 4.805378 5.409619 2.567402 5.213750 47 H 3.538338 4.576942 6.401315 3.903345 5.931481 48 H 4.648443 3.724837 4.678730 3.271877 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850250 6.688093 0.000000 9 N 9.807043 12.012289 7.606811 0.000000 10 C 1.318932 1.355930 6.152126 10.863057 0.000000 11 C 2.201369 1.318663 5.760558 11.720539 2.082952 12 C 2.440317 3.587320 3.289169 9.910078 3.468047 13 C 3.198290 4.419693 2.953877 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008172 5.715092 15 C 5.691024 6.889049 3.133078 10.287434 6.726710 16 C 4.971808 6.463477 1.301537 8.865643 6.189131 17 C 6.463529 8.097460 2.300814 7.744381 7.716023 18 C 5.740910 7.617431 1.376349 6.843734 7.045179 19 C 8.882500 11.095713 6.465055 1.159414 9.992909 20 C 6.220556 8.289057 2.455743 5.377780 7.515886 21 C 7.229075 9.254616 3.729607 4.819514 8.482277 22 C 7.971879 10.079860 4.867800 3.501348 9.181020 23 C 7.830830 10.036748 5.070825 2.586422 9.011782 24 C 6.911022 9.155714 4.228668 3.501566 8.108674 25 C 6.047403 8.245426 2.849237 4.820621 7.316366 26 C 3.621268 4.165707 4.409947 11.310339 4.258545 27 C 4.000680 4.543391 5.167414 11.524346 4.469967 28 C 4.962977 4.962432 6.510102 12.848676 5.124530 29 C 5.550355 5.068329 7.178615 13.908593 5.572790 30 C 5.280036 4.722885 6.658384 13.739974 5.398680 31 C 4.366365 4.258661 5.336320 12.503019 4.761864 32 H 2.094531 2.144697 6.883057 10.891930 1.077440 33 H 3.224362 2.147002 6.088922 12.467797 3.140536 34 H 3.497413 5.417404 1.961282 8.143396 4.744694 35 H 5.063387 5.866729 3.314893 10.914407 6.005898 36 H 7.351105 8.954526 3.340556 7.705690 8.582010 37 H 7.624905 9.511911 4.075901 5.620154 8.858050 38 H 8.841476 10.899544 5.825720 3.483166 10.018458 39 H 7.088739 9.347390 4.861795 3.484089 8.221065 40 H 5.505102 7.690766 2.492031 5.631990 6.768410 41 H 3.954445 4.918943 4.919412 10.749317 4.542465 42 H 6.461716 5.754153 8.247089 14.916443 6.338569 43 H 6.035299 5.191632 7.413519 14.629793 6.057143 44 H 3.283768 3.899719 3.763645 10.633758 4.107086 45 H 2.618466 4.195366 2.695703 8.930891 3.814510 46 H 5.622656 7.074744 2.924619 9.531930 6.711150 47 H 6.651942 7.841407 3.442836 10.486337 7.718223 48 H 5.879874 6.795545 4.132801 11.228140 6.761089 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054191 4.644506 4.772223 3.903889 4.682938 18 C 6.703045 4.263526 4.238386 3.656512 4.326009 19 C 10.730365 8.835953 8.881156 8.881419 9.192108 20 C 7.544428 5.242692 5.249812 4.912711 5.438182 21 C 8.531365 6.310002 6.508867 6.131032 6.725123 22 C 9.485462 7.381150 7.567838 7.321307 7.829407 23 C 9.563988 7.548626 7.585021 7.508312 7.869307 24 C 8.698334 6.686770 6.541380 6.558234 6.809041 25 C 7.652538 5.486603 5.287190 5.200070 5.508846 26 C 3.289655 2.527684 1.516853 2.516191 3.004262 27 C 4.022739 3.635860 2.525835 3.555049 3.567976 28 C 4.603248 4.771022 3.793505 4.696189 4.572089 29 C 4.614905 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384013 3.832055 4.406798 4.702404 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118973 6.635845 7.563624 33 H 1.077243 2.824365 3.702391 4.709082 5.898161 34 H 4.704721 2.636493 1.919519 2.479500 3.009343 35 H 4.634416 2.753577 2.157479 1.089607 2.153863 36 H 7.918801 5.584701 5.821965 4.936893 5.688616 37 H 8.707630 6.489530 6.815486 6.306818 7.009122 38 H 10.311790 8.253934 8.534803 8.253646 8.805277 39 H 9.001707 7.130993 6.869985 7.025346 7.144833 40 H 7.110028 4.979873 4.552392 4.566396 4.737567 41 H 4.531313 3.894747 2.722406 3.780365 3.654289 42 H 5.438291 6.153166 5.413616 6.115858 6.037376 43 H 4.437384 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663873 4.134555 45 H 3.272441 1.087349 2.157229 2.846462 4.213115 46 H 6.183671 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818375 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828117 7.187909 6.530274 10.534329 7.363072 28 C 6.071574 8.466906 7.874884 11.877203 8.739271 29 C 6.522921 8.911647 8.507849 12.898827 9.517892 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782035 6.560218 11.426416 7.714704 32 H 7.059222 8.501363 7.732722 10.104683 8.038688 33 H 5.474134 7.182631 7.017626 11.440407 8.010778 34 H 2.470335 4.214150 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847956 7.102632 6.268688 9.801403 6.920511 42 H 7.580114 9.971408 9.579857 13.921142 10.586346 43 H 6.474605 8.684663 8.601621 13.555064 9.809003 44 H 3.044622 4.662555 4.599614 9.535423 5.744036 45 H 2.631764 3.929837 3.455211 7.854347 4.314548 46 H 2.745160 4.782395 4.140474 8.473114 5.014393 47 H 2.699091 4.526507 4.395801 9.382217 5.560867 48 H 3.427878 5.713618 5.374971 10.150542 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999572 7.885042 6.674444 27 C 8.706643 9.618975 9.369381 8.139040 7.046757 28 C 10.083630 11.000459 10.732926 9.484241 8.412846 29 C 10.820397 11.833979 11.694228 10.505098 9.356409 30 C 10.279633 11.387072 11.407668 10.316508 9.085678 31 C 8.923647 10.050475 10.126491 9.084972 7.825997 32 H 8.965980 9.529665 9.243935 8.345843 7.705017 33 H 8.978217 10.028554 10.214737 9.380389 8.252634 34 H 5.149240 6.027621 5.844138 4.703378 3.517872 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286413 9.087086 8.705359 7.418600 6.423741 42 H 11.894957 12.899878 12.734360 11.525822 10.396848 43 H 10.990513 12.148165 12.253525 11.212325 9.951660 44 H 6.707990 7.877726 8.206662 7.445526 6.197695 45 H 5.310508 6.356022 6.568146 5.796692 4.630922 46 H 6.362721 7.338454 7.212621 6.061722 4.842015 47 H 6.749212 7.894667 8.044735 7.085136 5.784558 48 H 7.780694 8.868323 8.852744 7.736727 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138651 5.137667 5.712897 6.259638 6.255203 33 H 3.393888 4.307488 4.737135 4.448500 3.557988 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256589 9.528854 9.938517 9.113531 37 H 8.326251 9.154246 10.513605 11.135760 10.472798 38 H 10.034496 10.646432 12.028825 12.830285 12.335239 39 H 8.101031 8.172769 9.469653 10.584647 10.536102 40 H 5.845624 6.097651 7.445854 8.444695 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237007 4.263444 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360041 3.611726 4.716615 5.485250 5.324344 47 H 3.995951 4.611065 5.522610 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214908 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717611 0.000000 33 H 2.932021 4.152755 0.000000 34 H 4.416203 5.388303 5.246259 0.000000 35 H 2.804265 7.004591 4.399254 3.488744 0.000000 36 H 7.763669 9.348780 8.016695 5.250525 5.199778 37 H 9.098723 9.414827 9.050797 5.696796 6.828834 38 H 10.984094 10.351008 10.832939 7.057633 8.936631 39 H 9.377325 8.350084 9.752863 4.963911 8.038060 40 H 7.067251 7.169722 7.724693 2.691000 5.585011 41 H 3.358322 5.064660 5.006776 3.154351 4.414025 42 H 3.376736 6.943220 5.222270 6.904329 5.947166 43 H 2.129381 6.933921 3.785065 6.532442 4.530475 44 H 2.971960 5.153377 2.541293 3.533730 2.451194 45 H 4.130997 4.682281 3.705197 2.395461 3.255557 46 H 4.353277 7.438494 6.391965 2.552895 3.054031 47 H 4.500950 8.579689 6.691637 3.837268 2.508573 48 H 3.199568 7.595277 5.774923 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844790 10.138240 7.348358 5.422638 42 H 10.993721 12.213764 13.900957 11.566657 9.466213 43 H 9.610343 11.099115 13.062654 11.485672 9.182401 44 H 5.522566 6.719491 8.685164 7.983118 5.777187 45 H 4.826454 5.503152 7.206612 6.318484 4.272242 46 H 5.800016 6.802141 8.358510 6.287317 3.970830 47 H 5.429683 6.936617 8.818329 7.499761 5.133098 48 H 6.718208 8.072402 9.857012 7.990509 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246472 4.715563 0.000000 45 H 4.478327 7.181641 6.118504 1.767085 0.000000 46 H 3.371498 6.436915 6.187925 4.651642 4.331919 47 H 4.720204 6.816431 6.074740 4.766718 4.906401 48 H 3.315799 5.104000 4.705286 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495323084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096802133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000016 0.000014 -0.000014 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000102 0.000005694 0.000002218 2 9 0.000002867 0.000004362 0.000002000 3 9 -0.000002748 -0.000002429 -0.000001286 4 8 -0.000001113 -0.000001328 -0.000000648 5 7 0.000005149 -0.000001045 -0.000000328 6 7 0.000004766 -0.000003724 -0.000000619 7 7 0.000007153 -0.000003192 -0.000000446 8 7 -0.000001503 0.000001310 0.000000265 9 7 -0.000003724 -0.000007431 -0.000003360 10 6 0.000006242 -0.000005041 -0.000001006 11 6 0.000006174 -0.000000638 0.000000710 12 6 0.000003124 0.000000415 0.000000553 13 6 0.000000264 0.000000642 0.000000293 14 6 -0.000001180 0.000003169 0.000001121 15 6 -0.000004047 0.000003450 0.000000864 16 6 -0.000000776 0.000003129 0.000001151 17 6 -0.000000380 0.000004039 0.000001507 18 6 -0.000001028 0.000001751 0.000000501 19 6 -0.000003104 -0.000005934 -0.000002643 20 6 -0.000001605 -0.000000267 -0.000000260 21 6 -0.000000908 -0.000000018 -0.000000128 22 6 -0.000001370 -0.000001901 -0.000000930 23 6 -0.000002683 -0.000004000 -0.000001901 24 6 -0.000003437 -0.000004222 -0.000001997 25 6 -0.000002910 -0.000002359 -0.000001261 26 6 0.000000282 0.000000801 0.000000380 27 6 -0.000001206 -0.000000883 -0.000000549 28 6 -0.000001384 -0.000000796 -0.000000290 29 6 -0.000000036 0.000001032 0.000000327 30 6 0.000001370 0.000002791 0.000001125 31 6 0.000001335 0.000002697 0.000001233 32 1 0.000006663 -0.000006707 -0.000001810 33 1 0.000006901 0.000000877 0.000001210 34 1 -0.000001337 -0.000001170 -0.000000605 35 1 -0.000000140 0.000004775 0.000001832 36 1 0.000000117 0.000004875 0.000001912 37 1 0.000000163 0.000001559 0.000000630 38 1 -0.000000798 -0.000001712 -0.000000723 39 1 -0.000004456 -0.000005837 -0.000002798 40 1 -0.000003516 -0.000002514 -0.000001407 41 1 -0.000002345 -0.000002241 -0.000001189 42 1 -0.000000200 0.000001059 0.000000378 43 1 0.000002425 0.000004165 0.000001913 44 1 0.000004014 0.000002366 0.000001378 45 1 0.000003167 0.000000109 0.000000449 46 1 -0.000005065 0.000001763 0.000000071 47 1 -0.000005021 0.000005047 0.000001337 48 1 -0.000004257 0.000003510 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007431 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000060 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.64D-12 DEPred=-2.30D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.55379866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -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 0.000212 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.433530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103191 6.706985 2 9 0 -1.697885 11.030902 3.033331 3 9 0 2.321175 9.169576 -0.074205 4 8 0 1.177292 8.315270 4.492398 5 7 0 1.079646 11.286678 4.980742 6 7 0 2.365493 11.070301 5.325303 7 7 0 2.158496 13.025117 4.211843 8 7 0 -0.480523 7.326304 6.511777 9 7 0 3.577080 4.015061 12.028581 10 6 0 2.968299 12.140101 4.843914 11 6 0 0.977178 12.448415 4.315644 12 6 0 0.046932 10.313798 5.240877 13 6 0 0.063482 9.133600 4.239531 14 6 0 -1.258148 8.319284 4.395899 15 6 0 -1.262558 7.089615 3.487102 16 6 0 -1.427921 7.895396 5.824340 17 6 0 -2.170537 7.374850 8.072302 18 6 0 -0.877215 7.027832 7.795477 19 6 0 2.820744 4.525187 11.313063 20 6 0 0.069090 6.385299 8.712484 21 6 0 -0.209412 6.270647 10.078577 22 6 0 0.686330 5.659754 10.934057 23 6 0 1.889811 5.153214 10.432552 24 6 0 2.181403 5.264920 9.070388 25 6 0 1.275732 5.875555 8.223223 26 6 0 0.192786 9.629637 2.811921 27 6 0 1.221348 9.171545 1.995038 28 6 0 1.317740 9.627880 0.693659 29 6 0 0.424143 10.533366 0.153405 30 6 0 -0.604207 11.000373 0.960202 31 6 0 -0.697874 10.542429 2.259063 32 1 0 4.029010 12.289439 4.959962 33 1 0 0.037369 12.824355 3.947025 34 1 0 0.991751 7.853974 5.328302 35 1 0 -2.085136 8.975125 4.125334 36 1 0 -2.727366 7.232223 8.982031 37 1 0 -1.127651 6.672357 10.482491 38 1 0 0.464423 5.577799 11.987984 39 1 0 3.110736 4.872448 8.683989 40 1 0 1.494954 5.956807 7.169191 41 1 0 1.937651 8.464620 2.381722 42 1 0 0.534643 10.864803 -0.868128 43 1 0 -1.328724 11.713616 0.596350 44 1 0 -0.907538 10.831516 5.209498 45 1 0 0.199186 9.921040 6.243318 46 1 0 -0.412162 6.452168 3.721669 47 1 0 -2.178108 6.518183 3.627615 48 1 0 -1.197720 7.387445 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784577 0.000000 5 N 5.382636 3.401839 5.619253 3.012852 0.000000 6 N 6.202061 4.665374 5.724457 3.113799 1.348681 7 N 7.487707 4.498606 5.767311 4.819142 2.185702 8 N 2.551100 5.225476 7.390691 2.793616 4.523578 9 N 9.328367 12.568286 13.214529 9.002491 10.430035 10 C 7.364449 5.126578 5.781927 4.237995 2.077032 11 C 6.296995 3.287800 5.641621 4.141760 1.342568 12 C 3.966861 2.903770 5.893346 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752961 3.991135 5.463725 2.909591 5.033112 16 C 1.731160 4.206425 7.104371 2.955926 4.301202 17 C 1.711866 6.243504 9.474286 4.990797 5.951792 18 C 2.538383 6.275038 8.760631 4.097417 5.467157 19 C 8.171579 11.458459 12.308119 7.974154 9.425893 20 C 3.975438 7.546960 9.488413 4.770956 6.242646 21 C 4.688188 8.631979 10.857562 6.108095 7.267060 22 C 6.059614 9.846582 11.669336 6.984825 8.201154 23 C 6.749030 10.107781 11.256517 6.766957 8.246088 24 C 6.283989 9.205513 9.944318 5.592036 7.362108 25 C 4.971900 7.896517 8.988372 4.458806 6.311290 26 C 5.204129 2.363726 3.615442 2.349642 2.869859 27 C 6.352224 3.613472 2.343372 2.640446 3.661734 28 C 7.503067 4.066513 1.344076 4.021578 4.602975 29 C 7.740954 3.611719 2.347437 4.930927 4.929538 30 C 6.833869 2.344126 3.602732 4.781205 4.368303 31 C 5.531248 1.355772 4.055061 3.669369 3.334820 32 H 8.283957 6.171964 6.163854 4.913749 3.115238 33 H 6.208879 2.657521 5.894360 4.682810 2.125880 34 H 4.138699 4.753304 5.717103 0.972602 3.451373 35 H 2.844896 2.359799 6.090116 3.348669 4.011340 36 H 2.442361 7.132799 10.547820 6.047822 6.851442 37 H 4.410461 8.649396 11.383072 6.625189 7.512214 38 H 6.753028 10.705032 12.721824 8.011600 9.059318 39 H 7.106788 9.642579 9.787476 5.758530 7.679955 40 H 4.915186 7.283268 7.966888 3.581686 5.776617 41 H 6.501272 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970625 5.889337 43 H 7.269945 2.557587 4.499282 5.745264 5.020499 44 H 3.696821 2.323813 6.411252 3.345480 2.051439 45 H 3.625000 3.890333 6.706612 2.569223 2.057736 46 H 4.223773 4.805382 5.409630 2.567399 5.213756 47 H 3.538312 4.576944 6.401321 3.903342 5.931480 48 H 4.648428 3.724843 4.678734 3.271870 5.180247 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850262 6.688093 0.000000 9 N 9.807054 12.012281 7.606813 0.000000 10 C 1.318932 1.355930 6.152136 10.863072 0.000000 11 C 2.201369 1.318663 5.760548 11.720510 2.082952 12 C 2.440317 3.587320 3.289151 9.910044 3.468047 13 C 3.198275 4.419700 2.953873 9.960629 4.224013 14 C 4.643560 5.818264 2.463259 10.008177 5.715086 15 C 5.691010 6.889052 3.133091 10.287461 6.726700 16 C 4.971825 6.463479 1.301537 8.865644 6.189144 17 C 6.463585 8.097480 2.300814 7.744381 7.716070 18 C 5.740946 7.617440 1.376349 6.843735 7.045210 19 C 8.882513 11.095706 6.465057 1.159414 9.992926 20 C 6.220587 8.289063 2.455744 5.377781 7.515916 21 C 7.229138 9.254643 3.729608 4.819514 8.482337 22 C 7.971934 10.079880 4.867802 3.501348 9.181074 23 C 7.830848 10.036745 5.070826 2.586422 9.011803 24 C 6.911006 9.155689 4.228669 3.501567 8.108662 25 C 6.047389 8.245403 2.849237 4.820622 7.316355 26 C 3.621223 4.165703 4.409946 11.310338 4.258509 27 C 4.000625 4.543400 5.167418 11.524357 4.469927 28 C 4.962911 4.962429 6.510107 12.848689 5.124471 29 C 5.550285 5.068306 7.178618 13.908599 5.572719 30 C 5.279972 4.722847 6.658383 13.739970 5.398610 31 C 4.366313 4.258632 5.336317 12.503010 4.761810 32 H 2.094531 2.144697 6.883075 10.891967 1.077440 33 H 3.224363 2.147002 6.088903 12.467750 3.140536 34 H 3.497418 5.417425 1.961284 8.143398 4.744708 35 H 5.063377 5.866714 3.314892 10.914406 6.005883 36 H 7.351171 8.954550 3.340556 7.705689 8.582068 37 H 7.624995 9.511957 4.075904 5.620153 8.858136 38 H 8.841548 10.899577 5.825722 3.483165 10.018530 39 H 7.088692 9.347345 4.861796 3.484090 8.221025 40 H 5.505050 7.690721 2.492031 5.631990 6.768366 41 H 3.954401 4.918968 4.919419 10.749335 4.542442 42 H 6.461642 5.754126 8.247092 14.916451 6.338492 43 H 6.035236 5.191582 7.413516 14.629784 6.057069 44 H 3.283772 3.899714 3.763613 10.633708 4.107086 45 H 2.618480 4.195364 2.695687 8.930847 3.814518 46 H 5.622647 7.074759 2.924635 9.531965 6.711150 47 H 6.651934 7.841406 3.442854 10.486374 7.718215 48 H 5.879846 6.795543 4.132811 11.228167 6.761066 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439278 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866825 3.896903 2.549982 1.529058 0.000000 16 C 5.365692 2.892108 2.503808 1.499649 2.477763 17 C 7.054194 4.644518 4.772230 3.903888 4.682931 18 C 6.703039 4.263520 4.238387 3.656513 4.326015 19 C 10.730338 8.835920 8.881150 8.881423 9.192133 20 C 7.544415 5.242676 5.249810 4.912714 5.438195 21 C 8.531367 6.310002 6.508874 6.131035 6.725130 22 C 9.485457 7.381141 7.567842 7.321311 7.829419 23 C 9.563965 7.548597 7.585016 7.508316 7.869330 24 C 8.698296 6.686725 6.541365 6.558238 6.809072 25 C 7.652503 5.486560 5.287174 5.200073 5.508875 26 C 3.289676 2.527683 1.516853 2.516192 3.004265 27 C 4.022774 3.635859 2.525835 3.555051 3.567980 28 C 4.603279 4.771020 3.793505 4.696191 4.572095 29 C 4.614921 5.106160 4.334264 5.072575 5.081133 30 C 3.982034 4.384010 3.832055 4.406801 4.702411 31 C 3.266207 3.081919 2.546903 3.134063 3.707947 32 H 3.123155 4.454101 5.118960 6.635837 7.563609 33 H 1.077243 2.824366 3.702420 4.709089 5.898185 34 H 4.704740 2.636486 1.919518 2.479502 3.009348 35 H 4.634407 2.753579 2.157479 1.089607 2.153862 36 H 7.918805 5.584717 5.821974 4.936892 5.688606 37 H 8.707649 6.489549 6.815502 6.306821 7.009121 38 H 10.311794 8.253935 8.534811 8.253650 8.805286 39 H 9.001655 7.130933 6.869963 7.025350 7.144871 40 H 7.109978 4.979812 4.552365 4.566400 4.737605 41 H 4.531356 3.894746 2.722406 3.780366 3.654291 42 H 5.438305 6.153163 5.413616 6.115861 6.037384 43 H 4.437370 5.042177 4.676268 5.095394 5.453641 44 H 2.639222 1.086291 2.183262 2.663865 4.134550 45 H 3.272435 1.087350 2.157230 2.846472 4.213121 46 H 6.183693 4.175039 2.772093 2.157870 1.088363 47 H 6.752545 4.686161 3.498510 2.163458 1.088352 48 H 5.818389 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964675 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521182 4.938356 3.753451 2.446539 2.417687 25 C 4.140548 3.761307 2.479091 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828119 7.187916 6.530281 10.534339 7.363080 28 C 6.071577 8.466911 7.874890 11.877215 8.739280 29 C 6.522924 8.911651 8.507853 12.898832 9.517897 30 C 5.829170 8.135095 7.910537 12.682273 9.047105 31 C 4.500106 6.782038 6.560216 11.426408 7.714701 32 H 7.059239 8.501425 7.732767 10.104722 8.038734 33 H 5.474123 7.182609 7.017601 11.440362 8.010746 34 H 2.470340 4.214161 3.203513 7.088258 3.802762 35 H 2.117633 4.259898 4.326774 9.774101 5.691207 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825386 2.718477 2.721970 4.570559 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580276 2.144399 41 H 4.847959 7.102641 6.268698 9.801420 6.920524 42 H 7.580117 9.971412 9.579861 13.921149 10.586351 43 H 6.474606 8.684664 8.601619 13.555055 9.808999 44 H 3.044606 4.662548 4.599588 9.535374 5.744001 45 H 2.631777 3.929867 3.455211 7.854304 4.314529 46 H 2.745160 4.782388 4.140481 8.473146 5.014411 47 H 2.699092 4.526496 4.395809 9.382252 5.560886 48 H 3.427878 5.713612 5.374976 10.150567 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053875 8.999571 7.885034 6.674436 27 C 8.706658 9.618990 9.369390 8.139042 7.046758 28 C 10.083645 11.000475 10.732937 9.484246 8.412850 29 C 10.820407 11.833989 11.694233 10.505098 9.356408 30 C 10.279637 11.387075 11.407664 10.316499 9.085670 31 C 8.923650 10.050475 10.126484 9.084960 7.825985 32 H 8.966064 9.529745 9.243977 8.345845 7.705019 33 H 8.978192 10.028523 10.214696 9.380341 8.252590 34 H 5.149255 6.027634 5.844141 4.703369 3.517862 35 H 6.802474 8.064206 8.377840 7.511494 6.139664 36 H 2.909834 4.235137 5.267315 5.289054 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286434 9.087107 8.705376 7.418609 6.423747 42 H 11.894967 12.899888 12.734367 11.525824 10.396849 43 H 10.990514 12.148163 12.253518 11.212314 9.951650 44 H 6.707968 7.877696 8.206617 7.445469 6.197641 45 H 5.310511 6.356012 6.568108 5.796633 4.630866 46 H 6.362731 7.338470 7.212650 6.061760 4.842051 47 H 6.749218 7.894681 8.044767 7.085180 5.784600 48 H 7.780701 8.868335 8.852766 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138603 5.137607 5.712812 6.259541 6.255116 33 H 3.393942 4.307561 4.737214 4.448570 3.558039 34 H 3.181744 3.591568 4.973221 5.854988 5.614909 35 H 2.709681 3.938220 4.876684 4.949830 4.038915 36 H 7.234994 8.256596 9.528860 9.938521 9.113533 37 H 8.326266 9.154266 10.513623 11.135774 10.472807 38 H 10.034506 10.646451 12.028844 12.830297 12.335244 39 H 8.101017 8.172766 9.469654 10.584642 10.536088 40 H 5.845607 6.097643 7.445850 8.444689 8.270161 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898897 4.197667 5.176234 5.237017 4.263454 45 H 3.443755 4.433333 5.668847 6.124753 5.451763 46 H 3.360047 3.611734 4.716625 5.485261 5.324354 47 H 3.995953 4.611067 5.522614 5.912998 5.448145 48 H 2.664146 3.038880 3.795292 4.214916 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717546 0.000000 33 H 2.932062 4.152755 0.000000 34 H 4.416203 5.388317 5.246281 0.000000 35 H 2.804265 7.004575 4.399249 3.488746 0.000000 36 H 7.763672 9.348855 8.016670 5.250537 5.199776 37 H 9.098732 9.414939 9.050782 5.696819 6.828833 38 H 10.984097 10.351110 10.832912 7.057649 8.936629 39 H 9.377307 8.350052 9.752808 4.963893 8.038059 40 H 7.067232 7.169683 7.724644 2.690971 5.585011 41 H 3.358322 5.064617 5.006849 3.154355 4.414025 42 H 3.376736 6.943114 5.222339 6.904331 5.947167 43 H 2.129381 6.933829 3.785099 6.532442 4.530476 44 H 2.971969 5.153379 2.541279 3.533718 2.451191 45 H 4.130997 4.682293 3.705184 2.395448 3.255571 46 H 4.353284 7.438489 6.391998 2.552901 3.054031 47 H 4.500953 8.579677 6.691649 3.837275 2.508571 48 H 3.199575 7.595244 5.774958 3.652591 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686191 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175896 8.844814 10.138265 7.348361 5.422635 42 H 10.993724 12.213778 13.900970 11.566656 9.466209 43 H 9.610345 11.099121 13.062654 11.485656 9.182387 44 H 5.522562 6.719486 8.685142 7.983051 5.777122 45 H 4.826489 5.503182 7.206613 6.318408 4.272164 46 H 5.800006 6.802141 8.358522 6.287365 3.970879 47 H 5.429668 6.936609 8.818336 7.499816 5.133155 48 H 6.718200 8.072401 9.857021 7.990545 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657640 6.246482 4.715573 0.000000 45 H 4.478320 7.181636 6.118504 1.767085 0.000000 46 H 3.371505 6.436927 6.187935 4.651636 4.331921 47 H 4.720206 6.816438 6.074746 4.766711 4.906410 48 H 3.315796 5.104009 4.705297 4.427657 4.776974 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389091 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498640181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6100119113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000018 -0.000014 0.000014 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3379 1021. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000124 0.000005714 0.000002218 2 9 0.000002935 0.000004240 0.000002030 3 9 -0.000002768 -0.000002430 -0.000001257 4 8 -0.000001034 -0.000001356 -0.000000653 5 7 0.000004371 -0.000001511 0.000000515 6 7 0.000004449 -0.000003715 -0.000001137 7 7 0.000007728 -0.000002987 -0.000000136 8 7 -0.000001418 0.000001235 0.000000356 9 7 -0.000003561 -0.000007508 -0.000003289 10 6 0.000006244 -0.000004407 -0.000001138 11 6 0.000006706 -0.000001234 0.000000131 12 6 0.000003183 0.000000753 0.000000663 13 6 0.000000237 0.000000907 0.000000375 14 6 -0.000001091 0.000003198 0.000001058 15 6 -0.000004072 0.000003338 0.000000770 16 6 -0.000001024 0.000003224 0.000001084 17 6 -0.000000138 0.000004052 0.000001556 18 6 -0.000001172 0.000001678 0.000000559 19 6 -0.000003338 -0.000005873 -0.000002715 20 6 -0.000001655 -0.000000213 -0.000000324 21 6 -0.000000828 -0.000000044 -0.000000101 22 6 -0.000001394 -0.000001861 -0.000000858 23 6 -0.000002671 -0.000003985 -0.000001828 24 6 -0.000003456 -0.000004227 -0.000002093 25 6 -0.000002934 -0.000002361 -0.000001272 26 6 0.000000027 0.000000907 0.000000324 27 6 -0.000001343 -0.000000840 -0.000000431 28 6 -0.000001340 -0.000000695 -0.000000627 29 6 -0.000000109 0.000001014 0.000000452 30 6 0.000001364 0.000002699 0.000001324 31 6 0.000001556 0.000002561 0.000001144 32 1 0.000006541 -0.000006727 -0.000001774 33 1 0.000006834 0.000000904 0.000001142 34 1 -0.000001329 -0.000001200 -0.000000634 35 1 -0.000000095 0.000004770 0.000001825 36 1 0.000000137 0.000004864 0.000001879 37 1 0.000000163 0.000001592 0.000000626 38 1 -0.000000773 -0.000001697 -0.000000787 39 1 -0.000004441 -0.000005872 -0.000002805 40 1 -0.000003534 -0.000002543 -0.000001403 41 1 -0.000002267 -0.000002306 -0.000001124 42 1 -0.000000180 0.000001042 0.000000389 43 1 0.000002424 0.000004167 0.000001893 44 1 0.000004163 0.000002340 0.000001432 45 1 0.000003116 0.000000039 0.000000370 46 1 -0.000005074 0.000001778 0.000000065 47 1 -0.000005009 0.000005065 0.000001350 48 1 -0.000004252 0.000003510 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007728 RMS 0.000002805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000062 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 2.96D-11 DEPred=-2.43D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-6.00715089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 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0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000038 0.000004 NO Predicted change in Energy=-2.674854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103222 6.706999 2 9 0 -1.697906 11.030886 3.033306 3 9 0 2.321189 9.169573 -0.074192 4 8 0 1.177294 8.315302 4.492415 5 7 0 1.079628 11.286695 4.980751 6 7 0 2.365459 11.070335 5.325379 7 7 0 2.158509 13.025113 4.211846 8 7 0 -0.480522 7.326303 6.511775 9 7 0 3.577080 4.015014 12.028550 10 6 0 2.968284 12.140122 4.843985 11 6 0 0.977188 12.448409 4.315607 12 6 0 0.046906 10.313821 5.240871 13 6 0 0.063476 9.133615 4.239533 14 6 0 -1.258146 8.319285 4.395901 15 6 0 -1.262539 7.089611 3.487110 16 6 0 -1.427919 7.895404 5.824343 17 6 0 -2.170523 7.374880 8.072314 18 6 0 -0.877208 7.027844 7.795480 19 6 0 2.820744 4.525151 11.313039 20 6 0 0.069096 6.385301 8.712481 21 6 0 -0.209386 6.270676 10.078580 22 6 0 0.686354 5.659771 10.934053 23 6 0 1.889813 5.153192 10.432535 24 6 0 2.181384 5.264870 9.070365 25 6 0 1.275716 5.875518 8.223206 26 6 0 0.192782 9.629640 2.811920 27 6 0 1.221353 9.171552 1.995046 28 6 0 1.317746 9.627874 0.693663 29 6 0 0.424140 10.533344 0.153395 30 6 0 -0.604219 11.000347 0.960183 31 6 0 -0.697887 10.542416 2.259048 32 1 0 4.028989 12.289469 4.960082 33 1 0 0.037395 12.824332 3.946931 34 1 0 0.991750 7.854000 5.328315 35 1 0 -2.085140 8.975117 4.125328 36 1 0 -2.727347 7.232262 8.982048 37 1 0 -1.127607 6.672417 10.482504 38 1 0 0.464463 5.577837 11.987986 39 1 0 3.110701 4.872368 8.683956 40 1 0 1.494921 5.956750 7.169169 41 1 0 1.937662 8.464639 2.381741 42 1 0 0.534641 10.864771 -0.868141 43 1 0 -1.328742 11.713578 0.596320 44 1 0 -0.907563 10.831539 5.209469 45 1 0 0.199140 9.921069 6.243318 46 1 0 -0.412136 6.452176 3.721682 47 1 0 -2.178082 6.518169 3.627625 48 1 0 -1.197702 7.387437 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382607 3.401864 5.619264 3.012837 0.000000 6 N 6.202010 4.665414 5.724528 3.113803 1.348681 7 N 7.487688 4.498648 5.767303 4.819110 2.185703 8 N 2.551100 5.225486 7.390683 2.793616 4.523583 9 N 9.328367 12.568307 13.214504 9.002488 10.430056 10 C 7.364407 5.126626 5.781986 4.237982 2.077032 11 C 6.296987 3.287826 5.641581 4.141724 1.342568 12 C 3.966835 2.903772 5.893349 2.414962 1.442450 13 C 3.993447 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789331 2.437355 3.822664 15 C 3.752978 3.991131 5.463718 2.909595 5.033113 16 C 1.731159 4.206427 7.104367 2.955924 4.301197 17 C 1.711866 6.243504 9.474279 4.990787 5.951768 18 C 2.538383 6.275045 8.760621 4.097410 5.467149 19 C 8.171579 11.458479 12.308096 7.974151 9.425912 20 C 3.975438 7.546972 9.488399 4.770951 6.242648 21 C 4.688189 8.631986 10.857542 6.108079 7.267040 22 C 6.059616 9.846592 11.669313 6.984810 8.201143 23 C 6.749029 10.107799 11.256497 6.766953 8.246103 24 C 6.283988 9.205537 9.944303 5.592044 7.362145 25 C 4.971897 7.896538 8.988361 4.458816 6.311324 26 C 5.204123 2.363726 3.615442 2.349641 2.869870 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344075 4.021578 4.602989 29 C 7.740950 3.611719 2.347437 4.930927 4.929561 30 C 6.833865 2.344125 3.602732 4.781205 4.368330 31 C 5.531241 1.355772 4.055061 3.669369 3.334844 32 H 8.283906 6.172019 6.163947 4.913743 3.115238 33 H 6.208892 2.657523 5.894269 4.682764 2.125879 34 H 4.138687 4.753306 5.717099 0.972602 3.451365 35 H 2.844897 2.359798 6.090116 3.348670 4.011347 36 H 2.442361 7.132799 10.547813 6.047810 6.851413 37 H 4.410464 8.649395 11.383049 6.625165 7.512172 38 H 6.753030 10.705040 12.721798 8.011581 9.059295 39 H 7.106786 9.642608 9.787465 5.758548 7.680011 40 H 4.915182 7.283293 7.966884 3.581713 5.776673 41 H 6.501267 4.497501 2.583724 2.248422 3.931294 42 H 8.764897 4.498127 2.587625 5.970624 5.889361 43 H 7.269941 2.557587 4.499282 5.745263 5.020529 44 H 3.696812 2.323805 6.411244 3.345481 2.051440 45 H 3.624951 3.890328 6.706621 2.569228 2.057734 46 H 4.223791 4.805377 5.409618 2.567402 5.213750 47 H 3.538339 4.576942 6.401315 3.903345 5.931481 48 H 4.648443 3.724837 4.678730 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688093 0.000000 9 N 9.807042 12.012289 7.606811 0.000000 10 C 1.318932 1.355930 6.152125 10.863056 0.000000 11 C 2.201368 1.318663 5.760559 11.720541 2.082952 12 C 2.440317 3.587320 3.289170 9.910080 3.468047 13 C 3.198291 4.419693 2.953878 9.960636 4.224021 14 C 4.643567 5.818266 2.463257 10.008171 5.715093 15 C 5.691025 6.889049 3.133077 10.287433 6.726710 16 C 4.971807 6.463477 1.301537 8.865643 6.189130 17 C 6.463526 8.097460 2.300814 7.744381 7.716021 18 C 5.740908 7.617430 1.376349 6.843734 7.045177 19 C 8.882499 11.095713 6.465055 1.159414 9.992907 20 C 6.220554 8.289057 2.455743 5.377780 7.515884 21 C 7.229072 9.254616 3.729607 4.819514 8.482274 22 C 7.971877 10.079860 4.867800 3.501348 9.181017 23 C 7.830828 10.036748 5.070825 2.586422 9.011780 24 C 6.911022 9.155714 4.228668 3.501566 8.108673 25 C 6.047402 8.245426 2.849236 4.820621 7.316364 26 C 3.621271 4.165707 4.409947 11.310339 4.258547 27 C 4.000683 4.543391 5.167413 11.524345 4.469970 28 C 4.962982 4.962432 6.510102 12.848675 5.124533 29 C 5.550360 5.068331 7.178615 13.908593 5.572795 30 C 5.280040 4.722887 6.658384 13.739974 5.398684 31 C 4.366368 4.258663 5.336321 12.503019 4.761867 32 H 2.094531 2.144697 6.883055 10.891927 1.077440 33 H 3.224362 2.147002 6.088923 12.467799 3.140536 34 H 3.497413 5.417402 1.961282 8.143396 4.744692 35 H 5.063388 5.866730 3.314893 10.914407 6.005899 36 H 7.351102 8.954526 3.340556 7.705690 8.582008 37 H 7.624902 9.511911 4.075901 5.620154 8.858048 38 H 8.841473 10.899544 5.825720 3.483166 10.018455 39 H 7.088739 9.347390 4.861795 3.484089 8.221065 40 H 5.505102 7.690765 2.492031 5.631990 6.768410 41 H 3.954448 4.918942 4.919411 10.749315 4.542467 42 H 6.461721 5.754155 8.247089 14.916442 6.338574 43 H 6.035303 5.191635 7.413519 14.629793 6.057148 44 H 3.283768 3.899720 3.763647 10.633762 4.107086 45 H 2.618465 4.195366 2.695704 8.930894 3.814510 46 H 5.622656 7.074742 2.924619 9.531928 6.711150 47 H 6.651943 7.841407 3.442835 10.486335 7.718224 48 H 5.879876 6.795544 4.132801 11.228139 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439260 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896902 2.549982 1.529058 0.000000 16 C 5.365695 2.892108 2.503807 1.499649 2.477763 17 C 7.054192 4.644506 4.772222 3.903889 4.682938 18 C 6.703046 4.263526 4.238386 3.656512 4.326009 19 C 10.730366 8.835955 8.881157 8.881418 9.192106 20 C 7.544429 5.242694 5.249812 4.912711 5.438181 21 C 8.531366 6.310003 6.508867 6.131032 6.725123 22 C 9.485464 7.381152 7.567838 7.321307 7.829406 23 C 9.563989 7.548628 7.585022 7.508312 7.869306 24 C 8.698335 6.686772 6.541380 6.558234 6.809040 25 C 7.652539 5.486605 5.287190 5.200070 5.508845 26 C 3.289654 2.527684 1.516853 2.516191 3.004262 27 C 4.022736 3.635860 2.525835 3.555049 3.567976 28 C 4.603246 4.771023 3.793505 4.696189 4.572088 29 C 4.614904 5.106163 4.334264 5.072573 5.081125 30 C 3.982035 4.384013 3.832055 4.406798 4.702403 31 C 3.266209 3.081922 2.546903 3.134061 3.707941 32 H 3.123155 4.454101 5.118974 6.635846 7.563625 33 H 1.077243 2.824365 3.702389 4.709082 5.898160 34 H 4.704719 2.636493 1.919519 2.479499 3.009343 35 H 4.634417 2.753577 2.157479 1.089607 2.153863 36 H 7.918803 5.584701 5.821965 4.936893 5.688616 37 H 8.707632 6.489531 6.815486 6.306818 7.009122 38 H 10.311791 8.253936 8.534803 8.253646 8.805277 39 H 9.001708 7.130995 6.869986 7.025346 7.144831 40 H 7.110028 4.979874 4.552392 4.566396 4.737565 41 H 4.531310 3.894747 2.722406 3.780364 3.654289 42 H 5.438290 6.153167 5.413616 6.115858 6.037375 43 H 4.437385 5.042180 4.676268 5.095392 5.453633 44 H 2.639232 1.086291 2.183262 2.663873 4.134556 45 H 3.272442 1.087349 2.157229 2.846462 4.213115 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684323 0.000000 20 C 3.586475 2.530805 1.466029 4.218367 0.000000 21 C 4.714138 3.015034 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709132 1.398285 26 C 3.835224 6.192003 5.722770 10.258217 6.734810 27 C 4.828116 7.187909 6.530274 10.534328 7.363071 28 C 6.071574 8.466906 7.874883 11.877202 8.739271 29 C 6.522921 8.911646 8.507849 12.898827 9.517892 30 C 5.829169 8.135092 7.910537 12.682277 9.047106 31 C 4.500106 6.782036 6.560218 11.426416 7.714705 32 H 7.059220 8.501360 7.732719 10.104679 8.038685 33 H 5.474135 7.182633 7.017628 11.440410 8.010780 34 H 2.470335 4.214149 3.203505 7.088256 3.802756 35 H 2.117634 4.259900 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157532 5.876053 4.619403 2.667716 3.397226 40 H 3.756319 4.032647 2.677032 4.580277 2.144399 41 H 4.847955 7.102632 6.268688 9.801402 6.920510 42 H 7.580114 9.971408 9.579857 13.921142 10.586345 43 H 6.474605 8.684663 8.601622 13.555064 9.809004 44 H 3.044623 4.662557 4.599616 9.535426 5.744039 45 H 2.631764 3.929836 3.455211 7.854349 4.314549 46 H 2.745160 4.782395 4.140473 8.473112 5.014393 47 H 2.699091 4.526507 4.395800 9.382215 5.560865 48 H 3.427878 5.713618 5.374971 10.150541 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999572 7.885042 6.674444 27 C 8.706642 9.618975 9.369380 8.139039 7.046756 28 C 10.083630 11.000459 10.732925 9.484240 8.412845 29 C 10.820397 11.833979 11.694227 10.505097 9.356408 30 C 10.279633 11.387073 11.407668 10.316508 9.085678 31 C 8.923648 10.050476 10.126491 9.084973 7.825997 32 H 8.965976 9.529661 9.243932 8.345840 7.705015 33 H 8.978221 10.028558 10.214740 9.380391 8.252636 34 H 5.149240 6.027621 5.844138 4.703378 3.517872 35 H 6.802475 8.064207 8.377841 7.511494 6.139664 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286412 9.087084 8.705358 7.418599 6.423740 42 H 11.894957 12.899877 12.734360 11.525821 10.396847 43 H 10.990514 12.148165 12.253526 11.212326 9.951660 44 H 6.707993 7.877729 8.206665 7.445529 6.197698 45 H 5.310509 6.356024 6.568148 5.796695 4.630924 46 H 6.362720 7.338453 7.212619 6.061720 4.842014 47 H 6.749210 7.894665 8.044733 7.085134 5.784556 48 H 7.780694 8.868323 8.852744 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138654 5.137670 5.712902 6.259644 6.255209 33 H 3.393885 4.307483 4.737130 4.448496 3.557985 34 H 3.181744 3.591565 4.973218 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256589 9.528854 9.938517 9.113531 37 H 8.326251 9.154246 10.513604 11.135760 10.472798 38 H 10.034496 10.646432 12.028825 12.830285 12.335240 39 H 8.101031 8.172768 9.469652 10.584646 10.536102 40 H 5.845624 6.097650 7.445853 8.444695 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197660 5.176226 5.237007 4.263443 45 H 3.443757 4.433340 5.668854 6.124758 5.451765 46 H 3.360040 3.611725 4.716614 5.485249 5.324343 47 H 3.995951 4.611064 5.522609 5.912991 5.448139 48 H 2.664144 3.038879 3.795287 4.214907 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717616 0.000000 33 H 2.932019 4.152755 0.000000 34 H 4.416203 5.388302 5.246258 0.000000 35 H 2.804265 7.004592 4.399255 3.488744 0.000000 36 H 7.763669 9.348776 8.016698 5.250524 5.199779 37 H 9.098724 9.414823 9.050801 5.696795 6.828834 38 H 10.984095 10.351004 10.832943 7.057632 8.936631 39 H 9.377325 8.350082 9.752864 4.963911 8.038060 40 H 7.067251 7.169721 7.724694 2.691001 5.585011 41 H 3.358322 5.064663 5.006772 3.154350 4.414025 42 H 3.376736 6.943227 5.222265 6.904329 5.947166 43 H 2.129381 6.933927 3.785063 6.532442 4.530475 44 H 2.971960 5.153377 2.541294 3.533730 2.451195 45 H 4.130997 4.682280 3.705198 2.395461 3.255556 46 H 4.353276 7.438495 6.391963 2.552895 3.054031 47 H 4.500949 8.579689 6.691636 3.837268 2.508573 48 H 3.199567 7.595279 5.774920 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175886 8.844789 10.138239 7.348357 5.422637 42 H 10.993721 12.213764 13.900957 11.566656 9.466212 43 H 9.610344 11.099116 13.062655 11.485672 9.182401 44 H 5.522568 6.719494 8.685167 7.983121 5.777189 45 H 4.826453 5.503153 7.206613 6.318487 4.272245 46 H 5.800016 6.802141 8.358509 6.287316 3.970829 47 H 5.429683 6.936617 8.818328 7.499758 5.133096 48 H 6.718208 8.072401 9.857012 7.990508 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478328 7.181642 6.118504 1.767085 0.000000 46 H 3.371498 6.436913 6.187924 4.651642 4.331919 47 H 4.720204 6.816431 6.074739 4.766719 4.906400 48 H 3.315799 5.103999 4.705285 4.427657 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389086 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494954062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096433120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000020 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2978 2430. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000101 0.000005695 0.000002213 2 9 0.000002870 0.000004367 0.000001994 3 9 -0.000002742 -0.000002431 -0.000001293 4 8 -0.000001123 -0.000001324 -0.000000641 5 7 0.000005177 -0.000001012 -0.000000358 6 7 0.000004786 -0.000003739 -0.000000611 7 7 0.000007110 -0.000003200 -0.000000453 8 7 -0.000001512 0.000001305 0.000000273 9 7 -0.000003731 -0.000007426 -0.000003363 10 6 0.000006246 -0.000005067 -0.000000994 11 6 0.000006160 -0.000000610 0.000000724 12 6 0.000003116 0.000000396 0.000000549 13 6 0.000000284 0.000000641 0.000000280 14 6 -0.000001187 0.000003167 0.000001128 15 6 -0.000004046 0.000003455 0.000000870 16 6 -0.000000776 0.000003125 0.000001151 17 6 -0.000000380 0.000004033 0.000001500 18 6 -0.000001020 0.000001756 0.000000503 19 6 -0.000003090 -0.000005941 -0.000002635 20 6 -0.000001607 -0.000000264 -0.000000257 21 6 -0.000000907 -0.000000018 -0.000000132 22 6 -0.000001373 -0.000001898 -0.000000935 23 6 -0.000002690 -0.000003997 -0.000001904 24 6 -0.000003439 -0.000004221 -0.000002001 25 6 -0.000002907 -0.000002361 -0.000001259 26 6 0.000000285 0.000000809 0.000000371 27 6 -0.000001207 -0.000000883 -0.000000545 28 6 -0.000001386 -0.000000803 -0.000000269 29 6 -0.000000037 0.000001039 0.000000317 30 6 0.000001369 0.000002792 0.000001127 31 6 0.000001334 0.000002693 0.000001240 32 1 0.000006670 -0.000006704 -0.000001812 33 1 0.000006909 0.000000870 0.000001216 34 1 -0.000001332 -0.000001171 -0.000000604 35 1 -0.000000143 0.000004775 0.000001833 36 1 0.000000117 0.000004875 0.000001915 37 1 0.000000163 0.000001560 0.000000631 38 1 -0.000000798 -0.000001712 -0.000000720 39 1 -0.000004455 -0.000005837 -0.000002798 40 1 -0.000003516 -0.000002514 -0.000001406 41 1 -0.000002349 -0.000002237 -0.000001193 42 1 -0.000000200 0.000001060 0.000000376 43 1 0.000002424 0.000004165 0.000001913 44 1 0.000004008 0.000002363 0.000001375 45 1 0.000003171 0.000000113 0.000000453 46 1 -0.000005066 0.000001763 0.000000071 47 1 -0.000005021 0.000005046 0.000001336 48 1 -0.000004257 0.000003510 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000065 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= -2.27D-11 DEPred=-2.67D-11 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.59014369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955689D-03 Quartic linear search produced a step of -0.25928. Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 -0.00000 0.00000 3.27142 R2 3.23496 -0.00000 -0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 -0.00000 0.00000 0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 -0.00000 0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 -0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 -0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 -0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 -0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21679 0.00000 -0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 0.00000 1.88560 A18 1.93275 0.00000 -0.00000 0.00000 0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 -0.00000 0.00000 1.92616 A35 1.92876 0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 -0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 -0.00000 -0.00000 -0.00000 2.15096 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14632 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 0.00000 2.13467 A68 2.04481 -0.00000 0.00000 -0.00000 0.00000 2.04481 A69 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 -0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 -0.00000 -0.00000 -0.00000 2.07460 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 -0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 -0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 -0.00000 -0.00000 0.00000 -0.00000 1.24384 D6 -0.85097 0.00000 -0.00000 0.00000 -0.00000 -0.85098 D7 -2.93424 -0.00000 -0.00000 0.00000 -0.00000 -2.93424 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.162308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103214 6.706994 2 9 0 -1.697901 11.030892 3.033313 3 9 0 2.321181 9.169573 -0.074198 4 8 0 1.177293 8.315294 4.492408 5 7 0 1.079635 11.286688 4.980751 6 7 0 2.365468 11.070322 5.325367 7 7 0 2.158512 13.025108 4.211848 8 7 0 -0.480523 7.326302 6.511774 9 7 0 3.577081 4.015033 12.028561 10 6 0 2.968291 12.140111 4.843975 11 6 0 0.977191 12.448407 4.315616 12 6 0 0.046912 10.313814 5.240872 13 6 0 0.063476 9.133612 4.239532 14 6 0 -1.258147 8.319284 4.395899 15 6 0 -1.262544 7.089612 3.487107 16 6 0 -1.427920 7.895401 5.824341 17 6 0 -2.170527 7.374871 8.072310 18 6 0 -0.877210 7.027840 7.795479 19 6 0 2.820745 4.525165 11.313046 20 6 0 0.069094 6.385301 8.712481 21 6 0 -0.209394 6.270666 10.078579 22 6 0 0.686347 5.659766 10.934054 23 6 0 1.889813 5.153200 10.432540 24 6 0 2.181391 5.264888 9.070372 25 6 0 1.275722 5.875531 8.223211 26 6 0 0.192781 9.629640 2.811919 27 6 0 1.221349 9.171551 1.995042 28 6 0 1.317741 9.627876 0.693660 29 6 0 0.424138 10.533351 0.153397 30 6 0 -0.604218 11.000356 0.960188 31 6 0 -0.697885 10.542421 2.259051 32 1 0 4.028997 12.289454 4.960062 33 1 0 0.037395 12.824335 3.946951 34 1 0 0.991749 7.853993 5.328309 35 1 0 -2.085140 8.975118 4.125329 36 1 0 -2.727352 7.232252 8.982042 37 1 0 -1.127621 6.672398 10.482499 38 1 0 0.464450 5.577825 11.987985 39 1 0 3.110714 4.872396 8.683967 40 1 0 1.494933 5.956770 7.169176 41 1 0 1.937656 8.464634 2.381733 42 1 0 0.534638 10.864781 -0.868139 43 1 0 -1.328739 11.713590 0.596328 44 1 0 -0.907556 10.831534 5.209476 45 1 0 0.199150 9.921059 6.243317 46 1 0 -0.412141 6.452175 3.721677 47 1 0 -2.178088 6.518171 3.627622 48 1 0 -1.197708 7.387438 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849588 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647022 4.215469 4.784576 0.000000 5 N 5.382614 3.401860 5.619264 3.012839 0.000000 6 N 6.202020 4.665409 5.724519 3.113801 1.348681 7 N 7.487693 4.498641 5.767305 4.819113 2.185702 8 N 2.551100 5.225485 7.390685 2.793617 4.523580 9 N 9.328367 12.568302 13.214513 9.002490 10.430045 10 C 7.364416 5.126619 5.781978 4.237982 2.077032 11 C 6.296990 3.287821 5.641589 4.141728 1.342568 12 C 3.966840 2.903772 5.893349 2.414962 1.442451 13 C 3.993449 2.856062 4.868962 1.405054 2.493536 14 C 2.844650 3.066406 5.789331 2.437355 3.822664 15 C 3.752974 3.991135 5.463718 2.909593 5.033113 16 C 1.731159 4.206428 7.104368 2.955925 4.301198 17 C 1.711866 6.243505 9.474280 4.990790 5.951772 18 C 2.538383 6.275044 8.760624 4.097413 5.467149 19 C 8.171579 11.458474 12.308104 7.974153 9.425902 20 C 3.975438 7.546970 9.488404 4.770953 6.242644 21 C 4.688188 8.631985 10.857548 6.108085 7.267043 22 C 6.059615 9.846590 11.669321 6.984816 8.201142 23 C 6.749029 10.107795 11.256504 6.766956 8.246094 24 C 6.283988 9.205531 9.944309 5.592043 7.362129 25 C 4.971898 7.896533 8.988365 4.458814 6.311309 26 C 5.204124 2.363726 3.615442 2.349641 2.869869 27 C 6.352220 3.613472 2.343372 2.640446 3.661741 28 C 7.503064 4.066513 1.344076 4.021577 4.602988 29 C 7.740951 3.611719 2.347437 4.930927 4.929558 30 C 6.833866 2.344125 3.602732 4.781205 4.368327 31 C 5.531243 1.355772 4.055061 3.669369 3.334841 32 H 8.283916 6.172010 6.163933 4.913742 3.115238 33 H 6.208891 2.657523 5.894286 4.682771 2.125880 34 H 4.138691 4.753306 5.717099 0.972602 3.451365 35 H 2.844896 2.359801 6.090115 3.348669 4.011347 36 H 2.442361 7.132799 10.547815 6.047814 6.851418 37 H 4.410463 8.649397 11.383056 6.625173 7.512182 38 H 6.753029 10.705039 12.721807 8.011588 9.059298 39 H 7.106787 9.642600 9.787469 5.758544 7.679989 40 H 4.915184 7.283287 7.966885 3.581706 5.776652 41 H 6.501268 4.497501 2.583724 2.248423 3.931296 42 H 8.764897 4.498128 2.587625 5.970624 5.889358 43 H 7.269942 2.557587 4.499282 5.745264 5.020525 44 H 3.696816 2.323806 6.411245 3.345481 2.051440 45 H 3.624961 3.890329 6.706620 2.569227 2.057734 46 H 4.223788 4.805380 5.409618 2.567400 5.213750 47 H 3.538332 4.576946 6.401314 3.903343 5.931481 48 H 4.648439 3.724841 4.678729 3.271876 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850248 6.688091 0.000000 9 N 9.807034 12.012277 7.606812 0.000000 10 C 1.318932 1.355930 6.152124 10.863047 0.000000 11 C 2.201369 1.318663 5.760555 11.720526 2.082952 12 C 2.440317 3.587320 3.289165 9.910069 3.468046 13 C 3.198289 4.419693 2.953877 9.960635 4.224019 14 C 4.643566 5.818266 2.463258 10.008173 5.715091 15 C 5.691022 6.889049 3.133080 10.287441 6.726708 16 C 4.971809 6.463476 1.301537 8.865643 6.189132 17 C 6.463536 8.097464 2.300814 7.744381 7.716029 18 C 5.740912 7.617430 1.376349 6.843734 7.045180 19 C 8.882492 11.095702 6.465056 1.159414 9.992900 20 C 6.220555 8.289054 2.455743 5.377781 7.515885 21 C 7.229082 9.254620 3.729607 4.819514 8.482284 22 C 7.971884 10.079860 4.867801 3.501348 9.181024 23 C 7.830823 10.036740 5.070825 2.586422 9.011775 24 C 6.911007 9.155697 4.228668 3.501567 8.108658 25 C 6.047388 8.245412 2.849237 4.820622 7.316351 26 C 3.621264 4.165706 4.409947 11.310340 4.258541 27 C 4.000676 4.543392 5.167415 11.524350 4.469964 28 C 4.962973 4.962432 6.510103 12.848681 5.124525 29 C 5.550350 5.068327 7.178617 13.908596 5.572784 30 C 5.280031 4.722881 6.658385 13.739974 5.398673 31 C 4.366361 4.258657 5.336321 12.503018 4.761858 32 H 2.094531 2.144697 6.883056 10.891922 1.077440 33 H 3.224362 2.147002 6.088918 12.467783 3.140536 34 H 3.497412 5.417403 1.961283 8.143398 4.744693 35 H 5.063387 5.866728 3.314893 10.914407 6.005898 36 H 7.351114 8.954530 3.340556 7.705690 8.582018 37 H 7.624921 9.511922 4.075902 5.620153 8.858067 38 H 8.841485 10.899549 5.825721 3.483165 10.018467 39 H 7.088714 9.347366 4.861795 3.484090 8.221040 40 H 5.505078 7.690743 2.492031 5.631990 6.768386 41 H 3.954443 4.918946 4.919413 10.749323 4.542464 42 H 6.461711 5.754151 8.247090 14.916446 6.338563 43 H 6.035294 5.191627 7.413519 14.629792 6.057136 44 H 3.283768 3.899718 3.763640 10.633747 4.107086 45 H 2.618467 4.195365 2.695698 8.930880 3.814511 46 H 5.622653 7.074743 2.924623 9.531940 6.711147 47 H 6.651941 7.841406 3.442838 10.486345 7.718221 48 H 5.879871 6.795544 4.132803 11.228148 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365694 2.892108 2.503807 1.499649 2.477763 17 C 7.054193 4.644508 4.772224 3.903888 4.682936 18 C 6.703043 4.263524 4.238387 3.656512 4.326010 19 C 10.730353 8.835944 8.881155 8.881420 9.192114 20 C 7.544423 5.242688 5.249812 4.912712 5.438185 21 C 8.531365 6.310003 6.508870 6.131032 6.725124 22 C 9.485460 7.381149 7.567840 7.321308 7.829410 23 C 9.563978 7.548618 7.585021 7.508314 7.869313 24 C 8.698318 6.686757 6.541376 6.558236 6.809050 25 C 7.652524 5.486591 5.287186 5.200071 5.508854 26 C 3.289658 2.527684 1.516853 2.516191 3.004262 27 C 4.022743 3.635861 2.525835 3.555049 3.567975 28 C 4.603253 4.771023 3.793505 4.696189 4.572089 29 C 4.614909 5.106163 4.334264 5.072574 5.081127 30 C 3.982036 4.384013 3.832055 4.406800 4.702407 31 C 3.266209 3.081922 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118971 6.635844 7.563621 33 H 1.077243 2.824365 3.702394 4.709084 5.898165 34 H 4.704721 2.636491 1.919519 2.479499 3.009342 35 H 4.634417 2.753578 2.157479 1.089607 2.153863 36 H 7.918803 5.584704 5.821967 4.936893 5.688614 37 H 8.707638 6.489537 6.815492 6.306819 7.009121 38 H 10.311791 8.253936 8.534807 8.253647 8.805279 39 H 9.001685 7.130975 6.869979 7.025347 7.144843 40 H 7.110008 4.979855 4.552385 4.566397 4.737577 41 H 4.531318 3.894748 2.722406 3.780363 3.654287 42 H 5.438294 6.153167 5.413616 6.115859 6.037377 43 H 4.437384 5.042180 4.676268 5.095394 5.453637 44 H 2.639230 1.086291 2.183263 2.663873 4.134556 45 H 3.272440 1.087349 2.157229 2.846463 4.213115 46 H 6.183673 4.175038 2.772091 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466030 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761306 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722771 10.258218 6.734811 27 C 4.828117 7.187910 6.530276 10.534333 7.363075 28 C 6.071574 8.466907 7.874885 11.877207 8.739274 29 C 6.522922 8.911647 8.507851 12.898830 9.517894 30 C 5.829170 8.135093 7.910538 12.682277 9.047107 31 C 4.500107 6.782036 6.560218 11.426415 7.714705 32 H 7.059223 8.501371 7.732725 10.104676 8.038688 33 H 5.474133 7.182629 7.017622 11.440394 8.010771 34 H 2.470336 4.214153 3.203508 7.088258 3.802758 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598733 2.934298 37 H 4.825385 2.718480 2.721970 4.570560 2.155810 38 H 6.851476 5.050246 4.634620 2.667538 3.396652 39 H 6.157533 5.876054 4.619403 2.667716 3.397226 40 H 3.756319 4.032648 2.677033 4.580277 2.144399 41 H 4.847956 7.102634 6.268691 9.801409 6.920514 42 H 7.580115 9.971409 9.579859 13.921145 10.586348 43 H 6.474606 8.684664 8.601622 13.555063 9.809003 44 H 3.044620 4.662556 4.599610 9.535412 5.744030 45 H 2.631765 3.929841 3.455209 7.854335 4.314542 46 H 2.745161 4.782394 4.140476 8.473123 5.014398 47 H 2.699090 4.526504 4.395802 9.382225 5.560870 48 H 3.427878 5.713616 5.374972 10.150549 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015535 9.053871 8.999572 7.885041 6.674443 27 C 8.706648 9.618980 9.369384 8.139041 7.046758 28 C 10.083635 11.000464 10.732929 9.484243 8.412847 29 C 10.820401 11.833983 11.694230 10.505098 9.356409 30 C 10.279635 11.387074 11.407668 10.316506 9.085677 31 C 8.923649 10.050477 10.126490 9.084970 7.825995 32 H 8.965990 9.529672 9.243930 8.345827 7.705004 33 H 8.978214 10.028549 10.214726 9.380373 8.252620 34 H 5.149246 6.027626 5.844140 4.703376 3.517870 35 H 6.802475 8.064207 8.377841 7.511495 6.139664 36 H 2.909836 4.235139 5.267316 5.289053 4.294313 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383963 2.136463 1.079650 41 H 8.286419 9.087092 8.705365 7.418603 6.423743 42 H 11.894961 12.899882 12.734363 11.525823 10.396849 43 H 10.990515 12.148166 12.253524 11.212323 9.951658 44 H 6.707988 7.877721 8.206652 7.445512 6.197683 45 H 5.310509 6.356020 6.568136 5.796676 4.630906 46 H 6.362724 7.338458 7.212629 6.061732 4.842025 47 H 6.749211 7.894668 8.044742 7.085146 5.784568 48 H 7.780696 8.868326 8.852751 7.736735 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138646 5.137661 5.712889 6.259628 6.255194 33 H 3.393894 4.307497 4.737145 4.448509 3.557995 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709681 3.938220 4.876684 4.949829 4.038915 36 H 7.234989 8.256591 9.528855 9.938517 9.113532 37 H 8.326256 9.154253 10.513611 11.135765 10.472802 38 H 10.034500 10.646439 12.028831 12.830290 12.335242 39 H 8.101028 8.172768 9.469654 10.584646 10.536099 40 H 5.845619 6.097649 7.445853 8.444694 8.270171 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443757 4.433339 5.668853 6.124758 5.451765 46 H 3.360042 3.611726 4.716615 5.485252 5.324347 47 H 3.995952 4.611064 5.522610 5.912993 5.448142 48 H 2.664145 3.038878 3.795287 4.214910 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416204 5.388302 5.246260 0.000000 35 H 2.804266 7.004590 4.399256 3.488744 0.000000 36 H 7.763670 9.348790 8.016693 5.250528 5.199778 37 H 9.098727 9.414847 9.050800 5.696804 6.828834 38 H 10.984097 10.351022 10.832936 7.057639 8.936631 39 H 9.377321 8.350057 9.752843 4.963906 8.038060 40 H 7.067246 7.169697 7.724675 2.690992 5.585011 41 H 3.358322 5.064656 5.006785 3.154351 4.414024 42 H 3.376736 6.943210 5.222279 6.904329 5.947166 43 H 2.129381 6.933912 3.785070 6.532442 4.530476 44 H 2.971962 5.153377 2.541291 3.533728 2.451196 45 H 4.130997 4.682283 3.705196 2.395458 3.255559 46 H 4.353279 7.438490 6.391969 2.552894 3.054031 47 H 4.500952 8.579686 6.691640 3.837267 2.508573 48 H 3.199571 7.595272 5.774929 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263613 0.000000 38 H 4.686194 2.449341 0.000000 39 H 6.304029 4.943502 4.291489 0.000000 40 H 4.768755 4.285793 4.942308 2.466010 0.000000 41 H 8.175888 8.844797 10.138248 7.348359 5.422637 42 H 10.993722 12.213769 13.900962 11.566657 9.466212 43 H 9.610344 11.099119 13.062656 11.485668 9.182398 44 H 5.522567 6.719495 8.685162 7.983101 5.777170 45 H 4.826460 5.503161 7.206613 6.318463 4.272219 46 H 5.800015 6.802141 8.358513 6.287331 3.970844 47 H 5.429679 6.936613 8.818328 7.499774 5.133113 48 H 6.718206 8.072401 9.857014 7.990520 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371496 6.436916 6.187928 4.651642 4.331917 47 H 4.720201 6.816434 6.074744 4.766719 4.906400 48 H 3.315796 5.104002 4.705290 4.427659 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6495459343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6096938391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000098 0.000005673 0.000002196 2 9 0.000002932 0.000004277 0.000001998 3 9 -0.000002725 -0.000002440 -0.000001293 4 8 -0.000001117 -0.000001412 -0.000000654 5 7 0.000004668 -0.000001451 0.000000113 6 7 0.000004501 -0.000003657 -0.000000959 7 7 0.000007602 -0.000003064 -0.000000294 8 7 -0.000001480 0.000001311 0.000000339 9 7 -0.000003658 -0.000007463 -0.000003345 10 6 0.000006268 -0.000004629 -0.000001130 11 6 0.000006479 -0.000000973 0.000000550 12 6 0.000003149 0.000000588 0.000000612 13 6 0.000000316 0.000000837 0.000000355 14 6 -0.000001179 0.000003173 0.000001060 15 6 -0.000004084 0.000003390 0.000000809 16 6 -0.000000861 0.000003173 0.000001096 17 6 -0.000000220 0.000004061 0.000001556 18 6 -0.000001112 0.000001683 0.000000536 19 6 -0.000003122 -0.000005968 -0.000002579 20 6 -0.000001634 -0.000000234 -0.000000309 21 6 -0.000000865 -0.000000043 -0.000000137 22 6 -0.000001431 -0.000001845 -0.000000871 23 6 -0.000002736 -0.000003963 -0.000001884 24 6 -0.000003446 -0.000004223 -0.000002121 25 6 -0.000002950 -0.000002325 -0.000001266 26 6 0.000000096 0.000000899 0.000000354 27 6 -0.000001288 -0.000000851 -0.000000460 28 6 -0.000001387 -0.000000722 -0.000000460 29 6 -0.000000087 0.000001034 0.000000380 30 6 0.000001385 0.000002714 0.000001261 31 6 0.000001487 0.000002592 0.000001215 32 1 0.000006574 -0.000006701 -0.000001786 33 1 0.000006840 0.000000892 0.000001153 34 1 -0.000001301 -0.000001155 -0.000000615 35 1 -0.000000107 0.000004791 0.000001839 36 1 0.000000135 0.000004872 0.000001890 37 1 0.000000169 0.000001579 0.000000631 38 1 -0.000000775 -0.000001705 -0.000000752 39 1 -0.000004434 -0.000005872 -0.000002803 40 1 -0.000003525 -0.000002539 -0.000001400 41 1 -0.000002283 -0.000002283 -0.000001150 42 1 -0.000000191 0.000001048 0.000000390 43 1 0.000002417 0.000004168 0.000001902 44 1 0.000004084 0.000002311 0.000001380 45 1 0.000003142 0.000000128 0.000000409 46 1 -0.000005077 0.000001769 0.000000069 47 1 -0.000005016 0.000005051 0.000001333 48 1 -0.000004250 0.000003504 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007602 RMS 0.000002802 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 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= -1.82D-11 DEPred=-1.16D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-9.05355375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.029209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103216 6.706995 2 9 0 -1.697900 11.030889 3.033313 3 9 0 2.321188 9.169576 -0.074194 4 8 0 1.177294 8.315292 4.492410 5 7 0 1.079631 11.286691 4.980748 6 7 0 2.365468 11.070327 5.325352 7 7 0 2.158498 13.025119 4.211846 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015023 12.028559 10 6 0 2.968285 12.140120 4.843961 11 6 0 0.977179 12.448413 4.315621 12 6 0 0.046913 10.313813 5.240873 13 6 0 0.063478 9.133610 4.239533 14 6 0 -1.258146 8.319283 4.395900 15 6 0 -1.262543 7.089611 3.487107 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374874 8.072311 18 6 0 -0.877209 7.027841 7.795480 19 6 0 2.820742 4.525158 11.313045 20 6 0 0.069094 6.385300 8.712482 21 6 0 -0.209390 6.270674 10.078581 22 6 0 0.686350 5.659772 10.934056 23 6 0 1.889811 5.153196 10.432540 24 6 0 2.181385 5.264875 9.070370 25 6 0 1.275717 5.875520 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221354 9.171551 1.995045 28 6 0 1.317747 9.627877 0.693663 29 6 0 0.424143 10.533351 0.153399 30 6 0 -0.604214 11.000354 0.960189 31 6 0 -0.697882 10.542419 2.259052 32 1 0 4.028991 12.289465 4.960041 33 1 0 0.037380 12.824341 3.946965 34 1 0 0.991751 7.853992 5.328311 35 1 0 -2.085139 8.975117 4.125329 36 1 0 -2.727351 7.232255 8.982044 37 1 0 -1.127613 6.672414 10.482502 38 1 0 0.464457 5.577838 11.987988 39 1 0 3.110704 4.872375 8.683963 40 1 0 1.494924 5.956753 7.169173 41 1 0 1.937661 8.464635 2.381737 42 1 0 0.534645 10.864782 -0.868136 43 1 0 -1.328735 11.713588 0.596329 44 1 0 -0.907557 10.831529 5.209478 45 1 0 0.199155 9.921059 6.243318 46 1 0 -0.412142 6.452172 3.721679 47 1 0 -2.178088 6.518172 3.627621 48 1 0 -1.197705 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849586 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647021 4.215468 4.784576 0.000000 5 N 5.382612 3.401855 5.619260 3.012843 0.000000 6 N 6.202024 4.665400 5.724501 3.113802 1.348681 7 N 7.487689 4.498633 5.767306 4.819123 2.185702 8 N 2.551100 5.225483 7.390685 2.793616 4.523583 9 N 9.328367 12.568302 13.214511 9.002489 10.430054 10 C 7.364417 5.126608 5.781964 4.237988 2.077032 11 C 6.296984 3.287816 5.641597 4.141738 1.342568 12 C 3.966839 2.903772 5.893348 2.414963 1.442451 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437355 3.822663 15 C 3.752975 3.991132 5.463722 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243503 9.474281 4.990789 5.951772 18 C 2.538383 6.275042 8.760624 4.097412 5.467151 19 C 8.171579 11.458474 12.308103 7.974152 9.425910 20 C 3.975438 7.546968 9.488403 4.770952 6.242648 21 C 4.688189 8.631982 10.857546 6.108081 7.267042 22 C 6.059615 9.846587 11.669318 6.984813 8.201144 23 C 6.749029 10.107794 11.256503 6.766954 8.246101 24 C 6.283988 9.205532 9.944309 5.592044 7.362142 25 C 4.971898 7.896534 8.988366 4.458816 6.311321 26 C 5.204124 2.363726 3.615442 2.349641 2.869866 27 C 6.352221 3.613472 2.343372 2.640446 3.661738 28 C 7.503065 4.066513 1.344076 4.021577 4.602984 29 C 7.740951 3.611719 2.347437 4.930927 4.929552 30 C 6.833865 2.344125 3.602732 4.781205 4.368320 31 C 5.531242 1.355772 4.055061 3.669369 3.334835 32 H 8.283920 6.171999 6.163913 4.913747 3.115238 33 H 6.208881 2.657522 5.894303 4.682781 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451369 35 H 2.844897 2.359799 6.090117 3.348669 4.011344 36 H 2.442361 7.132797 10.547815 6.047812 6.851418 37 H 4.410463 8.649391 11.383053 6.625168 7.512175 38 H 6.753030 10.705034 12.721803 8.011584 9.059296 39 H 7.106786 9.642603 9.787471 5.758547 7.680006 40 H 4.915183 7.283290 7.966888 3.581711 5.776669 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764898 4.498128 2.587625 5.970624 5.889352 43 H 7.269941 2.557587 4.499282 5.745263 5.020518 44 H 3.696810 2.323808 6.411246 3.345481 2.051440 45 H 3.624964 3.890330 6.706617 2.569226 2.057734 46 H 4.223787 4.805379 5.409624 2.567401 5.213752 47 H 3.538334 4.576942 6.401318 3.903344 5.931481 48 H 4.648440 3.724839 4.678733 3.271875 5.180250 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688095 0.000000 9 N 9.807053 12.012293 7.606812 0.000000 10 C 1.318932 1.355930 6.152131 10.863069 0.000000 11 C 2.201369 1.318663 5.760556 11.720535 2.082952 12 C 2.440317 3.587320 3.289164 9.910070 3.468047 13 C 3.198286 4.419696 2.953876 9.960635 4.224018 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889051 3.133081 10.287440 6.726707 16 C 4.971813 6.463477 1.301537 8.865643 6.189135 17 C 6.463543 8.097463 2.300814 7.744381 7.716034 18 C 5.740921 7.617433 1.376349 6.843734 7.045188 19 C 8.882510 11.095716 6.465056 1.159414 9.992920 20 C 6.220567 8.289060 2.455743 5.377781 7.515897 21 C 7.229090 9.254620 3.729607 4.819514 8.482291 22 C 7.971894 10.079863 4.867800 3.501348 9.181034 23 C 7.830840 10.036752 5.070825 2.586423 9.011793 24 C 6.911028 9.155717 4.228668 3.501567 8.108682 25 C 6.047408 8.245429 2.849237 4.820622 7.316373 26 C 3.621253 4.165706 4.409946 11.310339 4.258533 27 C 4.000662 4.543395 5.167415 11.524349 4.469954 28 C 4.962955 4.962432 6.510103 12.848679 5.124511 29 C 5.550332 5.068322 7.178616 13.908595 5.572767 30 C 5.280015 4.722873 6.658384 13.739973 5.398657 31 C 4.366348 4.258652 5.336320 12.503017 4.761846 32 H 2.094531 2.144697 6.883065 10.891950 1.077440 33 H 3.224362 2.147002 6.088917 12.467786 3.140536 34 H 3.497416 5.417412 1.961283 8.143397 4.744700 35 H 5.063384 5.866724 3.314893 10.914407 6.005894 36 H 7.351122 8.954528 3.340556 7.705689 8.582024 37 H 7.624923 9.511914 4.075901 5.620154 8.858066 38 H 8.841492 10.899548 5.825720 3.483165 10.018474 39 H 7.088741 9.347392 4.861796 3.484090 8.221071 40 H 5.505103 7.690767 2.492032 5.631990 6.768414 41 H 3.954431 4.918952 4.919414 10.749321 4.542458 42 H 6.461692 5.754145 8.247090 14.916445 6.338544 43 H 6.035278 5.191616 7.413518 14.629791 6.057119 44 H 3.283769 3.899717 3.763636 10.633746 4.107086 45 H 2.618471 4.195365 2.695700 8.930881 3.814513 46 H 5.622654 7.074749 2.924622 9.531937 6.711151 47 H 6.651940 7.841407 3.442840 10.486345 7.718221 48 H 5.879865 6.795545 4.132803 11.228146 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439267 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866818 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477764 17 C 7.054188 4.644506 4.772224 3.903889 4.682937 18 C 6.703042 4.263523 4.238386 3.656512 4.326011 19 C 10.730361 8.835946 8.881155 8.881420 9.192113 20 C 7.544425 5.242688 5.249811 4.912712 5.438185 21 C 8.531361 6.309998 6.508867 6.131032 6.725126 22 C 9.485458 7.381145 7.567837 7.321308 7.829410 23 C 9.563984 7.548619 7.585020 7.508313 7.869312 24 C 8.698331 6.686762 6.541378 6.558235 6.809047 25 C 7.652535 5.486596 5.287188 5.200071 5.508852 26 C 3.289663 2.527683 1.516852 2.516192 3.004263 27 C 4.022751 3.635859 2.525834 3.555050 3.567978 28 C 4.603259 4.771021 3.793505 4.696190 4.572092 29 C 4.614911 5.106162 4.334264 5.072574 5.081129 30 C 3.982035 4.384012 3.832055 4.406799 4.702407 31 C 3.266209 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118969 6.635843 7.563620 33 H 1.077243 2.824365 3.702401 4.709084 5.898169 34 H 4.704728 2.636491 1.919519 2.479500 3.009344 35 H 4.634413 2.753577 2.157479 1.089607 2.153863 36 H 7.918798 5.584702 5.821966 4.936893 5.688615 37 H 8.707626 6.489528 6.815487 6.306818 7.009124 38 H 10.311785 8.253930 8.534803 8.253647 8.805280 39 H 9.001705 7.130984 6.869983 7.025347 7.144839 40 H 7.110026 4.979864 4.552389 4.566397 4.737573 41 H 4.531327 3.894747 2.722406 3.780365 3.654291 42 H 5.438296 6.153165 5.413616 6.115859 6.037379 43 H 4.437380 5.042179 4.676268 5.095393 5.453636 44 H 2.639228 1.086291 2.183262 2.663870 4.134553 45 H 3.272439 1.087349 2.157230 2.846465 4.213117 46 H 6.183679 4.175039 2.772093 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818380 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258217 6.734810 27 C 4.828118 7.187910 6.530276 10.534331 7.363074 28 C 6.071575 8.466907 7.874885 11.877205 8.739273 29 C 6.522922 8.911647 8.507850 12.898828 9.517893 30 C 5.829169 8.135092 7.910537 12.682276 9.047106 31 C 4.500106 6.782035 6.560217 11.426414 7.714703 32 H 7.059227 8.501379 7.732736 10.104702 8.038704 33 H 5.474130 7.182619 7.017617 11.440397 8.010768 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971409 9.579858 13.921144 10.586347 43 H 6.474605 8.684663 8.601620 13.555062 9.809002 44 H 3.044616 4.662550 4.599605 9.535411 5.744026 45 H 2.631768 3.929842 3.455210 7.854337 4.314543 46 H 2.745160 4.782394 4.140475 8.473120 5.014397 47 H 2.699092 4.526507 4.395804 9.382225 5.560872 48 H 3.427878 5.713617 5.374972 10.150547 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999571 7.885042 6.674444 27 C 8.706645 9.618978 9.369383 8.139041 7.046759 28 C 10.083632 11.000462 10.732928 9.484243 8.412848 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387071 11.407667 10.316507 9.085678 31 C 8.923646 10.050474 10.126489 9.084971 7.825996 32 H 8.966001 9.529687 9.243954 8.345856 7.705030 33 H 8.978205 10.028542 10.214727 9.380382 8.252627 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802474 8.064206 8.377841 7.511495 6.139664 36 H 2.909838 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087089 8.705363 7.418603 6.423744 42 H 11.894958 12.899879 12.734362 11.525823 10.396850 43 H 10.990512 12.148162 12.253523 11.212324 9.951659 44 H 6.707980 7.877715 8.206650 7.445514 6.197684 45 H 5.310505 6.356017 6.568137 5.796681 4.630912 46 H 6.362724 7.338458 7.212627 6.061728 4.842022 47 H 6.749215 7.894672 8.044742 7.085144 5.784566 48 H 7.780696 8.868326 8.852749 7.736732 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138636 5.137647 5.712869 6.259606 6.255175 33 H 3.393906 4.307513 4.737161 4.448524 3.558005 34 H 3.181744 3.591566 4.973219 5.854986 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234989 8.256591 9.528855 9.938517 9.113531 37 H 8.326251 9.154248 10.513606 11.135761 10.472797 38 H 10.034496 10.646435 12.028827 12.830286 12.335238 39 H 8.101030 8.172770 9.469656 10.584648 10.536101 40 H 5.845623 6.097652 7.445856 8.444697 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433337 5.668851 6.124756 5.451764 46 H 3.360043 3.611730 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912994 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717590 0.000000 33 H 2.932035 4.152755 0.000000 34 H 4.416203 5.388309 5.246267 0.000000 35 H 2.804265 7.004586 4.399252 3.488745 0.000000 36 H 7.763669 9.348799 8.016682 5.250527 5.199778 37 H 9.098722 9.414851 9.050783 5.696799 6.828833 38 H 10.984092 10.351033 10.832925 7.057635 8.936630 39 H 9.377323 8.350094 9.752857 4.963909 8.038060 40 H 7.067249 7.169728 7.724689 2.690998 5.585012 41 H 3.358322 5.064646 5.006801 3.154352 4.414026 42 H 3.376736 6.943186 5.222293 6.904329 5.947166 43 H 2.129381 6.933891 3.785077 6.532442 4.530476 44 H 2.971963 5.153377 2.541288 3.533726 2.451193 45 H 4.130997 4.682285 3.705193 2.395457 3.255561 46 H 4.353279 7.438494 6.391976 2.552897 3.054031 47 H 4.500951 8.579686 6.691641 3.837270 2.508572 48 H 3.199570 7.595267 5.774935 3.652589 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175889 8.844793 10.138244 7.348361 5.422641 42 H 10.993722 12.213765 13.900958 11.566659 9.466214 43 H 9.610343 11.099113 13.062651 11.485671 9.182400 44 H 5.522561 6.719483 8.685153 7.983106 5.777176 45 H 4.826461 5.503153 7.206608 6.318471 4.272230 46 H 5.800014 6.802142 8.358514 6.287326 3.970838 47 H 5.429682 6.936619 8.818333 7.499770 5.133108 48 H 6.718207 8.072402 9.857015 7.990516 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715567 0.000000 45 H 4.478324 7.181639 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651640 4.331919 47 H 4.720206 6.816434 6.074742 4.766716 4.906404 48 H 3.315799 5.104004 4.705289 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496450150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097929163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000007 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2715. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2715. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2681 2541. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 0.000005694 0.000002227 2 9 0.000002890 0.000004309 0.000002013 3 9 -0.000002739 -0.000002444 -0.000001282 4 8 -0.000001063 -0.000001353 -0.000000657 5 7 0.000004699 -0.000001132 -0.000000033 6 7 0.000004739 -0.000003799 -0.000000750 7 7 0.000007312 -0.000003220 -0.000000280 8 7 -0.000001410 0.000001217 0.000000338 9 7 -0.000003603 -0.000007491 -0.000003278 10 6 0.000006229 -0.000004674 -0.000001080 11 6 0.000006439 -0.000000854 0.000000394 12 6 0.000003174 0.000000555 0.000000625 13 6 0.000000255 0.000000759 0.000000312 14 6 -0.000001108 0.000003190 0.000001069 15 6 -0.000004068 0.000003384 0.000000810 16 6 -0.000000979 0.000003240 0.000001095 17 6 -0.000000220 0.000004013 0.000001481 18 6 -0.000001138 0.000001727 0.000000626 19 6 -0.000003330 -0.000005827 -0.000002809 20 6 -0.000001648 -0.000000220 -0.000000310 21 6 -0.000000828 -0.000000065 -0.000000106 22 6 -0.000001351 -0.000001912 -0.000000917 23 6 -0.000002674 -0.000004001 -0.000001802 24 6 -0.000003426 -0.000004223 -0.000001995 25 6 -0.000002923 -0.000002358 -0.000001250 26 6 0.000000121 0.000000888 0.000000350 27 6 -0.000001278 -0.000000875 -0.000000466 28 6 -0.000001393 -0.000000706 -0.000000496 29 6 -0.000000081 0.000001028 0.000000406 30 6 0.000001366 0.000002735 0.000001250 31 6 0.000001484 0.000002624 0.000001142 32 1 0.000006607 -0.000006744 -0.000001784 33 1 0.000006902 0.000000875 0.000001183 34 1 -0.000001352 -0.000001182 -0.000000610 35 1 -0.000000108 0.000004770 0.000001832 36 1 0.000000127 0.000004876 0.000001884 37 1 0.000000147 0.000001560 0.000000627 38 1 -0.000000790 -0.000001712 -0.000000786 39 1 -0.000004447 -0.000005834 -0.000002800 40 1 -0.000003509 -0.000002517 -0.000001412 41 1 -0.000002301 -0.000002284 -0.000001158 42 1 -0.000000189 0.000001045 0.000000389 43 1 0.000002433 0.000004163 0.000001900 44 1 0.000004098 0.000002358 0.000001406 45 1 0.000003141 0.000000070 0.000000433 46 1 -0.000005057 0.000001769 0.000000074 47 1 -0.000005013 0.000005063 0.000001351 48 1 -0.000004254 0.000003516 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002801 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 0.000000031 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= 4.73D-11 DEPred=-2.03D-12 R=-2.33D+01 Trust test=-2.33D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.92739270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85427 -0.00000 0.00000 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-0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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=-7.925159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103205 6.706993 2 9 0 -1.697898 11.030897 3.033314 3 9 0 2.321174 9.169564 -0.074201 4 8 0 1.177291 8.315292 4.492408 5 7 0 1.079641 11.286687 4.980748 6 7 0 2.365474 11.070319 5.325364 7 7 0 2.158523 13.025103 4.211841 8 7 0 -0.480522 7.326309 6.511778 9 7 0 3.577085 4.015039 12.028562 10 6 0 2.968300 12.140104 4.843969 11 6 0 0.977200 12.448405 4.315612 12 6 0 0.046916 10.313816 5.240872 13 6 0 0.063476 9.133613 4.239532 14 6 0 -1.258149 8.319290 4.395903 15 6 0 -1.262553 7.089618 3.487108 16 6 0 -1.427921 7.895404 5.824344 17 6 0 -2.170531 7.374861 8.072308 18 6 0 -0.877211 7.027839 7.795480 19 6 0 2.820748 4.525171 11.313048 20 6 0 0.069094 6.385301 8.712483 21 6 0 -0.209407 6.270643 10.078576 22 6 0 0.686336 5.659744 10.934051 23 6 0 1.889815 5.153204 10.432542 24 6 0 2.181405 5.264916 9.070378 25 6 0 1.275734 5.875557 8.223217 26 6 0 0.192780 9.629640 2.811919 27 6 0 1.221346 9.171546 1.995041 28 6 0 1.317737 9.627870 0.693659 29 6 0 0.424135 10.533347 0.153395 30 6 0 -0.604218 11.000355 0.960188 31 6 0 -0.697884 10.542422 2.259052 32 1 0 4.029007 12.289445 4.960055 33 1 0 0.037405 12.824336 3.946948 34 1 0 0.991748 7.853994 5.328311 35 1 0 -2.085141 8.975126 4.125335 36 1 0 -2.727359 7.232236 8.982039 37 1 0 -1.127644 6.672352 10.482493 38 1 0 0.464430 5.577784 11.987978 39 1 0 3.110737 4.872444 8.683976 40 1 0 1.494954 5.956814 7.169185 41 1 0 1.937651 8.464628 2.381732 42 1 0 0.534635 10.864775 -0.868141 43 1 0 -1.328738 11.713591 0.596328 44 1 0 -0.907550 10.831538 5.209476 45 1 0 0.199154 9.921062 6.243318 46 1 0 -0.412151 6.452178 3.721675 47 1 0 -2.178098 6.518180 3.627626 48 1 0 -1.197720 7.387446 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626093 5.410559 0.000000 4 O 4.647024 4.215469 4.784576 0.000000 5 N 5.382628 3.401860 5.619264 3.012840 0.000000 6 N 6.202033 4.665409 5.724520 3.113803 1.348681 7 N 7.487708 4.498641 5.767304 4.819114 2.185702 8 N 2.551100 5.225484 7.390684 2.793615 4.523578 9 N 9.328367 12.568301 13.214511 9.002489 10.430042 10 C 7.364430 5.126618 5.781978 4.237983 2.077032 11 C 6.297006 3.287821 5.641589 4.141729 1.342568 12 C 3.966854 2.903772 5.893349 2.414963 1.442450 13 C 3.993455 2.856062 4.868962 1.405055 2.493536 14 C 2.844650 3.066405 5.789331 2.437355 3.822664 15 C 3.752966 3.991131 5.463716 2.909595 5.033113 16 C 1.731159 4.206430 7.104367 2.955924 4.301200 17 C 1.711866 6.243512 9.474280 4.990792 5.951785 18 C 2.538383 6.275047 8.760624 4.097414 5.467154 19 C 8.171580 11.458474 12.308103 7.974152 9.425899 20 C 3.975438 7.546971 9.488403 4.770953 6.242646 21 C 4.688189 8.631995 10.857553 6.108092 7.267062 22 C 6.059615 9.846598 11.669325 6.984822 8.201158 23 C 6.749030 10.107795 11.256503 6.766955 8.246093 24 C 6.283989 9.205523 9.944302 5.592034 7.362111 25 C 4.971899 7.896525 8.988358 4.458804 6.311291 26 C 5.204128 2.363726 3.615442 2.349641 2.869869 27 C 6.352222 3.613472 2.343372 2.640446 3.661741 28 C 7.503066 4.066513 1.344076 4.021577 4.602989 29 C 7.740954 3.611719 2.347437 4.930927 4.929559 30 C 6.833871 2.344125 3.602732 4.781205 4.368327 31 C 5.531249 1.355772 4.055061 3.669369 3.334841 32 H 8.283930 6.172010 6.163934 4.913743 3.115238 33 H 6.208908 2.657523 5.894285 4.682771 2.125880 34 H 4.138692 4.753306 5.717100 0.972602 3.451363 35 H 2.844897 2.359801 6.090117 3.348669 4.011346 36 H 2.442361 7.132807 10.547815 6.047816 6.851434 37 H 4.410463 8.649414 11.383066 6.625186 7.512216 38 H 6.753029 10.705050 12.721814 8.011597 9.059323 39 H 7.106788 9.642587 9.787457 5.758529 7.679958 40 H 4.915185 7.283272 7.966872 3.581684 5.776616 41 H 6.501269 4.497501 2.583724 2.248422 3.931296 42 H 8.764900 4.498127 2.587625 5.970624 5.889359 43 H 7.269948 2.557587 4.499282 5.745264 5.020526 44 H 3.696832 2.323806 6.411245 3.345481 2.051440 45 H 3.624976 3.890329 6.706620 2.569228 2.057734 46 H 4.223781 4.805377 5.409614 2.567401 5.213750 47 H 3.538319 4.576943 6.401314 3.903344 5.931481 48 H 4.648432 3.724836 4.678730 3.271879 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850246 6.688088 0.000000 9 N 9.807030 12.012272 7.606812 0.000000 10 C 1.318932 1.355930 6.152121 10.863042 0.000000 11 C 2.201369 1.318663 5.760553 11.720523 2.082952 12 C 2.440317 3.587320 3.289163 9.910067 3.468046 13 C 3.198289 4.419693 2.953876 9.960634 4.224019 14 C 4.643566 5.818265 2.463259 10.008174 5.715091 15 C 5.691023 6.889048 3.133085 10.287447 6.726708 16 C 4.971811 6.463478 1.301537 8.865644 6.189134 17 C 6.463548 8.097478 2.300813 7.744381 7.716043 18 C 5.740917 7.617436 1.376349 6.843735 7.045185 19 C 8.882488 11.095698 6.465056 1.159414 9.992896 20 C 6.220557 8.289056 2.455743 5.377781 7.515887 21 C 7.229102 9.254642 3.729609 4.819514 8.482306 22 C 7.971900 10.079878 4.867802 3.501348 9.181042 23 C 7.830821 10.036738 5.070826 2.586422 9.011773 24 C 6.910985 9.155676 4.228668 3.501567 8.108635 25 C 6.047366 8.245390 2.849235 4.820622 7.316328 26 C 3.621265 4.165705 4.409946 11.310339 4.258541 27 C 4.000677 4.543391 5.167414 11.524349 4.469963 28 C 4.962974 4.962431 6.510102 12.848680 5.124525 29 C 5.550351 5.068327 7.178616 13.908595 5.572784 30 C 5.280032 4.722880 6.658384 13.739973 5.398673 31 C 4.366361 4.258657 5.336320 12.503017 4.761858 32 H 2.094531 2.144697 6.883053 10.891915 1.077440 33 H 3.224362 2.147002 6.088917 12.467780 3.140536 34 H 3.497410 5.417401 1.961282 8.143397 4.744690 35 H 5.063386 5.866727 3.314892 10.914407 6.005896 36 H 7.351129 8.954548 3.340556 7.705691 8.582035 37 H 7.624956 9.511961 4.075905 5.620153 8.858105 38 H 8.841512 10.899579 5.825722 3.483165 10.018497 39 H 7.088677 9.347328 4.861794 3.484090 8.220999 40 H 5.505035 7.690703 2.492029 5.631989 6.768343 41 H 3.954444 4.918945 4.919412 10.749322 4.542463 42 H 6.461712 5.754150 8.247089 14.916445 6.338563 43 H 6.035295 5.191627 7.413518 14.629790 6.057136 44 H 3.283768 3.899719 3.763638 10.633745 4.107086 45 H 2.618467 4.195365 2.695696 8.930878 3.814511 46 H 5.622655 7.074742 2.924629 9.531948 6.711148 47 H 6.651942 7.841405 3.442843 10.486352 7.718221 48 H 5.879873 6.795543 4.132808 11.228155 6.761086 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439263 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866814 3.896903 2.549982 1.529058 0.000000 16 C 5.365696 2.892110 2.503808 1.499649 2.477763 17 C 7.054206 4.644520 4.772229 3.903888 4.682932 18 C 6.703049 4.263529 4.238389 3.656513 4.326011 19 C 10.730350 8.835942 8.881155 8.881421 9.192120 20 C 7.544426 5.242690 5.249813 4.912713 5.438188 21 C 8.531385 6.310018 6.508878 6.131035 6.725123 22 C 9.485476 7.381160 7.567846 7.321311 7.829410 23 C 9.563977 7.548617 7.585020 7.508315 7.869319 24 C 8.698300 6.686744 6.541369 6.558235 6.809059 25 C 7.652505 5.486577 5.287177 5.200070 5.508863 26 C 3.289658 2.527684 1.516853 2.516191 3.004261 27 C 4.022743 3.635860 2.525835 3.555049 3.567974 28 C 4.603253 4.771023 3.793505 4.696188 4.572087 29 C 4.614909 5.106164 4.334264 5.072573 5.081124 30 C 3.982036 4.384013 3.832055 4.406799 4.702403 31 C 3.266209 3.081922 2.546903 3.134062 3.707941 32 H 3.123155 4.454100 5.118971 6.635843 7.563622 33 H 1.077243 2.824366 3.702394 4.709083 5.898163 34 H 4.704719 2.636489 1.919518 2.479500 3.009347 35 H 4.634416 2.753576 2.157479 1.089607 2.153863 36 H 7.918820 5.584717 5.821972 4.936892 5.688608 37 H 8.707673 6.489564 6.815506 6.306823 7.009117 38 H 10.311817 8.253954 8.534817 8.253650 8.805277 39 H 9.001653 7.130953 6.869966 7.025346 7.144856 40 H 7.109972 4.979827 4.552367 4.566395 4.737592 41 H 4.531318 3.894748 2.722406 3.780364 3.654287 42 H 5.438294 6.153167 5.413616 6.115858 6.037374 43 H 4.437384 5.042180 4.676268 5.095393 5.453633 44 H 2.639230 1.086291 2.183262 2.663872 4.134555 45 H 3.272440 1.087349 2.157230 2.846463 4.213117 46 H 6.183672 4.175039 2.772091 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818376 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466029 4.218368 0.000000 21 C 4.714140 3.015032 2.496365 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195467 4.257322 1.427008 2.791360 24 C 5.521180 4.938356 3.753451 2.446539 2.417687 25 C 4.140546 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722773 10.258217 6.734811 27 C 4.828117 7.187912 6.530276 10.534331 7.363074 28 C 6.071574 8.466908 7.874886 11.877206 8.739274 29 C 6.522922 8.911650 8.507852 12.898828 9.517894 30 C 5.829170 8.135097 7.910539 12.682276 9.047107 31 C 4.500107 6.782041 6.560220 11.426414 7.714705 32 H 7.059224 8.501384 7.732730 10.104670 8.038690 33 H 5.474136 7.182643 7.017628 11.440392 8.010774 34 H 2.470336 4.214155 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326776 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825388 2.718478 2.721971 4.570559 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157532 5.876055 4.619403 2.667716 3.397226 40 H 3.756318 4.032651 2.677033 4.580276 2.144399 41 H 4.847955 7.102634 6.268691 9.801407 6.920514 42 H 7.580115 9.971412 9.579859 13.921144 10.586348 43 H 6.474607 8.684669 8.601624 13.555062 9.809004 44 H 3.044623 4.662569 4.599616 9.535411 5.744033 45 H 2.631768 3.929855 3.455215 7.854334 4.314545 46 H 2.745161 4.782390 4.140478 8.473131 5.014403 47 H 2.699089 4.526495 4.395801 9.382231 5.560872 48 H 3.427878 5.713612 5.374973 10.150556 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015542 9.053877 8.999572 7.885033 6.674434 27 C 8.706654 9.618985 9.369383 8.139033 7.046750 28 C 10.083641 11.000469 10.732929 9.484235 8.412840 29 C 10.820408 11.833988 11.694229 10.505091 9.356402 30 C 10.279643 11.387081 11.407667 10.316499 9.085669 31 C 8.923658 10.050484 10.126490 9.084962 7.825987 32 H 8.966013 9.529691 9.243927 8.345801 7.704979 33 H 8.978234 10.028564 10.214725 9.380357 8.252604 34 H 5.149251 6.027631 5.844139 4.703369 3.517861 35 H 6.802477 8.064209 8.377841 7.511493 6.139662 36 H 2.909835 4.235138 5.267317 5.289056 4.294315 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286425 9.087096 8.705364 7.418595 6.423735 42 H 11.894967 12.899887 12.734362 11.525816 10.396841 43 H 10.990523 12.148172 12.253524 11.212316 9.951651 44 H 6.708003 7.877733 8.206652 7.445501 6.197670 45 H 5.310526 6.356033 6.568135 5.796661 4.630890 46 H 6.362724 7.338460 7.212636 6.061745 4.842038 47 H 6.749205 7.894665 8.044747 7.085160 5.784581 48 H 7.780696 8.868328 8.852757 7.736744 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138646 5.137661 5.712889 6.259629 6.255195 33 H 3.393894 4.307496 4.737144 4.448509 3.557994 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949830 4.038916 36 H 7.234994 8.256593 9.528857 9.938520 9.113536 37 H 8.326270 9.154264 10.513622 11.135778 10.472816 38 H 10.034510 10.646447 12.028840 12.830299 12.335252 39 H 8.101014 8.172755 9.469641 10.584633 10.536085 40 H 5.845603 6.097633 7.445838 8.444679 8.270156 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197661 5.176227 5.237008 4.263445 45 H 3.443757 4.433339 5.668854 6.124758 5.451765 46 H 3.360039 3.611722 4.716610 5.485246 5.324342 47 H 3.995951 4.611063 5.522608 5.912991 5.448139 48 H 2.664144 3.038879 3.795286 4.214906 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717605 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388300 5.246259 0.000000 35 H 2.804266 7.004589 4.399255 3.488744 0.000000 36 H 7.763675 9.348807 8.016711 5.250530 5.199777 37 H 9.098743 9.414887 9.050834 5.696814 6.828838 38 H 10.984107 10.351053 10.832961 7.057646 8.936633 39 H 9.377307 8.350012 9.752814 4.963894 8.038057 40 H 7.067231 7.169651 7.724644 2.690971 5.585008 41 H 3.358322 5.064656 5.006785 3.154352 4.414025 42 H 3.376736 6.943211 5.222278 6.904329 5.947167 43 H 2.129381 6.933913 3.785070 6.532442 4.530477 44 H 2.971961 5.153377 2.541292 3.533726 2.451193 45 H 4.130998 4.682282 3.705196 2.395457 3.255557 46 H 4.353275 7.438491 6.391967 2.552901 3.054031 47 H 4.500950 8.579686 6.691638 3.837272 2.508573 48 H 3.199567 7.595273 5.774925 3.652594 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175889 8.844807 10.138255 7.348346 5.422621 42 H 10.993724 12.213782 13.900971 11.566644 9.466198 43 H 9.610350 11.099134 13.062667 11.485655 9.182383 44 H 5.522582 6.719522 8.685180 7.983081 5.777146 45 H 4.826475 5.503192 7.206633 6.318439 4.272188 46 H 5.800009 6.802137 8.358513 6.287348 3.970865 47 H 5.429668 6.936600 8.818321 7.499793 5.133136 48 H 6.718200 8.072398 9.857014 7.990532 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246473 4.715565 0.000000 45 H 4.478327 7.181642 6.118505 1.767085 0.000000 46 H 3.371494 6.436911 6.187922 4.651641 4.331920 47 H 4.720202 6.816431 6.074740 4.766718 4.906402 48 H 3.315799 5.103998 4.705284 4.427656 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389085 0.0704139 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493346372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6094825454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2681 2541. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000099 0.000005712 0.000002195 2 9 0.000002873 0.000004321 0.000002038 3 9 -0.000002801 -0.000002399 -0.000001247 4 8 -0.000001121 -0.000001284 -0.000000653 5 7 0.000004868 -0.000001313 0.000000248 6 7 0.000004575 -0.000003711 -0.000001102 7 7 0.000007444 -0.000002906 -0.000000239 8 7 -0.000001528 0.000001318 0.000000264 9 7 -0.000003710 -0.000007416 -0.000003400 10 6 0.000006245 -0.000004882 -0.000000968 11 6 0.000006427 -0.000000983 0.000000318 12 6 0.000003092 0.000000572 0.000000624 13 6 0.000000357 0.000000757 0.000000380 14 6 -0.000001188 0.000003162 0.000001139 15 6 -0.000004043 0.000003416 0.000000854 16 6 -0.000000839 0.000003093 0.000001183 17 6 -0.000000334 0.000004067 0.000001562 18 6 -0.000001043 0.000001731 0.000000372 19 6 -0.000003078 -0.000006019 -0.000002501 20 6 -0.000001603 -0.000000257 -0.000000235 21 6 -0.000000931 0.000000005 -0.000000124 22 6 -0.000001415 -0.000001842 -0.000000878 23 6 -0.000002675 -0.000003972 -0.000001960 24 6 -0.000003483 -0.000004216 -0.000002113 25 6 -0.000002852 -0.000002398 -0.000001284 26 6 0.000000251 0.000000797 0.000000359 27 6 -0.000001238 -0.000000857 -0.000000558 28 6 -0.000001308 -0.000000829 -0.000000359 29 6 -0.000000036 0.000001020 0.000000346 30 6 0.000001366 0.000002781 0.000001140 31 6 0.000001380 0.000002647 0.000001259 32 1 0.000006618 -0.000006680 -0.000001810 33 1 0.000006837 0.000000881 0.000001169 34 1 -0.000001309 -0.000001193 -0.000000624 35 1 -0.000000137 0.000004784 0.000001817 36 1 0.000000123 0.000004862 0.000001927 37 1 0.000000173 0.000001598 0.000000630 38 1 -0.000000789 -0.000001699 -0.000000701 39 1 -0.000004451 -0.000005867 -0.000002798 40 1 -0.000003543 -0.000002538 -0.000001384 41 1 -0.000002338 -0.000002235 -0.000001167 42 1 -0.000000191 0.000001059 0.000000372 43 1 0.000002409 0.000004172 0.000001912 44 1 0.000004049 0.000002338 0.000001389 45 1 0.000003143 0.000000080 0.000000392 46 1 -0.000005085 0.000001772 0.000000061 47 1 -0.000005011 0.000005047 0.000001332 48 1 -0.000004250 0.000003501 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000038 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= -2.64D-11 DEPred=-7.93D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.77441555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 -0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 -0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 -0.00000 0.00000 0.00000 0.00000 -3.12099 D5 1.24383 -0.00000 0.00000 -0.00000 -0.00000 1.24383 D6 -0.85098 0.00000 0.00000 -0.00000 -0.00000 -0.85098 D7 -2.93425 -0.00000 0.00000 -0.00000 -0.00000 -2.93425 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34738 0.00000 0.00000 0.00002 0.00002 -1.34736 D15 2.79721 0.00000 0.00000 0.00002 0.00002 2.79723 D16 0.75024 0.00000 0.00000 0.00002 0.00002 0.75026 D17 1.70800 0.00000 0.00000 0.00002 0.00002 1.70801 D18 -0.43060 0.00000 0.00000 0.00002 0.00002 -0.43058 D19 -2.47757 0.00000 0.00000 0.00002 0.00002 -2.47755 D20 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13426 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 0.00000 0.00000 0.00000 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D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 0.00000 0.00000 -3.12362 D88 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D89 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D90 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D91 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.101823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103210 6.706991 2 9 0 -1.697896 11.030891 3.033319 3 9 0 2.321187 9.169580 -0.074197 4 8 0 1.177294 8.315285 4.492406 5 7 0 1.079634 11.286686 4.980747 6 7 0 2.365474 11.070319 5.325336 7 7 0 2.158493 13.025121 4.211849 8 7 0 -0.480522 7.326300 6.511774 9 7 0 3.577077 4.015034 12.028566 10 6 0 2.968286 12.140116 4.843948 11 6 0 0.977175 12.448414 4.315630 12 6 0 0.046918 10.313807 5.240874 13 6 0 0.063480 9.133606 4.239532 14 6 0 -1.258146 8.319281 4.395898 15 6 0 -1.262545 7.089610 3.487104 16 6 0 -1.427919 7.895397 5.824340 17 6 0 -2.170528 7.374869 8.072308 18 6 0 -0.877210 7.027838 7.795478 19 6 0 2.820742 4.525166 11.313050 20 6 0 0.069093 6.385300 8.712482 21 6 0 -0.209392 6.270676 10.078581 22 6 0 0.686349 5.659776 10.934057 23 6 0 1.889811 5.153201 10.432543 24 6 0 2.181386 5.264879 9.070373 25 6 0 1.275717 5.875521 8.223211 26 6 0 0.192785 9.629638 2.811921 27 6 0 1.221353 9.171550 1.995043 28 6 0 1.317747 9.627881 0.693663 29 6 0 0.424145 10.533358 0.153402 30 6 0 -0.604211 11.000361 0.960194 31 6 0 -0.697879 10.542422 2.259056 32 1 0 4.028993 12.289461 4.960017 33 1 0 0.037372 12.824345 3.946987 34 1 0 0.991752 7.853985 5.328307 35 1 0 -2.085137 8.975117 4.125328 36 1 0 -2.727353 7.232249 8.982041 37 1 0 -1.127616 6.672415 10.482501 38 1 0 0.464455 5.577843 11.987989 39 1 0 3.110705 4.872379 8.683968 40 1 0 1.494925 5.956752 7.169175 41 1 0 1.937660 8.464632 2.381732 42 1 0 0.534646 10.864792 -0.868132 43 1 0 -1.328732 11.713598 0.596337 44 1 0 -0.907552 10.831522 5.209485 45 1 0 0.199164 9.921051 6.243318 46 1 0 -0.412146 6.452169 3.721676 47 1 0 -2.178092 6.518173 3.627617 48 1 0 -1.197705 7.387437 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626094 5.410560 0.000000 4 O 4.647023 4.215468 4.784577 0.000000 5 N 5.382616 3.401849 5.619257 3.012846 0.000000 6 N 6.202033 4.665390 5.724485 3.113801 1.348681 7 N 7.487690 4.498624 5.767309 4.819131 2.185702 8 N 2.551100 5.225480 7.390688 2.793617 4.523582 9 N 9.328367 12.568296 13.214518 9.002490 10.430048 10 C 7.364423 5.126598 5.781952 4.237991 2.077032 11 C 6.296982 3.287810 5.641605 4.141746 1.342568 12 C 3.966842 2.903771 5.893347 2.414963 1.442451 13 C 3.993450 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789333 2.437355 3.822663 15 C 3.752973 3.991134 5.463724 2.909592 5.033112 16 C 1.731160 4.206425 7.104370 2.955925 4.301199 17 C 1.711866 6.243500 9.474283 4.990791 5.951774 18 C 2.538383 6.275039 8.760627 4.097413 5.467151 19 C 8.171579 11.458469 12.308109 7.974153 9.425905 20 C 3.975438 7.546964 9.488407 4.770953 6.242646 21 C 4.688188 8.631976 10.857549 6.108083 7.267039 22 C 6.059615 9.846581 11.669322 6.984814 8.201140 23 C 6.749029 10.107789 11.256508 6.766955 8.246097 24 C 6.283988 9.205528 9.944315 5.592044 7.362138 25 C 4.971898 7.896531 8.988371 4.458816 6.311318 26 C 5.204124 2.363726 3.615442 2.349641 2.869863 27 C 6.352222 3.613472 2.343372 2.640446 3.661736 28 C 7.503065 4.066513 1.344076 4.021578 4.602980 29 C 7.740951 3.611719 2.347437 4.930927 4.929547 30 C 6.833865 2.344126 3.602732 4.781205 4.368313 31 C 5.531242 1.355772 4.055061 3.669369 3.334829 32 H 8.283928 6.171987 6.163893 4.913749 3.115238 33 H 6.208874 2.657521 5.894323 4.682791 2.125880 34 H 4.138693 4.753305 5.717101 0.972602 3.451371 35 H 2.844896 2.359798 6.090116 3.348669 4.011343 36 H 2.442362 7.132794 10.547817 6.047815 6.851421 37 H 4.410462 8.649384 11.383055 6.625169 7.512173 38 H 6.753029 10.705027 12.721807 8.011585 9.059292 39 H 7.106787 9.642600 9.787478 5.758547 7.680002 40 H 4.915183 7.283289 7.966894 3.581711 5.776667 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889346 43 H 7.269940 2.557587 4.499282 5.745263 5.020511 44 H 3.696808 2.323809 6.411248 3.345480 2.051440 45 H 3.624971 3.890331 6.706615 2.569225 2.057735 46 H 4.223785 4.805381 5.409629 2.567401 5.213754 47 H 3.538331 4.576943 6.401320 3.903343 5.931481 48 H 4.648439 3.724842 4.678733 3.271872 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850259 6.688095 0.000000 9 N 9.807055 12.012290 7.606812 0.000000 10 C 1.318932 1.355930 6.152134 10.863072 0.000000 11 C 2.201369 1.318663 5.760554 11.720528 2.082952 12 C 2.440317 3.587320 3.289160 9.910061 3.468047 13 C 3.198281 4.419698 2.953875 9.960632 4.224017 14 C 4.643563 5.818266 2.463258 10.008174 5.715090 15 C 5.691016 6.889053 3.133083 10.287445 6.726706 16 C 4.971817 6.463477 1.301537 8.865643 6.189138 17 C 6.463553 8.097463 2.300814 7.744380 7.716042 18 C 5.740928 7.617433 1.376349 6.843734 7.045194 19 C 8.882512 11.095714 6.465056 1.159414 9.992924 20 C 6.220573 8.289059 2.455743 5.377781 7.515902 21 C 7.229097 9.254617 3.729606 4.819514 8.482296 22 C 7.971900 10.079860 4.867800 3.501348 9.181039 23 C 7.830844 10.036750 5.070825 2.586423 9.011797 24 C 6.911030 9.155716 4.228669 3.501567 8.108685 25 C 6.047411 8.245429 2.849238 4.820622 7.316377 26 C 3.621242 4.165706 4.409946 11.310339 4.258525 27 C 4.000648 4.543398 5.167416 11.524352 4.469946 28 C 4.962938 4.962432 6.510105 12.848683 5.124497 29 C 5.550314 5.068317 7.178617 13.908597 5.572750 30 C 5.279999 4.722864 6.658383 13.739972 5.398641 31 C 4.366335 4.258645 5.336319 12.503014 4.761834 32 H 2.094531 2.144697 6.883070 10.891958 1.077440 33 H 3.224362 2.147002 6.088912 12.467774 3.140536 34 H 3.497418 5.417418 1.961284 8.143397 4.744704 35 H 5.063381 5.866721 3.314892 10.914406 6.005890 36 H 7.351133 8.954528 3.340556 7.705689 8.582032 37 H 7.624932 9.511911 4.075901 5.620154 8.858072 38 H 8.841500 10.899544 5.825720 3.483165 10.018479 39 H 7.088740 9.347392 4.861797 3.484090 8.221073 40 H 5.505103 7.690769 2.492033 5.631990 6.768417 41 H 3.954420 4.918959 4.919416 10.749326 4.542453 42 H 6.461673 5.754139 8.247091 14.916447 6.338526 43 H 6.035262 5.191604 7.413517 14.629788 6.057101 44 H 3.283770 3.899716 3.763628 10.633733 4.107086 45 H 2.618474 4.195365 2.695696 8.930869 3.814515 46 H 5.622651 7.074754 2.924624 9.531944 6.711152 47 H 6.651938 7.841407 3.442844 10.486354 7.718220 48 H 5.879858 6.795545 4.132804 11.228150 6.761076 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439271 1.547849 0.000000 14 C 4.696045 2.528894 1.560215 0.000000 15 C 5.866821 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477764 17 C 7.054185 4.644506 4.772224 3.903889 4.682937 18 C 6.703039 4.263519 4.238385 3.656512 4.326012 19 C 10.730354 8.835937 8.881153 8.881420 9.192118 20 C 7.544420 5.242682 5.249810 4.912712 5.438188 21 C 8.531353 6.309992 6.508865 6.131031 6.725128 22 C 9.485450 7.381138 7.567835 7.321308 7.829414 23 C 9.563977 7.548611 7.585018 7.508314 7.869317 24 C 8.698327 6.686755 6.541376 6.558236 6.809053 25 C 7.652532 5.486589 5.287186 5.200072 5.508856 26 C 3.289667 2.527683 1.516853 2.516192 3.004264 27 C 4.022759 3.635859 2.525835 3.555051 3.567979 28 C 4.603265 4.771021 3.793505 4.696190 4.572094 29 C 4.614914 5.106161 4.334264 5.072575 5.081132 30 C 3.982034 4.384011 3.832055 4.406800 4.702410 31 C 3.266208 3.081920 2.546903 3.134062 3.707945 32 H 3.123155 4.454101 5.118966 6.635842 7.563617 33 H 1.077243 2.824365 3.702407 4.709086 5.898175 34 H 4.704733 2.636490 1.919519 2.479501 3.009344 35 H 4.634411 2.753578 2.157480 1.089607 2.153863 36 H 7.918794 5.584702 5.821967 4.936893 5.688614 37 H 8.707617 6.489523 6.815485 6.306817 7.009125 38 H 10.311776 8.253923 8.534801 8.253646 8.805283 39 H 9.001701 7.130976 6.869981 7.025349 7.144846 40 H 7.110025 4.979858 4.552388 4.566399 4.737579 41 H 4.531337 3.894746 2.722406 3.780366 3.654291 42 H 5.438298 6.153164 5.413616 6.115860 6.037382 43 H 4.437376 5.042178 4.676268 5.095393 5.453639 44 H 2.639226 1.086291 2.183262 2.663868 4.134552 45 H 3.272437 1.087349 2.157230 2.846468 4.213118 46 H 6.183685 4.175039 2.772093 2.157869 1.088363 47 H 6.752543 4.686161 3.498511 2.163458 1.088352 48 H 5.818384 4.236234 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466030 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140548 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258216 6.734809 27 C 4.828119 7.187912 6.530277 10.534334 7.363076 28 C 6.071576 8.466908 7.874887 11.877209 8.739275 29 C 6.522923 8.911647 8.507851 12.898830 9.517894 30 C 5.829169 8.135091 7.910536 12.682275 9.047105 31 C 4.500105 6.782034 6.560215 11.426412 7.714701 32 H 7.059231 8.501390 7.732745 10.104711 8.038713 33 H 5.474126 7.182610 7.017609 11.440385 8.010758 34 H 2.470338 4.214155 3.203508 7.088257 3.802758 35 H 2.117633 4.259899 4.326775 9.774102 5.691207 36 H 3.478415 1.076108 2.207429 6.598732 2.934297 37 H 4.825384 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756320 4.032647 2.677033 4.580277 2.144399 41 H 4.847959 7.102637 6.268693 9.801412 6.920517 42 H 7.580116 9.971409 9.579859 13.921146 10.586348 43 H 6.474605 8.684661 8.601619 13.555059 9.809000 44 H 3.044611 4.662544 4.599597 9.535398 5.744016 45 H 2.631770 3.929846 3.455208 7.854326 4.314536 46 H 2.745160 4.782393 4.140476 8.473126 5.014400 47 H 2.699092 4.526507 4.395807 9.382233 5.560877 48 H 3.427878 5.713617 5.374973 10.150552 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053867 8.999571 7.885042 6.674444 27 C 8.706646 9.618979 9.369385 8.139045 7.046762 28 C 10.083634 11.000464 10.732931 9.484247 8.412852 29 C 10.820398 11.833980 11.694230 10.505101 9.356412 30 C 10.279630 11.387069 11.407665 10.316507 9.085678 31 C 8.923643 10.050471 10.126487 9.084970 7.825995 32 H 8.966012 9.529698 9.243963 8.345863 7.705037 33 H 8.978191 10.028528 10.214716 9.380374 8.252621 34 H 5.149244 6.027624 5.844139 4.703377 3.517872 35 H 6.802473 8.064205 8.377841 7.511495 6.139665 36 H 2.909837 4.235139 5.267314 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286420 9.087093 8.705368 7.418608 6.423749 42 H 11.894958 12.899879 12.734363 11.525826 10.396853 43 H 10.990508 12.148159 12.253521 11.212323 9.951659 44 H 6.707968 7.877703 8.206638 7.445503 6.197674 45 H 5.310499 6.356009 6.568127 5.796670 4.630903 46 H 6.362727 7.338462 7.212632 6.061735 4.842027 47 H 6.749220 7.894678 8.044750 7.085153 5.784573 48 H 7.780698 8.868329 8.852753 7.736736 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138625 5.137634 5.712850 6.259583 6.255154 33 H 3.393918 4.307529 4.737179 4.448539 3.558016 34 H 3.181744 3.591566 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949829 4.038915 36 H 7.234989 8.256592 9.528856 9.938517 9.113530 37 H 8.326249 9.154249 10.513607 11.135759 10.472793 38 H 10.034495 10.646436 12.028829 12.830285 12.335235 39 H 8.101031 8.172774 9.469660 10.584651 10.536102 40 H 5.845624 6.097656 7.445860 8.444700 8.270176 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898893 4.197664 5.176230 5.237012 4.263449 45 H 3.443755 4.433336 5.668849 6.124754 5.451763 46 H 3.360046 3.611733 4.716624 5.485259 5.324352 47 H 3.995953 4.611067 5.522614 5.912996 5.448143 48 H 2.664146 3.038880 3.795291 4.214914 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717575 0.000000 33 H 2.932044 4.152755 0.000000 34 H 4.416203 5.388314 5.246272 0.000000 35 H 2.804265 7.004582 4.399251 3.488745 0.000000 36 H 7.763667 9.348812 8.016671 5.250530 5.199778 37 H 9.098718 9.414863 9.050767 5.696800 6.828831 38 H 10.984089 10.351045 10.832908 7.057636 8.936628 39 H 9.377323 8.350099 9.752852 4.963909 8.038061 40 H 7.067250 7.169733 7.724687 2.690997 5.585013 41 H 3.358322 5.064637 5.006817 3.154353 4.414025 42 H 3.376736 6.943160 5.222308 6.904330 5.947166 43 H 2.129381 6.933869 3.785083 6.532442 4.530475 44 H 2.971965 5.153378 2.541284 3.533724 2.451192 45 H 4.130997 4.682288 3.705190 2.395455 3.255565 46 H 4.353283 7.438494 6.391984 2.552897 3.054031 47 H 4.500952 8.579683 6.691643 3.837271 2.508572 48 H 3.199573 7.595259 5.774943 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686195 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175891 8.844796 10.138248 7.348367 5.422645 42 H 10.993722 12.213763 13.900957 11.566664 9.466219 43 H 9.610341 11.099108 13.062647 11.485671 9.182402 44 H 5.522555 6.719471 8.685140 7.983095 5.777167 45 H 4.826465 5.503149 7.206600 6.318459 4.272221 46 H 5.800013 6.802144 8.358517 6.287333 3.970844 47 H 5.429682 6.936622 8.818339 7.499780 5.133116 48 H 6.718207 8.072403 9.857017 7.990521 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246477 4.715568 0.000000 45 H 4.478323 7.181638 6.118503 1.767085 0.000000 46 H 3.371505 6.436925 6.187932 4.651638 4.331919 47 H 4.720206 6.816437 6.074744 4.766714 4.906406 48 H 3.315797 5.104007 4.705294 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6498169627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6099648598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000023 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3105 1730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2747 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000078 0.000005692 0.000002253 2 9 0.000002973 0.000004255 0.000001968 3 9 -0.000002695 -0.000002467 -0.000001314 4 8 -0.000001029 -0.000001385 -0.000000660 5 7 0.000004663 -0.000001270 -0.000000020 6 7 0.000004416 -0.000003699 -0.000000729 7 7 0.000007512 -0.000003178 -0.000000378 8 7 -0.000001422 0.000001242 0.000000393 9 7 -0.000003641 -0.000007475 -0.000003318 10 6 0.000006309 -0.000004542 -0.000001168 11 6 0.000006438 -0.000001094 0.000000600 12 6 0.000003286 0.000000692 0.000000605 13 6 0.000000105 0.000000820 0.000000270 14 6 -0.000001064 0.000003219 0.000000993 15 6 -0.000004070 0.000003376 0.000000777 16 6 -0.000000892 0.000003235 0.000001094 17 6 -0.000000185 0.000004019 0.000001534 18 6 -0.000001106 0.000001707 0.000000581 19 6 -0.000003102 -0.000005967 -0.000002589 20 6 -0.000001664 -0.000000237 -0.000000303 21 6 -0.000000841 -0.000000041 -0.000000186 22 6 -0.000001518 -0.000001857 -0.000000857 23 6 -0.000002737 -0.000003968 -0.000001852 24 6 -0.000003380 -0.000004203 -0.000002141 25 6 -0.000003058 -0.000002274 -0.000001270 26 6 0.000000045 0.000000911 0.000000304 27 6 -0.000001372 -0.000000844 -0.000000354 28 6 -0.000001365 -0.000000700 -0.000000545 29 6 -0.000000145 0.000001056 0.000000414 30 6 0.000001322 0.000002715 0.000001379 31 6 0.000001535 0.000002577 0.000001137 32 1 0.000006600 -0.000006740 -0.000001771 33 1 0.000006894 0.000000920 0.000001176 34 1 -0.000001359 -0.000001192 -0.000000598 35 1 -0.000000090 0.000004756 0.000001840 36 1 0.000000128 0.000004870 0.000001852 37 1 0.000000173 0.000001526 0.000000622 38 1 -0.000000776 -0.000001737 -0.000000769 39 1 -0.000004407 -0.000005848 -0.000002791 40 1 -0.000003499 -0.000002512 -0.000001405 41 1 -0.000002266 -0.000002311 -0.000001149 42 1 -0.000000179 0.000001044 0.000000371 43 1 0.000002448 0.000004155 0.000001889 44 1 0.000004144 0.000002358 0.000001430 45 1 0.000003128 0.000000063 0.000000405 46 1 -0.000005056 0.000001766 0.000000072 47 1 -0.000005025 0.000005057 0.000001354 48 1 -0.000004255 0.000003512 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007512 RMS 0.000002802 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 0.000000057 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= 7.28D-12 DEPred=-1.10D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.82733099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 -0.00000 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D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.726259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103196 6.706993 2 9 0 -1.697897 11.030902 3.033315 3 9 0 2.321166 9.169555 -0.074204 4 8 0 1.177289 8.315293 4.492407 5 7 0 1.079649 11.286687 4.980747 6 7 0 2.365480 11.070315 5.325367 7 7 0 2.158539 13.025095 4.211834 8 7 0 -0.480521 7.326316 6.511782 9 7 0 3.577088 4.015045 12.028566 10 6 0 2.968311 12.140096 4.843967 11 6 0 0.977213 12.448402 4.315606 12 6 0 0.046920 10.313820 5.240871 13 6 0 0.063475 9.133616 4.239533 14 6 0 -1.258151 8.319295 4.395906 15 6 0 -1.262560 7.089625 3.487110 16 6 0 -1.427921 7.895408 5.824347 17 6 0 -2.170535 7.374851 8.072307 18 6 0 -0.877212 7.027838 7.795481 19 6 0 2.820751 4.525176 11.313051 20 6 0 0.069093 6.385302 8.712484 21 6 0 -0.209419 6.270618 10.078572 22 6 0 0.686324 5.659721 10.934048 23 6 0 1.889817 5.153208 10.432544 24 6 0 2.181419 5.264945 9.070385 25 6 0 1.275747 5.875583 8.223224 26 6 0 0.192778 9.629640 2.811919 27 6 0 1.221341 9.171544 1.995040 28 6 0 1.317731 9.627865 0.693656 29 6 0 0.424129 10.533342 0.153393 30 6 0 -0.604222 11.000354 0.960186 31 6 0 -0.697886 10.542423 2.259051 32 1 0 4.029018 12.289433 4.960055 33 1 0 0.037421 12.824335 3.946938 34 1 0 0.991747 7.853998 5.328312 35 1 0 -2.085142 8.975134 4.125340 36 1 0 -2.727365 7.232220 8.982035 37 1 0 -1.127668 6.672306 10.482486 38 1 0 0.464408 5.577741 11.987972 39 1 0 3.110761 4.872493 8.683987 40 1 0 1.494977 5.956859 7.169195 41 1 0 1.937646 8.464624 2.381730 42 1 0 0.534628 10.864768 -0.868144 43 1 0 -1.328740 11.713591 0.596327 44 1 0 -0.907545 10.831546 5.209475 45 1 0 0.199156 9.921067 6.243317 46 1 0 -0.412158 6.452183 3.721673 47 1 0 -2.178105 6.518187 3.627631 48 1 0 -1.197730 7.387453 2.442138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849605 0.000000 3 F 8.626092 5.410559 0.000000 4 O 4.647026 4.215468 4.784575 0.000000 5 N 5.382642 3.401863 5.619265 3.012838 0.000000 6 N 6.202043 4.665413 5.724528 3.113802 1.348681 7 N 7.487724 4.498645 5.767301 4.819109 2.185702 8 N 2.551100 5.225484 7.390683 2.793614 4.523575 9 N 9.328368 12.568303 13.214513 9.002491 10.430039 10 C 7.364442 5.126624 5.781983 4.237980 2.077032 11 C 6.297022 3.287825 5.641585 4.141725 1.342568 12 C 3.966866 2.903772 5.893350 2.414963 1.442450 13 C 3.993459 2.856061 4.868962 1.405055 2.493536 14 C 2.844649 3.066405 5.789329 2.437354 3.822664 15 C 3.752959 3.991129 5.463713 2.909596 5.033112 16 C 1.731160 4.206431 7.104366 2.955924 4.301202 17 C 1.711866 6.243519 9.474280 4.990795 5.951797 18 C 2.538384 6.275051 8.760623 4.097415 5.467159 19 C 8.171581 11.458476 12.308104 7.974154 9.425897 20 C 3.975439 7.546974 9.488403 4.770955 6.242648 21 C 4.688188 8.632005 10.857558 6.108101 7.267081 22 C 6.059615 9.846607 11.669330 6.984829 8.201173 23 C 6.749030 10.107797 11.256504 6.766957 8.246092 24 C 6.283990 9.205518 9.944296 5.592028 7.362093 25 C 4.971900 7.896519 8.988352 4.458797 6.311272 26 C 5.204132 2.363726 3.615442 2.349641 2.869870 27 C 6.352223 3.613472 2.343372 2.640445 3.661742 28 C 7.503067 4.066513 1.344076 4.021577 4.602990 29 C 7.740956 3.611719 2.347437 4.930927 4.929562 30 C 6.833875 2.344125 3.602732 4.781205 4.368330 31 C 5.531254 1.355772 4.055061 3.669369 3.334843 32 H 8.283941 6.172016 6.163941 4.913740 3.115238 33 H 6.208927 2.657525 5.894276 4.682767 2.125880 34 H 4.138694 4.753305 5.717100 0.972602 3.451359 35 H 2.844897 2.359801 6.090117 3.348669 4.011346 36 H 2.442360 7.132815 10.547815 6.047820 6.851449 37 H 4.410462 8.649431 11.383076 6.625200 7.512249 38 H 6.753029 10.705064 12.721823 8.011609 9.059348 39 H 7.106789 9.642576 9.787447 5.758517 7.679927 40 H 4.915187 7.283258 7.966859 3.581666 5.776579 41 H 6.501269 4.497501 2.583724 2.248422 3.931295 42 H 8.764902 4.498127 2.587625 5.970624 5.889362 43 H 7.269952 2.557587 4.499282 5.745263 5.020530 44 H 3.696849 2.323805 6.411244 3.345482 2.051440 45 H 3.624987 3.890328 6.706622 2.569229 2.057734 46 H 4.223775 4.805374 5.409608 2.567401 5.213749 47 H 3.538306 4.576943 6.401311 3.903344 5.931481 48 H 4.648425 3.724832 4.678728 3.271881 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850240 6.688085 0.000000 9 N 9.807023 12.012267 7.606814 0.000000 10 C 1.318932 1.355930 6.152116 10.863034 0.000000 11 C 2.201369 1.318663 5.760551 11.720521 2.082952 12 C 2.440316 3.587320 3.289162 9.910068 3.468046 13 C 3.198291 4.419691 2.953875 9.960636 4.224019 14 C 4.643566 5.818265 2.463259 10.008177 5.715091 15 C 5.691024 6.889046 3.133089 10.287453 6.726707 16 C 4.971811 6.463480 1.301537 8.865645 6.189134 17 C 6.463556 8.097492 2.300813 7.744382 7.716053 18 C 5.740918 7.617440 1.376349 6.843736 7.045187 19 C 8.882482 11.095694 6.465058 1.159414 9.992889 20 C 6.220555 8.289058 2.455744 5.377782 7.515886 21 C 7.229119 9.254664 3.729610 4.819514 8.482325 22 C 7.971913 10.079896 4.867803 3.501349 9.181057 23 C 7.830816 10.036735 5.070827 2.586423 9.011767 24 C 6.910960 9.155652 4.228667 3.501567 8.108607 25 C 6.047341 8.245367 2.849235 4.820622 7.316302 26 C 3.621270 4.165704 4.409946 11.310341 4.258543 27 C 4.000683 4.543388 5.167413 11.524350 4.469966 28 C 4.962981 4.962430 6.510101 12.848681 5.124530 29 C 5.550359 5.068329 7.178615 13.908597 5.572792 30 C 5.280039 4.722884 6.658383 13.739975 5.398681 31 C 4.366367 4.258660 5.336320 12.503018 4.761864 32 H 2.094531 2.144697 6.883046 10.891904 1.077440 33 H 3.224362 2.147002 6.088917 12.467780 3.140536 34 H 3.497406 5.417395 1.961281 8.143399 4.744685 35 H 5.063386 5.866728 3.314892 10.914408 6.005897 36 H 7.351140 8.954567 3.340556 7.705692 8.582050 37 H 7.624988 9.512001 4.075908 5.620153 8.858141 38 H 8.841535 10.899609 5.825724 3.483166 10.018524 39 H 7.088636 9.347288 4.861793 3.484090 8.220954 40 H 5.504990 7.690660 2.492027 5.631990 6.768295 41 H 3.954448 4.918940 4.919411 10.749323 4.542463 42 H 6.461721 5.754153 8.247089 14.916447 6.338572 43 H 6.035302 5.191633 7.413518 14.629792 6.057145 44 H 3.283767 3.899720 3.763640 10.633748 4.107086 45 H 2.618465 4.195366 2.695694 8.930880 3.814510 46 H 5.622655 7.074737 2.924635 9.531956 6.711145 47 H 6.651942 7.841404 3.442846 10.486356 7.718221 48 H 5.879876 6.795541 4.132811 11.228162 6.761087 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866813 3.896903 2.549982 1.529058 0.000000 16 C 5.365699 2.892113 2.503808 1.499649 2.477763 17 C 7.054222 4.644531 4.772233 3.903888 4.682927 18 C 6.703055 4.263535 4.238391 3.656513 4.326011 19 C 10.730349 8.835944 8.881157 8.881423 9.192126 20 C 7.544429 5.242694 5.249815 4.912714 5.438189 21 C 8.531407 6.310035 6.508887 6.131037 6.725121 22 C 9.485494 7.381174 7.567854 7.321313 7.829410 23 C 9.563976 7.548619 7.585022 7.508316 7.869323 24 C 8.698281 6.686734 6.541363 6.558236 6.809068 25 C 7.652487 5.486564 5.287170 5.200070 5.508872 26 C 3.289655 2.527684 1.516853 2.516191 3.004259 27 C 4.022739 3.635861 2.525834 3.555048 3.567972 28 C 4.603249 4.771023 3.793505 4.696187 4.572084 29 C 4.614908 5.106164 4.334264 5.072572 5.081120 30 C 3.982037 4.384014 3.832055 4.406798 4.702399 31 C 3.266210 3.081922 2.546903 3.134062 3.707938 32 H 3.123155 4.454100 5.118971 6.635843 7.563621 33 H 1.077243 2.824366 3.702392 4.709084 5.898161 34 H 4.704715 2.636488 1.919518 2.479501 3.009350 35 H 4.634417 2.753576 2.157478 1.089607 2.153862 36 H 7.918839 5.584731 5.821977 4.936892 5.688601 37 H 8.707711 6.489592 6.815522 6.306827 7.009111 38 H 10.311845 8.253975 8.534828 8.253653 8.805274 39 H 9.001621 7.130933 6.869955 7.025345 7.144868 40 H 7.109936 4.979800 4.552351 4.566394 4.737607 41 H 4.531313 3.894748 2.722406 3.780363 3.654286 42 H 5.438294 6.153168 5.413616 6.115857 6.037370 43 H 4.437387 5.042181 4.676268 5.095392 5.453629 44 H 2.639231 1.086291 2.183262 2.663874 4.134556 45 H 3.272441 1.087349 2.157230 2.846462 4.213117 46 H 6.183668 4.175040 2.772090 2.157869 1.088363 47 H 6.752540 4.686161 3.498510 2.163458 1.088352 48 H 5.818374 4.236235 2.805415 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715928 6.598182 5.684325 0.000000 20 C 3.586476 2.530805 1.466030 4.218369 0.000000 21 C 4.714141 3.015031 2.496365 3.708428 1.398899 22 C 5.964677 4.392366 3.763907 2.446756 2.417186 23 C 6.305753 5.195467 4.257322 1.427009 2.791361 24 C 5.521180 4.938357 3.753451 2.446539 2.417687 25 C 4.140546 3.761309 2.479090 3.709133 1.398285 26 C 3.835225 6.192011 5.722774 10.258219 6.734813 27 C 4.828116 7.187913 6.530277 10.534333 7.363075 28 C 6.071573 8.466909 7.874886 11.877207 8.739274 29 C 6.522922 8.911652 8.507853 12.898830 9.517895 30 C 5.829171 8.135101 7.910541 12.682278 9.047109 31 C 4.500108 6.782046 6.560223 11.426416 7.714707 32 H 7.059223 8.501393 7.732730 10.104660 8.038687 33 H 5.474141 7.182661 7.017637 11.440393 8.010780 34 H 2.470336 4.214157 3.203509 7.088259 3.802759 35 H 2.117633 4.259899 4.326776 9.774103 5.691208 36 H 3.478414 1.076108 2.207430 6.598735 2.934298 37 H 4.825390 2.718475 2.721971 4.570559 2.155810 38 H 6.851479 5.050244 4.634620 2.667539 3.396652 39 H 6.157531 5.876057 4.619403 2.667717 3.397226 40 H 3.756317 4.032653 2.677034 4.580276 2.144399 41 H 4.847954 7.102635 6.268690 9.801409 6.920514 42 H 7.580114 9.971413 9.579860 13.921146 10.586349 43 H 6.474608 8.684673 8.601626 13.555064 9.809006 44 H 3.044629 4.662584 4.599624 9.535414 5.744039 45 H 2.631769 3.929867 3.455221 7.854336 4.314549 46 H 2.745161 4.782387 4.140479 8.473138 5.014406 47 H 2.699088 4.526486 4.395798 9.382235 5.560871 48 H 3.427878 5.713607 5.374973 10.150563 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421651 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015551 9.053885 8.999573 7.885028 6.674428 27 C 8.706661 9.618992 9.369384 8.139028 7.046743 28 C 10.083648 11.000476 10.732930 9.484230 8.412834 29 C 10.820415 11.833996 11.694231 10.505086 9.356396 30 C 10.279652 11.387089 11.407669 10.316493 9.085663 31 C 8.923667 10.050492 10.126492 9.084957 7.825981 32 H 8.966030 9.529705 9.243918 8.345769 7.704949 33 H 8.978256 10.028584 10.214728 9.380343 8.252589 34 H 5.149259 6.027637 5.844141 4.703363 3.517854 35 H 6.802479 8.064210 8.377842 7.511492 6.139661 36 H 2.909832 4.235136 5.267318 5.289058 4.294317 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152063 3.399747 3.862681 39 H 3.863058 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087102 8.705365 7.418590 6.423729 42 H 11.894975 12.899894 12.734363 11.525810 10.396836 43 H 10.990532 12.148181 12.253526 11.212310 9.951645 44 H 6.708021 7.877749 8.206656 7.445493 6.197662 45 H 5.310545 6.356049 6.568138 5.796650 4.630876 46 H 6.362723 7.338461 7.212643 6.061757 4.842050 47 H 6.749197 7.894659 8.044750 7.085170 5.784592 48 H 7.780695 8.868329 8.852762 7.736753 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138650 5.137665 5.712896 6.259639 6.255205 33 H 3.393889 4.307489 4.737136 4.448502 3.557990 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709682 3.938221 4.876685 4.949831 4.038916 36 H 7.234998 8.256594 9.528858 9.938523 9.113541 37 H 8.326284 9.154276 10.513634 11.135791 10.472831 38 H 10.034521 10.646457 12.028850 12.830310 12.335264 39 H 8.101003 8.172744 9.469630 10.584622 10.536075 40 H 5.845588 6.097619 7.445825 8.444666 8.270143 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898890 4.197661 5.176226 5.237008 4.263444 45 H 3.443757 4.433340 5.668855 6.124759 5.451766 46 H 3.360035 3.611717 4.716604 5.485240 5.324336 47 H 3.995950 4.611061 5.522606 5.912988 5.448137 48 H 2.664143 3.038878 3.795284 4.214902 3.949872 31 32 33 34 35 31 C 0.000000 32 H 5.717612 0.000000 33 H 2.932023 4.152755 0.000000 34 H 4.416203 5.388294 5.246255 0.000000 35 H 2.804267 7.004590 4.399256 3.488744 0.000000 36 H 7.763681 9.348820 8.016732 5.250532 5.199777 37 H 9.098758 9.414922 9.050873 5.696826 6.828842 38 H 10.984120 10.351080 10.832990 7.057655 8.936636 39 H 9.377297 8.349961 9.752787 4.963884 8.038055 40 H 7.067217 7.169599 7.724613 2.690953 5.585005 41 H 3.358322 5.064658 5.006777 3.154351 4.414025 42 H 3.376736 6.943222 5.222272 6.904329 5.947167 43 H 2.129381 6.933923 3.785068 6.532442 4.530477 44 H 2.971960 5.153377 2.541293 3.533727 2.451194 45 H 4.130998 4.682281 3.705197 2.395456 3.255555 46 H 4.353271 7.438489 6.391963 2.552904 3.054030 47 H 4.500948 8.579686 6.691638 3.837273 2.508574 48 H 3.199563 7.595276 5.774921 3.652598 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263601 0.000000 38 H 4.686189 2.449339 0.000000 39 H 6.304035 4.943501 4.291489 0.000000 40 H 4.768763 4.285793 4.942308 2.466009 0.000000 41 H 8.175889 8.844818 10.138264 7.348336 5.422607 42 H 10.993727 12.213794 13.900982 11.566634 9.466185 43 H 9.610355 11.099150 13.062679 11.485644 9.182371 44 H 5.522599 6.719552 8.685202 7.983065 5.777126 45 H 4.826489 5.503223 7.206656 6.318418 4.272159 46 H 5.800004 6.802132 8.358511 6.287364 3.970884 47 H 5.429656 6.936585 8.818311 7.499810 5.133157 48 H 6.718194 8.072394 9.857013 7.990545 5.625153 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246472 4.715564 0.000000 45 H 4.478328 7.181643 6.118505 1.767085 0.000000 46 H 3.371490 6.436904 6.187917 4.651643 4.331922 47 H 4.720201 6.816427 6.074738 4.766720 4.906401 48 H 3.315800 5.103994 4.705278 4.427656 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389084 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6490257222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6091736360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000034 -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1268 224. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000141 0.000005720 0.000002160 2 9 0.000002810 0.000004362 0.000002070 3 9 -0.000002832 -0.000002382 -0.000001224 4 8 -0.000001153 -0.000001271 -0.000000598 5 7 0.000004889 -0.000001183 0.000000261 6 7 0.000004886 -0.000003832 -0.000001114 7 7 0.000007225 -0.000003009 -0.000000125 8 7 -0.000001520 0.000001238 0.000000319 9 7 -0.000003688 -0.000007420 -0.000003376 10 6 0.000006195 -0.000004943 -0.000000913 11 6 0.000006449 -0.000000721 0.000000098 12 6 0.000002984 0.000000457 0.000000624 13 6 0.000000526 0.000000713 0.000000386 14 6 -0.000001227 0.000003167 0.000001206 15 6 -0.000004045 0.000003414 0.000000874 16 6 -0.000000973 0.000003123 0.000001106 17 6 -0.000000290 0.000004037 0.000001523 18 6 -0.000001060 0.000001737 0.000000464 19 6 -0.000003142 -0.000005991 -0.000002567 20 6 -0.000001617 -0.000000228 -0.000000249 21 6 -0.000000876 -0.000000023 -0.000000114 22 6 -0.000001377 -0.000001839 -0.000000895 23 6 -0.000002724 -0.000003940 -0.000001958 24 6 -0.000003507 -0.000004225 -0.000002113 25 6 -0.000002818 -0.000002438 -0.000001246 26 6 0.000000243 0.000000833 0.000000386 27 6 -0.000001172 -0.000000884 -0.000000630 28 6 -0.000001345 -0.000000801 -0.000000376 29 6 -0.000000009 0.000001012 0.000000363 30 6 0.000001431 0.000002765 0.000001057 31 6 0.000001385 0.000002662 0.000001235 32 1 0.000006602 -0.000006689 -0.000001816 33 1 0.000006855 0.000000834 0.000001184 34 1 -0.000001287 -0.000001174 -0.000000665 35 1 -0.000000163 0.000004786 0.000001816 36 1 0.000000134 0.000004866 0.000001937 37 1 0.000000163 0.000001632 0.000000646 38 1 -0.000000778 -0.000001683 -0.000000719 39 1 -0.000004456 -0.000005875 -0.000002796 40 1 -0.000003540 -0.000002549 -0.000001389 41 1 -0.000002347 -0.000002230 -0.000001164 42 1 -0.000000197 0.000001051 0.000000402 43 1 0.000002398 0.000004178 0.000001918 44 1 0.000004005 0.000002337 0.000001374 45 1 0.000003157 0.000000077 0.000000426 46 1 -0.000005083 0.000001772 0.000000064 47 1 -0.000005001 0.000005053 0.000001331 48 1 -0.000004249 0.000003504 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007420 RMS 0.000002803 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 0.000000068 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= 2.27D-12 DEPred=-2.73D-11 R=-8.34D-02 Trust test=-8.34D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.02285232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Quartic linear search produced a step of -0.50600. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 -0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 -0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 -0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 -0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 -0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 -0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64354 0.00000 -0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 0.00000 2.12740 A5 2.23740 -0.00000 -0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 -0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 -0.00000 -0.00000 0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 -0.00000 -0.00000 2.13896 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 -0.00000 0.00000 -0.00000 1.87802 A17 1.88560 0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 -0.00000 -0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 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0.00537 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00913 0.00000 0.00000 -0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 -0.00000 0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 -0.00000 0.00000 -0.00000 3.13882 D105 0.02863 -0.00000 -0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 -0.00000 -0.00000 -0.00000 -3.13393 D107 -3.11943 0.00000 -0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 -0.00000 0.00000 0.00119 D109 3.14131 -0.00000 -0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 -0.00000 0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.638937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103201 6.706991 2 9 0 -1.697896 11.030897 3.033319 3 9 0 2.321175 9.169569 -0.074202 4 8 0 1.177292 8.315287 4.492405 5 7 0 1.079642 11.286685 4.980747 6 7 0 2.365478 11.070315 5.325350 7 7 0 2.158516 13.025107 4.211844 8 7 0 -0.480522 7.326307 6.511777 9 7 0 3.577083 4.015043 12.028567 10 6 0 2.968299 12.140104 4.843958 11 6 0 0.977195 12.448407 4.315620 12 6 0 0.046920 10.313812 5.240873 13 6 0 0.063478 9.133610 4.239532 14 6 0 -1.258149 8.319288 4.395901 15 6 0 -1.262554 7.089617 3.487106 16 6 0 -1.427920 7.895402 5.824343 17 6 0 -2.170532 7.374859 8.072307 18 6 0 -0.877212 7.027838 7.795479 19 6 0 2.820747 4.525174 11.313052 20 6 0 0.069093 6.385301 8.712483 21 6 0 -0.209406 6.270647 10.078576 22 6 0 0.686336 5.659750 10.934053 23 6 0 1.889814 5.153206 10.432544 24 6 0 2.181403 5.264913 9.070380 25 6 0 1.275732 5.875553 8.223218 26 6 0 0.192782 9.629639 2.811919 27 6 0 1.221346 9.171547 1.995040 28 6 0 1.317738 9.627874 0.693659 29 6 0 0.424136 10.533352 0.153398 30 6 0 -0.604217 11.000359 0.960191 31 6 0 -0.697882 10.542423 2.259054 32 1 0 4.029007 12.289445 4.960036 33 1 0 0.037397 12.824340 3.946965 34 1 0 0.991749 7.853989 5.328308 35 1 0 -2.085140 8.975125 4.125334 36 1 0 -2.727359 7.232234 8.982037 37 1 0 -1.127643 6.672360 10.482493 38 1 0 0.464431 5.577794 11.987981 39 1 0 3.110734 4.872439 8.683979 40 1 0 1.494952 5.956807 7.169185 41 1 0 1.937652 8.464627 2.381729 42 1 0 0.534636 10.864783 -0.868138 43 1 0 -1.328736 11.713596 0.596334 44 1 0 -0.907548 10.831532 5.209481 45 1 0 0.199161 9.921056 6.243318 46 1 0 -0.412153 6.452175 3.721672 47 1 0 -2.178100 6.518180 3.627623 48 1 0 -1.197719 7.387445 2.442134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647025 4.215468 4.784576 0.000000 5 N 5.382629 3.401856 5.619261 3.012842 0.000000 6 N 6.202038 4.665401 5.724506 3.113802 1.348681 7 N 7.487707 4.498634 5.767306 4.819120 2.185702 8 N 2.551100 5.225482 7.390686 2.793616 4.523578 9 N 9.328368 12.568298 13.214517 9.002490 10.430041 10 C 7.364433 5.126610 5.781967 4.237986 2.077032 11 C 6.297002 3.287817 5.641596 4.141736 1.342568 12 C 3.966854 2.903772 5.893348 2.414963 1.442451 13 C 3.993455 2.856061 4.868962 1.405054 2.493536 14 C 2.844650 3.066404 5.789331 2.437355 3.822663 15 C 3.752965 3.991132 5.463719 2.909594 5.033113 16 C 1.731160 4.206428 7.104368 2.955925 4.301200 17 C 1.711866 6.243509 9.474282 4.990793 5.951785 18 C 2.538383 6.275044 8.760626 4.097414 5.467154 19 C 8.171580 11.458471 12.308108 7.974154 9.425898 20 C 3.975438 7.546968 9.488406 4.770954 6.242645 21 C 4.688188 8.631989 10.857555 6.108092 7.267058 22 C 6.059615 9.846593 11.669327 6.984822 8.201154 23 C 6.749030 10.107792 11.256508 6.766956 8.246092 24 C 6.283989 9.205522 9.944307 5.592036 7.362112 25 C 4.971899 7.896524 8.988363 4.458806 6.311292 26 C 5.204128 2.363726 3.615442 2.349641 2.869867 27 C 6.352223 3.613472 2.343372 2.640446 3.661739 28 C 7.503066 4.066513 1.344076 4.021577 4.602985 29 C 7.740953 3.611719 2.347437 4.930927 4.929554 30 C 6.833870 2.344125 3.602732 4.781205 4.368322 31 C 5.531248 1.355772 4.055061 3.669369 3.334836 32 H 8.283935 6.172000 6.163917 4.913745 3.115238 33 H 6.208900 2.657522 5.894301 4.682779 2.125880 34 H 4.138694 4.753305 5.717101 0.972602 3.451365 35 H 2.844897 2.359800 6.090116 3.348669 4.011344 36 H 2.442361 7.132804 10.547816 6.047817 6.851434 37 H 4.410462 8.649406 11.383066 6.625185 7.512210 38 H 6.753029 10.705044 12.721816 8.011597 9.059318 39 H 7.106788 9.642587 9.787464 5.758532 7.679961 40 H 4.915185 7.283273 7.966878 3.581688 5.776620 41 H 6.501270 4.497501 2.583724 2.248423 3.931295 42 H 8.764899 4.498128 2.587625 5.970624 5.889354 43 H 7.269946 2.557587 4.499282 5.745263 5.020520 44 H 3.696828 2.323807 6.411246 3.345481 2.051440 45 H 3.624980 3.890330 6.706618 2.569227 2.057734 46 H 4.223780 4.805378 5.409618 2.567401 5.213751 47 H 3.538318 4.576943 6.401316 3.903344 5.931481 48 H 4.648431 3.724838 4.678731 3.271877 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850249 6.688089 0.000000 9 N 9.807036 12.012275 7.606813 0.000000 10 C 1.318932 1.355930 6.152124 10.863050 0.000000 11 C 2.201369 1.318663 5.760552 11.720521 2.082952 12 C 2.440317 3.587320 3.289160 9.910062 3.468047 13 C 3.198286 4.419695 2.953875 9.960634 4.224018 14 C 4.643565 5.818265 2.463259 10.008175 5.715090 15 C 5.691020 6.889049 3.133086 10.287451 6.726707 16 C 4.971814 6.463479 1.301537 8.865644 6.189136 17 C 6.463555 8.097477 2.300813 7.744381 7.716047 18 C 5.740922 7.617435 1.376349 6.843735 7.045190 19 C 8.882495 11.095701 6.465057 1.159414 9.992904 20 C 6.220563 8.289057 2.455743 5.377781 7.515893 21 C 7.229107 9.254638 3.729608 4.819514 8.482309 22 C 7.971905 10.079876 4.867802 3.501349 9.181046 23 C 7.830827 10.036739 5.070826 2.586423 9.011780 24 C 6.910992 9.155681 4.228668 3.501567 8.108643 25 C 6.047374 8.245396 2.849236 4.820622 7.316337 26 C 3.621255 4.165705 4.409946 11.310340 4.258534 27 C 4.000665 4.543394 5.167415 11.524352 4.469956 28 C 4.962959 4.962432 6.510104 12.848683 5.124513 29 C 5.550336 5.068323 7.178616 13.908597 5.572770 30 C 5.280018 4.722874 6.658383 13.739973 5.398660 31 C 4.366350 4.258652 5.336319 12.503016 4.761848 32 H 2.094531 2.144697 6.883058 10.891928 1.077440 33 H 3.224362 2.147002 6.088913 12.467774 3.140536 34 H 3.497411 5.417407 1.961283 8.143398 4.744695 35 H 5.063384 5.866724 3.314892 10.914407 6.005894 36 H 7.351137 8.954547 3.340556 7.705690 8.582041 37 H 7.624960 9.511954 4.075904 5.620154 8.858106 38 H 8.841516 10.899574 5.825722 3.483166 10.018500 39 H 7.088685 9.347337 4.861795 3.484090 8.221010 40 H 5.505044 7.690712 2.492030 5.631990 6.768353 41 H 3.954434 4.918950 4.919414 10.749326 4.542459 42 H 6.461696 5.754146 8.247090 14.916448 6.338548 43 H 6.035281 5.191618 7.413518 14.629790 6.057122 44 H 3.283769 3.899718 3.763632 10.633737 4.107086 45 H 2.618470 4.195365 2.695694 8.930871 3.814513 46 H 5.622653 7.074746 2.924631 9.531953 6.711149 47 H 6.651940 7.841406 3.442845 10.486357 7.718220 48 H 5.879867 6.795544 4.132808 11.228158 6.761082 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439266 1.547849 0.000000 14 C 4.696045 2.528894 1.560214 0.000000 15 C 5.866817 3.896903 2.549982 1.529058 0.000000 16 C 5.365695 2.892109 2.503808 1.499649 2.477763 17 C 7.054202 4.644518 4.772229 3.903888 4.682932 18 C 6.703045 4.263526 4.238388 3.656512 4.326012 19 C 10.730348 8.835938 8.881154 8.881422 9.192124 20 C 7.544422 5.242686 5.249812 4.912713 5.438190 21 C 8.531378 6.310012 6.508876 6.131034 6.725125 22 C 9.485469 7.381154 7.567844 7.321310 7.829413 23 C 9.563974 7.548613 7.585019 7.508315 7.869322 24 C 8.698301 6.686741 6.541369 6.558236 6.809062 25 C 7.652507 5.486574 5.287178 5.200071 5.508866 26 C 3.289661 2.527684 1.516853 2.516191 3.004262 27 C 4.022749 3.635860 2.525835 3.555049 3.567976 28 C 4.603258 4.771022 3.793505 4.696189 4.572089 29 C 4.614911 5.106163 4.334264 5.072573 5.081126 30 C 3.982035 4.384012 3.832055 4.406799 4.702405 31 C 3.266209 3.081921 2.546903 3.134062 3.707942 32 H 3.123155 4.454101 5.118969 6.635842 7.563620 33 H 1.077243 2.824366 3.702400 4.709084 5.898168 34 H 4.704724 2.636489 1.919518 2.479501 3.009347 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918815 5.584716 5.821972 4.936892 5.688608 37 H 8.707662 6.489556 6.815503 6.306822 7.009118 38 H 10.311808 8.253947 8.534814 8.253650 8.805280 39 H 9.001658 7.130952 6.869968 7.025348 7.144859 40 H 7.109978 4.979827 4.552369 4.566397 4.737595 41 H 4.531326 3.894747 2.722406 3.780364 3.654289 42 H 5.438296 6.153166 5.413616 6.115859 6.037376 43 H 4.437381 5.042179 4.676268 5.095393 5.453634 44 H 2.639228 1.086291 2.183262 2.663871 4.134554 45 H 3.272439 1.087349 2.157230 2.846465 4.213118 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752542 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805414 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530804 1.466029 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708428 1.398899 22 C 5.964676 4.392367 3.763906 2.446756 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258217 6.734811 27 C 4.828117 7.187913 6.530277 10.534335 7.363076 28 C 6.071575 8.466909 7.874887 11.877209 8.739275 29 C 6.522922 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135096 7.910538 12.682276 9.047106 31 C 4.500107 6.782040 6.560219 11.426413 7.714704 32 H 7.059228 8.501391 7.732737 10.104683 8.038699 33 H 5.474133 7.182634 7.017621 11.440386 8.010767 34 H 2.470337 4.214157 3.203509 7.088258 3.802759 35 H 2.117633 4.259899 4.326775 9.774102 5.691208 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718477 2.721971 4.570560 2.155810 38 H 6.851477 5.050245 4.634620 2.667539 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756319 4.032650 2.677034 4.580277 2.144399 41 H 4.847957 7.102636 6.268693 9.801412 6.920517 42 H 7.580115 9.971411 9.579860 13.921147 10.586348 43 H 6.474606 8.684666 8.601622 13.555061 9.809003 44 H 3.044619 4.662562 4.599608 9.535403 5.744025 45 H 2.631770 3.929856 3.455213 7.854328 4.314541 46 H 2.745161 4.782391 4.140479 8.473135 5.014405 47 H 2.699090 4.526496 4.395803 9.382236 5.560875 48 H 3.427878 5.713612 5.374974 10.150559 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015540 9.053876 8.999572 7.885035 6.674436 27 C 8.706654 9.618986 9.369385 8.139037 7.046753 28 C 10.083641 11.000470 10.732931 9.484239 8.412844 29 C 10.820407 11.833988 11.694231 10.505094 9.356404 30 C 10.279640 11.387078 11.407667 10.316500 9.085670 31 C 8.923654 10.050480 10.126489 9.084963 7.825987 32 H 8.966020 9.529700 9.243938 8.345814 7.704991 33 H 8.978221 10.028552 10.214719 9.380355 8.252603 34 H 5.149252 6.027631 5.844140 4.703370 3.517863 35 H 6.802475 8.064207 8.377841 7.511493 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286426 9.087099 8.705367 7.418600 6.423740 42 H 11.894966 12.899887 12.734364 11.525819 10.396845 43 H 10.990519 12.148169 12.253523 11.212316 9.951651 44 H 6.707992 7.877723 8.206644 7.445495 6.197665 45 H 5.310520 6.356026 6.568129 5.796657 4.630886 46 H 6.362726 7.338464 7.212640 6.061748 4.842041 47 H 6.749209 7.894670 8.044752 7.085163 5.784584 48 H 7.780697 8.868330 8.852759 7.736747 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138637 5.137649 5.712873 6.259610 6.255178 33 H 3.393904 4.307510 4.737159 4.448522 3.558004 34 H 3.181744 3.591566 4.973219 5.854987 5.614909 35 H 2.709681 3.938221 4.876684 4.949830 4.038915 36 H 7.234993 8.256593 9.528857 9.938520 9.113535 37 H 8.326267 9.154263 10.513621 11.135775 10.472811 38 H 10.034508 10.646447 12.028840 12.830298 12.335249 39 H 8.101017 8.172760 9.469647 10.584638 10.536088 40 H 5.845606 6.097638 7.445843 8.444684 8.270160 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197663 5.176229 5.237010 4.263447 45 H 3.443756 4.433338 5.668852 6.124757 5.451764 46 H 3.360041 3.611725 4.716614 5.485250 5.324344 47 H 3.995952 4.611065 5.522610 5.912993 5.448140 48 H 2.664145 3.038880 3.795288 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717593 0.000000 33 H 2.932034 4.152755 0.000000 34 H 4.416203 5.388304 5.246264 0.000000 35 H 2.804266 7.004586 4.399253 3.488745 0.000000 36 H 7.763674 9.348816 8.016700 5.250532 5.199777 37 H 9.098737 9.414892 9.050817 5.696814 6.828836 38 H 10.984103 10.351061 10.832946 7.057646 8.936632 39 H 9.377309 8.350027 9.752816 4.963896 8.038058 40 H 7.067233 7.169664 7.724647 2.690974 5.585009 41 H 3.358322 5.064648 5.006798 3.154352 4.414025 42 H 3.376736 6.943191 5.222291 6.904330 5.947166 43 H 2.129381 6.933895 3.785076 6.532442 4.530476 44 H 2.971963 5.153377 2.541289 3.533725 2.451193 45 H 4.130997 4.682285 3.705193 2.395455 3.255560 46 H 4.353277 7.438492 6.391974 2.552901 3.054031 47 H 4.500951 8.579685 6.691641 3.837272 2.508573 48 H 3.199569 7.595268 5.774933 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175891 8.844808 10.138257 7.348353 5.422627 42 H 10.993724 12.213779 13.900970 11.566650 9.466203 43 H 9.610347 11.099128 13.062662 11.485657 9.182386 44 H 5.522576 6.719509 8.685168 7.983077 5.777144 45 H 4.826476 5.503185 7.206626 6.318435 4.272186 46 H 5.800009 6.802139 8.358516 6.287351 3.970867 47 H 5.429669 6.936604 8.818326 7.499797 5.133138 48 H 6.718201 8.072399 9.857016 7.990535 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246475 4.715566 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371497 6.436914 6.187925 4.651640 4.331920 47 H 4.720203 6.816433 6.074742 4.766716 4.906404 48 H 3.315799 5.104001 4.705287 4.427657 4.776971 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494517800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095996852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-34893.chk" B after Tr= -0.000009 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000018 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 572. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000005728 0.000002202 2 9 0.000002830 0.000004323 0.000002057 3 9 -0.000002831 -0.000002388 -0.000001209 4 8 -0.000001048 -0.000001317 -0.000000668 5 7 0.000004872 -0.000001217 0.000000088 6 7 0.000004930 -0.000003676 -0.000000823 7 7 0.000007224 -0.000003123 -0.000000325 8 7 -0.000001434 0.000001239 0.000000361 9 7 -0.000003661 -0.000007461 -0.000003348 10 6 0.000006130 -0.000004976 -0.000000940 11 6 0.000006469 -0.000000616 0.000000222 12 6 0.000003032 0.000000455 0.000000636 13 6 0.000000278 0.000000604 0.000000407 14 6 -0.000001169 0.000003162 0.000001118 15 6 -0.000004061 0.000003411 0.000000827 16 6 -0.000000951 0.000003207 0.000001103 17 6 -0.000000272 0.000004057 0.000001512 18 6 -0.000001036 0.000001696 0.000000533 19 6 -0.000003142 -0.000005956 -0.000002582 20 6 -0.000001633 -0.000000244 -0.000000274 21 6 -0.000000896 0.000000024 -0.000000201 22 6 -0.000001458 -0.000001838 -0.000000858 23 6 -0.000002651 -0.000003995 -0.000001941 24 6 -0.000003443 -0.000004228 -0.000002119 25 6 -0.000002958 -0.000002368 -0.000001239 26 6 0.000000298 0.000000755 0.000000390 27 6 -0.000001151 -0.000000884 -0.000000643 28 6 -0.000001332 -0.000000788 -0.000000399 29 6 -0.000000028 0.000000982 0.000000405 30 6 0.000001398 0.000002778 0.000001068 31 6 0.000001285 0.000002768 0.000001188 32 1 0.000006603 -0.000006698 -0.000001790 33 1 0.000006873 0.000000857 0.000001178 34 1 -0.000001358 -0.000001173 -0.000000620 35 1 -0.000000129 0.000004794 0.000001808 36 1 0.000000122 0.000004867 0.000001904 37 1 0.000000190 0.000001583 0.000000637 38 1 -0.000000774 -0.000001700 -0.000000712 39 1 -0.000004458 -0.000005873 -0.000002788 40 1 -0.000003528 -0.000002544 -0.000001398 41 1 -0.000002339 -0.000002239 -0.000001147 42 1 -0.000000198 0.000001052 0.000000390 43 1 0.000002415 0.000004157 0.000001920 44 1 0.000004005 0.000002396 0.000001384 45 1 0.000003157 0.000000067 0.000000451 46 1 -0.000005051 0.000001762 0.000000076 47 1 -0.000005006 0.000005065 0.000001341 48 1 -0.000004246 0.000003515 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000053 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 2.73D-11 DEPred=-2.64D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.24544580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 -0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 -0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 -0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 -0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 -0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 -0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 -0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 -0.00000 0.00000 -0.00000 -0.00000 2.08363 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24384 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85097 D7 -2.93425 -0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.552475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103232 6.707002 2 9 0 -1.697909 11.030882 3.033301 3 9 0 2.321197 9.169576 -0.074187 4 8 0 1.177296 8.315305 4.492418 5 7 0 1.079623 11.286700 4.980749 6 7 0 2.365454 11.070344 5.325378 7 7 0 2.158497 13.025121 4.211844 8 7 0 -0.480521 7.326302 6.511776 9 7 0 3.577075 4.014997 12.028545 10 6 0 2.968276 12.140132 4.843984 11 6 0 0.977179 12.448413 4.315604 12 6 0 0.046902 10.313823 5.240870 13 6 0 0.063477 9.133616 4.239534 14 6 0 -1.258144 8.319284 4.395901 15 6 0 -1.262535 7.089609 3.487112 16 6 0 -1.427917 7.895405 5.824344 17 6 0 -2.170518 7.374889 8.072318 18 6 0 -0.877205 7.027847 7.795482 19 6 0 2.820741 4.525137 11.313035 20 6 0 0.069097 6.385301 8.712482 21 6 0 -0.209379 6.270686 10.078583 22 6 0 0.686360 5.659777 10.934055 23 6 0 1.889811 5.153183 10.432533 24 6 0 2.181377 5.264852 9.070360 25 6 0 1.275710 5.875504 8.223203 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221357 9.171554 1.995049 28 6 0 1.317752 9.627875 0.693666 29 6 0 0.424144 10.533342 0.153395 30 6 0 -0.604218 11.000343 0.960180 31 6 0 -0.697886 10.542413 2.259045 32 1 0 4.028979 12.289483 4.960081 33 1 0 0.037384 12.824332 3.946927 34 1 0 0.991751 7.854003 5.328317 35 1 0 -2.085139 8.975114 4.125327 36 1 0 -2.727341 7.232275 8.982053 37 1 0 -1.127594 6.672439 10.482509 38 1 0 0.464473 5.577850 11.987989 39 1 0 3.110688 4.872339 8.683949 40 1 0 1.494910 5.956729 7.169165 41 1 0 1.937668 8.464643 2.381746 42 1 0 0.534647 10.864768 -0.868141 43 1 0 -1.328742 11.713571 0.596315 44 1 0 -0.907568 10.831538 5.209467 45 1 0 0.199138 9.921073 6.243318 46 1 0 -0.412130 6.452175 3.721687 47 1 0 -2.178077 6.518166 3.627627 48 1 0 -1.197697 7.387433 2.442139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849582 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647017 4.215469 4.784576 0.000000 5 N 5.382599 3.401864 5.619262 3.012838 0.000000 6 N 6.202003 4.665414 5.724525 3.113804 1.348681 7 N 7.487678 4.498646 5.767301 4.819112 2.185702 8 N 2.551100 5.225488 7.390682 2.793616 4.523587 9 N 9.328367 12.568313 13.214501 9.002489 10.430070 10 C 7.364399 5.126625 5.781983 4.237984 2.077032 11 C 6.296977 3.287824 5.641580 4.141725 1.342568 12 C 3.966826 2.903773 5.893348 2.414962 1.442451 13 C 3.993444 2.856062 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789333 2.437356 3.822664 15 C 3.752983 3.991131 5.463721 2.909596 5.033113 16 C 1.731159 4.206427 7.104368 2.955923 4.301196 17 C 1.711866 6.243503 9.474278 4.990784 5.951762 18 C 2.538383 6.275046 8.760621 4.097409 5.467149 19 C 8.171579 11.458485 12.308094 7.974152 9.425925 20 C 3.975438 7.546974 9.488398 4.770950 6.242652 21 C 4.688189 8.631986 10.857538 6.108075 7.267037 22 C 6.059616 9.846594 11.669309 6.984807 8.201144 23 C 6.749029 10.107804 11.256494 6.766953 8.246113 24 C 6.283987 9.205543 9.944303 5.592047 7.362162 25 C 4.971897 7.896544 8.988361 4.458820 6.311339 26 C 5.204121 2.363727 3.615442 2.349641 2.869869 27 C 6.352219 3.613472 2.343371 2.640446 3.661740 28 C 7.503064 4.066513 1.344075 4.021578 4.602988 29 C 7.740950 3.611719 2.347437 4.930927 4.929559 30 C 6.833864 2.344125 3.602732 4.781205 4.368329 31 C 5.531239 1.355772 4.055061 3.669369 3.334842 32 H 8.283899 6.172018 6.163943 4.913745 3.115238 33 H 6.208881 2.657521 5.894269 4.682764 2.125880 34 H 4.138685 4.753307 5.717099 0.972602 3.451367 35 H 2.844897 2.359798 6.090118 3.348670 4.011346 36 H 2.442362 7.132797 10.547813 6.047807 6.851406 37 H 4.410465 8.649392 11.383044 6.625158 7.512162 38 H 6.753031 10.705040 12.721793 8.011577 9.059292 39 H 7.106785 9.642617 9.787466 5.758555 7.680035 40 H 4.915181 7.283301 7.966886 3.581722 5.776696 41 H 6.501267 4.497501 2.583724 2.248422 3.931293 42 H 8.764897 4.498128 2.587625 5.970624 5.889359 43 H 7.269940 2.557587 4.499282 5.745264 5.020528 44 H 3.696802 2.323806 6.411243 3.345481 2.051441 45 H 3.624943 3.890329 6.706620 2.569228 2.057734 46 H 4.223795 4.805377 5.409621 2.567403 5.213750 47 H 3.538346 4.576941 6.401318 3.903345 5.931481 48 H 4.648447 3.724836 4.678733 3.271878 5.180252 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688097 0.000000 9 N 9.807058 12.012307 7.606811 0.000000 10 C 1.318932 1.355930 6.152129 10.863074 0.000000 11 C 2.201369 1.318663 5.760562 11.720556 2.082952 12 C 2.440317 3.587320 3.289173 9.910089 3.468047 13 C 3.198292 4.419693 2.953879 9.960639 4.224021 14 C 4.643568 5.818266 2.463257 10.008171 5.715093 15 C 5.691025 6.889049 3.133075 10.287426 6.726711 16 C 4.971807 6.463475 1.301537 8.865643 6.189130 17 C 6.463521 8.097453 2.300814 7.744381 7.716015 18 C 5.740908 7.617430 1.376349 6.843735 7.045177 19 C 8.882513 11.095729 6.465055 1.159414 9.992924 20 C 6.220559 8.289062 2.455743 5.377781 7.515890 21 C 7.229069 9.254613 3.729606 4.819515 8.482271 22 C 7.971878 10.079861 4.867799 3.501349 9.181019 23 C 7.830840 10.036761 5.070824 2.586423 9.011794 24 C 6.911042 9.155734 4.228668 3.501567 8.108695 25 C 6.047420 8.245443 2.849236 4.820622 7.316384 26 C 3.621270 4.165706 4.409947 11.310342 4.258546 27 C 4.000682 4.543389 5.167414 11.524345 4.469968 28 C 4.962979 4.962430 6.510102 12.848674 5.124530 29 C 5.550357 5.068328 7.178616 13.908594 5.572792 30 C 5.280038 4.722884 6.658385 13.739977 5.398681 31 C 4.366367 4.258660 5.336322 12.503023 4.761865 32 H 2.094531 2.144697 6.883060 10.891948 1.077440 33 H 3.224363 2.147002 6.088925 12.467813 3.140536 34 H 3.497416 5.417405 1.961282 8.143397 4.744696 35 H 5.063387 5.866727 3.314893 10.914408 6.005898 36 H 7.351095 8.954517 3.340556 7.705690 8.582000 37 H 7.624890 9.511898 4.075900 5.620155 8.858035 38 H 8.841470 10.899541 5.825720 3.483166 10.018452 39 H 7.088768 9.347419 4.861795 3.484089 8.221097 40 H 5.505129 7.690790 2.492031 5.631990 6.768438 41 H 3.954447 4.918941 4.919411 10.749314 4.542465 42 H 6.461718 5.754152 8.247089 14.916443 6.338571 43 H 6.035301 5.191632 7.413520 14.629797 6.057145 44 H 3.283768 3.899719 3.763649 10.633771 4.107086 45 H 2.618466 4.195365 2.695708 8.930904 3.814510 46 H 5.622658 7.074743 2.924615 9.531920 6.711151 47 H 6.651944 7.841406 3.442832 10.486327 7.718224 48 H 5.879876 6.795544 4.132798 11.228132 6.761090 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439261 1.547849 0.000000 14 C 4.696043 2.528894 1.560215 0.000000 15 C 5.866813 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892106 2.503806 1.499649 2.477764 17 C 7.054186 4.644500 4.772220 3.903889 4.682940 18 C 6.703046 4.263526 4.238385 3.656511 4.326008 19 C 10.730380 8.835963 8.881159 8.881418 9.192101 20 C 7.544433 5.242696 5.249812 4.912711 5.438178 21 C 8.531363 6.310000 6.508864 6.131031 6.725121 22 C 9.485465 7.381152 7.567836 7.321306 7.829404 23 C 9.564000 7.548634 7.585023 7.508311 7.869301 24 C 8.698353 6.686784 6.541385 6.558233 6.809032 25 C 7.652554 5.486616 5.287194 5.200069 5.508838 26 C 3.289653 2.527684 1.516853 2.516192 3.004263 27 C 4.022736 3.635860 2.525835 3.555050 3.567978 28 C 4.603245 4.771022 3.793505 4.696190 4.572091 29 C 4.614903 5.106163 4.334264 5.072574 5.081127 30 C 3.982033 4.384013 3.832055 4.406799 4.702405 31 C 3.266207 3.081922 2.546904 3.134062 3.707942 32 H 3.123155 4.454101 5.118974 6.635846 7.563627 33 H 1.077243 2.824365 3.702389 4.709079 5.898158 34 H 4.704722 2.636494 1.919519 2.479499 3.009342 35 H 4.634415 2.753576 2.157479 1.089607 2.153863 36 H 7.918794 5.584695 5.821962 4.936893 5.688619 37 H 8.707621 6.489522 6.815481 6.306817 7.009124 38 H 10.311789 8.253933 8.534801 8.253646 8.805275 39 H 9.001733 7.131011 6.869993 7.025345 7.144821 40 H 7.110050 4.979891 4.552400 4.566395 4.737555 41 H 4.531310 3.894746 2.722406 3.780366 3.654292 42 H 5.438289 6.153166 5.413616 6.115859 6.037377 43 H 4.437383 5.042180 4.676268 5.095392 5.453633 44 H 2.639231 1.086291 2.183262 2.663872 4.134554 45 H 3.272441 1.087350 2.157230 2.846462 4.213115 46 H 6.183670 4.175039 2.772092 2.157869 1.088363 47 H 6.752539 4.686160 3.498510 2.163458 1.088352 48 H 5.818374 4.236234 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530805 1.466029 4.218368 0.000000 21 C 4.714138 3.015034 2.496364 3.708428 1.398899 22 C 5.964674 4.392368 3.763906 2.446756 2.417185 23 C 6.305751 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938353 3.753450 2.446539 2.417687 25 C 4.140546 3.761304 2.479089 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258219 6.734810 27 C 4.828117 7.187908 6.530273 10.534328 7.363071 28 C 6.071574 8.466905 7.874883 11.877201 8.739270 29 C 6.522922 8.911646 8.507849 12.898827 9.517892 30 C 5.829169 8.135092 7.910537 12.682280 9.047107 31 C 4.500106 6.782034 6.560218 11.426420 7.714706 32 H 7.059221 8.501354 7.732720 10.104699 8.038691 33 H 5.474133 7.182626 7.017627 11.440422 8.010783 34 H 2.470334 4.214147 3.203503 7.088257 3.802755 35 H 2.117634 4.259900 4.326776 9.774103 5.691209 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718483 2.721970 4.570561 2.155809 38 H 6.851475 5.050248 4.634620 2.667539 3.396652 39 H 6.157532 5.876052 4.619403 2.667717 3.397226 40 H 3.756318 4.032645 2.677032 4.580277 2.144398 41 H 4.847956 7.102631 6.268687 9.801400 6.920509 42 H 7.580115 9.971408 9.579857 13.921142 10.586345 43 H 6.474606 8.684663 8.601622 13.555068 9.809005 44 H 3.044621 4.662551 4.599615 9.535434 5.744041 45 H 2.631763 3.929830 3.455211 7.854359 4.314553 46 H 2.745160 4.782397 4.140471 8.473104 5.014388 47 H 2.699091 4.526512 4.395800 9.382208 5.560862 48 H 3.427878 5.713620 5.374970 10.150535 6.475047 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015529 9.053867 8.999573 7.885046 6.674448 27 C 8.706639 9.618972 9.369379 8.139040 7.046758 28 C 10.083626 11.000456 10.732924 9.484241 8.412847 29 C 10.820395 11.833977 11.694227 10.505099 9.356411 30 C 10.279632 11.387072 11.407670 10.316511 9.085682 31 C 8.923646 10.050476 10.126494 9.084977 7.826002 32 H 8.965973 9.529663 9.243947 8.345866 7.705037 33 H 8.978217 10.028558 10.214749 9.380406 8.252648 34 H 5.149236 6.027618 5.844138 4.703381 3.517876 35 H 6.802475 8.064208 8.377842 7.511495 6.139665 36 H 2.909839 4.235141 5.267315 5.289051 4.294310 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286408 9.087081 8.705356 7.418599 6.423741 42 H 11.894955 12.899875 12.734359 11.525823 10.396849 43 H 10.990513 12.148165 12.253528 11.212330 9.951664 44 H 6.707990 7.877730 8.206672 7.445540 6.197708 45 H 5.310506 6.356024 6.568156 5.796709 4.630938 46 H 6.362718 7.338448 7.212612 6.061709 4.842004 47 H 6.749211 7.894663 8.044727 7.085123 5.784546 48 H 7.780692 8.868320 8.852738 7.736718 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 C 2.398449 1.382432 0.000000 29 C 2.817438 2.425222 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138653 5.137669 5.712899 6.259640 6.255206 33 H 3.393884 4.307483 4.737129 4.448495 3.557983 34 H 3.181744 3.591565 4.973218 5.854986 5.614909 35 H 2.709682 3.938222 4.876686 4.949830 4.038915 36 H 7.234986 8.256588 9.528853 9.938516 9.113530 37 H 8.326246 9.154241 10.513599 11.135756 10.472794 38 H 10.034493 10.646428 12.028820 12.830282 12.335238 39 H 8.101037 8.172772 9.469655 10.584650 10.536107 40 H 5.845630 6.097655 7.445857 8.444699 8.270180 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396528 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898889 4.197660 5.176225 5.237007 4.263444 45 H 3.443757 4.433339 5.668853 6.124758 5.451765 46 H 3.360042 3.611728 4.716616 5.485251 5.324345 47 H 3.995952 4.611067 5.522612 5.912993 5.448140 48 H 2.664145 3.038881 3.795289 4.214909 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717614 0.000000 33 H 2.932017 4.152755 0.000000 34 H 4.416204 5.388306 5.246259 0.000000 35 H 2.804265 7.004592 4.399251 3.488743 0.000000 36 H 7.763667 9.348769 8.016689 5.250521 5.199779 37 H 9.098720 9.414810 9.050790 5.696789 6.828834 38 H 10.984093 10.351001 10.832940 7.057628 8.936631 39 H 9.377332 8.350119 9.752885 4.963917 8.038061 40 H 7.067257 7.169751 7.724712 2.691010 5.585011 41 H 3.358322 5.064662 5.006771 3.154350 4.414027 42 H 3.376736 6.943223 5.222264 6.904329 5.947167 43 H 2.129381 6.933924 3.785061 6.532442 4.530476 44 H 2.971960 5.153377 2.541293 3.533731 2.451192 45 H 4.130997 4.682281 3.705198 2.395463 3.255556 46 H 4.353277 7.438497 6.391962 2.552893 3.054031 47 H 4.500950 8.579690 6.691633 3.837267 2.508573 48 H 3.199568 7.595280 5.774919 3.652587 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686198 2.449341 0.000000 39 H 6.304026 4.943502 4.291489 0.000000 40 H 4.768751 4.285793 4.942309 2.466011 0.000000 41 H 8.175885 8.844783 10.138234 7.348360 5.422642 42 H 10.993721 12.213760 13.900954 11.566660 9.466216 43 H 9.610343 11.099113 13.062654 11.485679 9.182407 44 H 5.522561 6.719486 8.685165 7.983136 5.777203 45 H 4.826446 5.503143 7.206611 6.318506 4.272264 46 H 5.800018 6.802141 8.358506 6.287303 3.970815 47 H 5.429689 6.936621 8.818328 7.499745 5.133082 48 H 6.718211 8.072402 9.857010 7.990498 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657635 6.246471 4.715563 0.000000 45 H 4.478327 7.181641 6.118505 1.767085 0.000000 46 H 3.371501 6.436916 6.187925 4.651641 4.331919 47 H 4.720206 6.816433 6.074740 4.766717 4.906400 48 H 3.315801 5.104001 4.705286 4.427656 4.776969 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389087 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6494426807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095905830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000003 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3327 2859. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000097 0.000005677 0.000002257 2 9 0.000003016 0.000004279 0.000001929 3 9 -0.000002630 -0.000002489 -0.000001372 4 8 -0.000001134 -0.000001402 -0.000000655 5 7 0.000004630 -0.000001530 -0.000000090 6 7 0.000004157 -0.000003600 -0.000000781 7 7 0.000007809 -0.000003078 -0.000000400 8 7 -0.000001540 0.000001391 0.000000192 9 7 -0.000003657 -0.000007465 -0.000003303 10 6 0.000006349 -0.000004450 -0.000001300 11 6 0.000006421 -0.000001198 0.000001006 12 6 0.000003294 0.000000666 0.000000538 13 6 0.000000139 0.000000956 0.000000226 14 6 -0.000001081 0.000003201 0.000001051 15 6 -0.000004054 0.000003395 0.000000823 16 6 -0.000000719 0.000003075 0.000001152 17 6 -0.000000322 0.000004015 0.000001545 18 6 -0.000001162 0.000001748 0.000000508 19 6 -0.000003271 -0.000005835 -0.000002798 20 6 -0.000001610 -0.000000257 -0.000000317 21 6 -0.000000823 -0.000000090 -0.000000002 22 6 -0.000001254 -0.000001957 -0.000000942 23 6 -0.000002751 -0.000003973 -0.000001786 24 6 -0.000003434 -0.000004234 -0.000001899 25 6 -0.000002900 -0.000002352 -0.000001297 26 6 -0.000000017 0.000000968 0.000000321 27 6 -0.000001397 -0.000000834 -0.000000318 28 6 -0.000001456 -0.000000659 -0.000000479 29 6 -0.000000098 0.000001065 0.000000364 30 6 0.000001358 0.000002691 0.000001399 31 6 0.000001581 0.000002474 0.000001197 32 1 0.000006591 -0.000006726 -0.000001813 33 1 0.000006822 0.000000945 0.000001182 34 1 -0.000001303 -0.000001211 -0.000000591 35 1 -0.000000099 0.000004737 0.000001852 36 1 0.000000128 0.000004882 0.000001885 37 1 0.000000126 0.000001566 0.000000627 38 1 -0.000000792 -0.000001705 -0.000000812 39 1 -0.000004448 -0.000005831 -0.000002809 40 1 -0.000003516 -0.000002507 -0.000001420 41 1 -0.000002267 -0.000002317 -0.000001167 42 1 -0.000000185 0.000001049 0.000000381 43 1 0.000002433 0.000004173 0.000001886 44 1 0.000004198 0.000002306 0.000001409 45 1 0.000003136 0.000000128 0.000000365 46 1 -0.000005082 0.000001775 0.000000063 47 1 -0.000005024 0.000005034 0.000001334 48 1 -0.000004256 0.000003505 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007809 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 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= -3.37D-11 DEPred=-1.55D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.07278938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.771052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103191 6.706986 2 9 0 -1.697889 11.030902 3.033326 3 9 0 2.321173 9.169571 -0.074205 4 8 0 1.177290 8.315276 4.492400 5 7 0 1.079647 11.286679 4.980745 6 7 0 2.365488 11.070304 5.325325 7 7 0 2.158510 13.025109 4.211844 8 7 0 -0.480523 7.326306 6.511777 9 7 0 3.577084 4.015059 12.028577 10 6 0 2.968303 12.140098 4.843933 11 6 0 0.977189 12.448411 4.315635 12 6 0 0.046927 10.313804 5.240876 13 6 0 0.063480 9.133604 4.239531 14 6 0 -1.258149 8.319286 4.395900 15 6 0 -1.262559 7.089617 3.487103 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170537 7.374849 8.072302 18 6 0 -0.877214 7.027833 7.795477 19 6 0 2.820747 4.525186 11.313059 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209412 6.270643 10.078576 22 6 0 0.686331 5.659750 10.934054 23 6 0 1.889813 5.153214 10.432549 24 6 0 2.181406 5.264924 9.070386 25 6 0 1.275735 5.875559 8.223221 26 6 0 0.192783 9.629638 2.811920 27 6 0 1.221346 9.171545 1.995039 28 6 0 1.317738 9.627877 0.693659 29 6 0 0.424139 10.533360 0.153402 30 6 0 -0.604212 11.000368 0.960198 31 6 0 -0.697878 10.542427 2.259059 32 1 0 4.029012 12.289436 4.959995 33 1 0 0.037385 12.824349 3.947001 34 1 0 0.991749 7.853980 5.328304 35 1 0 -2.085139 8.975127 4.125335 36 1 0 -2.727366 7.232221 8.982031 37 1 0 -1.127652 6.672351 10.482490 38 1 0 0.464423 5.577792 11.987982 39 1 0 3.110740 4.872455 8.683987 40 1 0 1.494957 5.956815 7.169190 41 1 0 1.937649 8.464622 2.381724 42 1 0 0.534639 10.864794 -0.868132 43 1 0 -1.328729 11.713609 0.596344 44 1 0 -0.907540 10.831524 5.209491 45 1 0 0.199175 9.921046 6.243318 46 1 0 -0.412161 6.452172 3.721668 47 1 0 -2.178107 6.518184 3.627618 48 1 0 -1.197723 7.387448 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849597 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647028 4.215468 4.784576 0.000000 5 N 5.382637 3.401847 5.619257 3.012848 0.000000 6 N 6.202055 4.665387 5.724479 3.113801 1.348681 7 N 7.487713 4.498620 5.767308 4.819132 2.185702 8 N 2.551100 5.225478 7.390689 2.793615 4.523576 9 N 9.328367 12.568290 13.214523 9.002490 10.430033 10 C 7.364446 5.126593 5.781945 4.237991 2.077032 11 C 6.297003 3.287809 5.641611 4.141750 1.342568 12 C 3.966862 2.903771 5.893347 2.414964 1.442451 13 C 3.993458 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066405 5.789332 2.437354 3.822663 15 C 3.752960 3.991133 5.463721 2.909592 5.033112 16 C 1.731160 4.206427 7.104370 2.955925 4.301202 17 C 1.711866 6.243508 9.474284 4.990796 5.951792 18 C 2.538383 6.275041 8.760629 4.097416 5.467156 19 C 8.171580 11.458463 12.308114 7.974153 9.425891 20 C 3.975438 7.546963 9.488410 4.770955 6.242644 21 C 4.688188 8.631985 10.857559 6.108095 7.267060 22 C 6.059615 9.846587 11.669333 6.984824 8.201154 23 C 6.749030 10.107785 11.256513 6.766956 8.246086 24 C 6.283989 9.205515 9.944312 5.592034 7.362104 25 C 4.971899 7.896518 8.988367 4.458804 6.311286 26 C 5.204130 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503067 4.066513 1.344076 4.021577 4.602980 29 C 7.740955 3.611719 2.347437 4.930927 4.929546 30 C 6.833871 2.344125 3.602732 4.781205 4.368312 31 C 5.531249 1.355772 4.055061 3.669369 3.334828 32 H 8.283952 6.171981 6.163881 4.913747 3.115238 33 H 6.208894 2.657524 5.894335 4.682797 2.125880 34 H 4.138697 4.753305 5.717102 0.972602 3.451369 35 H 2.844897 2.359800 6.090117 3.348669 4.011342 36 H 2.442361 7.132804 10.547819 6.047821 6.851443 37 H 4.410462 8.649403 11.383071 6.625189 7.512216 38 H 6.753028 10.705038 12.721821 8.011600 9.059319 39 H 7.106788 9.642580 9.787469 5.758528 7.679949 40 H 4.915186 7.283267 7.966882 3.581683 5.776610 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889345 43 H 7.269947 2.557587 4.499282 5.745263 5.020509 44 H 3.696830 2.323810 6.411249 3.345481 2.051439 45 H 3.624995 3.890331 6.706615 2.569226 2.057735 46 H 4.223774 4.805380 5.409623 2.567399 5.213753 47 H 3.538311 4.576944 6.401318 3.903342 5.931481 48 H 4.648428 3.724840 4.678732 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688090 0.000000 9 N 9.807040 12.012272 7.606813 0.000000 10 C 1.318932 1.355930 6.152129 10.863055 0.000000 11 C 2.201369 1.318663 5.760549 11.720509 2.082952 12 C 2.440317 3.587320 3.289154 9.910049 3.468047 13 C 3.198280 4.419698 2.953873 9.960630 4.224015 14 C 4.643563 5.818265 2.463259 10.008177 5.715088 15 C 5.691015 6.889051 3.133090 10.287460 6.726703 16 C 4.971820 6.463480 1.301537 8.865644 6.189141 17 C 6.463574 8.097483 2.300814 7.744381 7.716063 18 C 5.740936 7.617439 1.376349 6.843735 7.045202 19 C 8.882500 11.095698 6.465057 1.159414 9.992910 20 C 6.220574 8.289059 2.455744 5.377781 7.515904 21 C 7.229125 9.254643 3.729609 4.819514 8.482326 22 C 7.971920 10.079878 4.867802 3.501348 9.181061 23 C 7.830834 10.036738 5.070826 2.586423 9.011788 24 C 6.910992 9.155678 4.228669 3.501567 8.108645 25 C 6.047375 8.245393 2.849237 4.820622 7.316340 26 C 3.621238 4.165705 4.409945 11.310338 4.258520 27 C 4.000644 4.543397 5.167416 11.524354 4.469940 28 C 4.962933 4.962431 6.510105 12.848686 5.124490 29 C 5.550309 5.068314 7.178617 13.908598 5.572743 30 C 5.279994 4.722861 6.658383 13.739970 5.398634 31 C 4.366331 4.258642 5.336317 12.503012 4.761828 32 H 2.094531 2.144697 6.883065 10.891942 1.077440 33 H 3.224362 2.147002 6.088907 12.467756 3.140536 34 H 3.497414 5.417416 1.961283 8.143397 4.744701 35 H 5.063380 5.866720 3.314892 10.914406 6.005889 36 H 7.351159 8.954553 3.340556 7.705690 8.582060 37 H 7.624983 9.511961 4.075904 5.620153 8.858127 38 H 8.841535 10.899577 5.825723 3.483165 10.018518 39 H 7.088678 9.347330 4.861795 3.484090 8.221006 40 H 5.505037 7.690708 2.492031 5.631990 6.768350 41 H 3.954416 4.918960 4.919416 10.749331 4.542449 42 H 6.461668 5.754136 8.247091 14.916449 6.338518 43 H 6.035257 5.191600 7.413516 14.629785 6.057094 44 H 3.283770 3.899716 3.763621 10.633719 4.107086 45 H 2.618476 4.195365 2.695689 8.930855 3.814516 46 H 5.622650 7.074753 2.924635 9.531963 6.711149 47 H 6.651937 7.841406 3.442852 10.486371 7.718217 48 H 5.879856 6.795544 4.132811 11.228166 6.761073 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054201 4.644521 4.772231 3.903888 4.682930 18 C 6.703042 4.263523 4.238388 3.656513 4.326014 19 C 10.730337 8.835926 8.881151 8.881423 9.192132 20 C 7.544417 5.242680 5.249810 4.912714 5.438194 21 C 8.531373 6.310008 6.508875 6.131035 6.725129 22 C 9.485462 7.381147 7.567843 7.321311 7.829418 23 C 9.563965 7.548602 7.585017 7.508316 7.869329 24 C 8.698292 6.686728 6.541365 6.558238 6.809071 25 C 7.652499 5.486563 5.287174 5.200073 5.508874 26 C 3.289671 2.527683 1.516852 2.516192 3.004263 27 C 4.022764 3.635859 2.525834 3.555050 3.567977 28 C 4.603271 4.771021 3.793505 4.696190 4.572091 29 C 4.614918 5.106161 4.334264 5.072574 5.081129 30 C 3.982037 4.384011 3.832055 4.406800 4.702408 31 C 3.266210 3.081920 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118964 6.635839 7.563613 33 H 1.077243 2.824366 3.702412 4.709089 5.898179 34 H 4.704732 2.636487 1.919518 2.479502 3.009348 35 H 4.634411 2.753578 2.157479 1.089607 2.153862 36 H 7.918814 5.584720 5.821974 4.936892 5.688606 37 H 8.707659 6.489556 6.815504 6.306822 7.009120 38 H 10.311801 8.253941 8.534814 8.253650 8.805284 39 H 9.001647 7.130936 6.869962 7.025349 7.144870 40 H 7.109970 4.979813 4.552364 4.566399 4.737605 41 H 4.531343 3.894747 2.722406 3.780365 3.654289 42 H 5.438303 6.153164 5.413616 6.115860 6.037380 43 H 4.437377 5.042178 4.676268 5.095394 5.453637 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087349 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772092 2.157869 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424001 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715928 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015031 2.496364 3.708427 1.398899 22 C 5.964676 4.392366 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192009 5.722772 10.258216 6.734811 27 C 4.828118 7.187915 6.530279 10.534336 7.363078 28 C 6.071576 8.466911 7.874889 11.877212 8.739277 29 C 6.522923 8.911651 8.507853 12.898831 9.517896 30 C 5.829170 8.135096 7.910538 12.682273 9.047105 31 C 4.500107 6.782040 6.560218 11.426409 7.714702 32 H 7.059234 8.501413 7.732754 10.104697 8.038716 33 H 5.474129 7.182624 7.017611 11.440368 8.010754 34 H 2.470339 4.214160 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718477 2.721971 4.570560 2.155810 38 H 6.851477 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619404 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580277 2.144399 41 H 4.847958 7.102639 6.268695 9.801416 6.920520 42 H 7.580116 9.971412 9.579861 13.921148 10.586350 43 H 6.474606 8.684666 8.601621 13.555056 9.809001 44 H 3.044614 4.662558 4.599599 9.535385 5.744012 45 H 2.631775 3.929865 3.455213 7.854312 4.314534 46 H 2.745160 4.782388 4.140481 8.473145 5.014410 47 H 2.699091 4.526495 4.395807 9.382249 5.560883 48 H 3.427878 5.713611 5.374976 10.150567 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015541 9.053876 8.999571 7.885033 6.674434 27 C 8.706657 9.618989 9.369387 8.139038 7.046754 28 C 10.083644 11.000473 10.732934 9.484242 8.412845 29 C 10.820408 11.833989 11.694231 10.505094 9.356405 30 C 10.279639 11.387077 11.407665 10.316498 9.085669 31 C 8.923652 10.050478 10.126485 9.084959 7.825984 32 H 8.966045 9.529724 9.243954 8.345821 7.704998 33 H 8.978206 10.028536 10.214703 9.380342 8.252591 34 H 5.149254 6.027633 5.844140 4.703368 3.517861 35 H 6.802474 8.064207 8.377841 7.511493 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140076 1.080149 2.152062 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286431 9.087104 8.705372 7.418603 6.423742 42 H 11.894968 12.899888 12.734365 11.525820 10.396846 43 H 10.990517 12.148166 12.253519 11.212313 9.951649 44 H 6.707981 7.877709 8.206627 7.445478 6.197649 45 H 5.310517 6.356019 6.568115 5.796639 4.630871 46 H 6.362730 7.338469 7.212649 6.061759 4.842051 47 H 6.749215 7.894677 8.044763 7.085177 5.784597 48 H 7.780700 8.868335 8.852766 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783549 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138619 5.137625 5.712839 6.259572 6.255145 33 H 3.393927 4.307540 4.737191 4.448551 3.558026 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038916 36 H 7.234995 8.256596 9.528859 9.938521 9.113535 37 H 8.326268 9.154266 10.513624 11.135776 10.472811 38 H 10.034508 10.646450 12.028843 12.830298 12.335247 39 H 8.101014 8.172761 9.469648 10.584638 10.536086 40 H 5.845604 6.097638 7.445845 8.444685 8.270158 41 H 2.141702 1.078127 2.141732 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898894 4.197665 5.176231 5.237013 4.263450 45 H 3.443756 4.433335 5.668849 6.124755 5.451764 46 H 3.360043 3.611729 4.716619 5.485255 5.324349 47 H 3.995952 4.611065 5.522612 5.912995 5.448142 48 H 2.664145 3.038879 3.795289 4.214912 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717568 0.000000 33 H 2.932052 4.152755 0.000000 34 H 4.416203 5.388310 5.246273 0.000000 35 H 2.804266 7.004580 4.399253 3.488745 0.000000 36 H 7.763674 9.348842 8.016688 5.250535 5.199777 37 H 9.098737 9.414923 9.050802 5.696818 6.828834 38 H 10.984101 10.351089 10.832928 7.057649 8.936630 39 H 9.377305 8.350027 9.752804 4.963892 8.038059 40 H 7.067230 7.169663 7.724639 2.690969 5.585010 41 H 3.358322 5.064630 5.006827 3.154353 4.414025 42 H 3.376736 6.943148 5.222320 6.904330 5.947167 43 H 2.129381 6.933860 3.785091 6.532442 4.530477 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682290 3.705188 2.395451 3.255566 46 H 4.353280 7.438489 6.391988 2.552902 3.054031 47 H 4.500952 8.579680 6.691647 3.837274 2.508572 48 H 3.199571 7.595254 5.774948 3.652593 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263607 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304032 4.943502 4.291489 0.000000 40 H 4.768759 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844813 10.138262 7.348355 5.422628 42 H 10.993725 12.213780 13.900971 11.566651 9.466204 43 H 9.610347 11.099126 13.062659 11.485654 9.182384 44 H 5.522573 6.719501 8.685155 7.983058 5.777127 45 H 4.826487 5.503187 7.206620 6.318414 4.272168 46 H 5.800006 6.802141 8.358521 6.287364 3.970879 47 H 5.429666 6.936606 8.818332 7.499813 5.133154 48 H 6.718199 8.072400 9.857020 7.990545 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657638 6.246478 4.715570 0.000000 45 H 4.478323 7.181638 6.118504 1.767085 0.000000 46 H 3.371500 6.436920 6.187929 4.651638 4.331921 47 H 4.720204 6.816435 6.074743 4.766714 4.906408 48 H 3.315797 5.104005 4.705291 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496200383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097679409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000014 -0.000017 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2607 29. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000134 0.000005716 0.000002175 2 9 0.000002844 0.000004286 0.000002068 3 9 -0.000002840 -0.000002395 -0.000001203 4 8 -0.000001011 -0.000001305 -0.000000622 5 7 0.000004788 -0.000000994 0.000000353 6 7 0.000004891 -0.000003933 -0.000001079 7 7 0.000007198 -0.000003070 -0.000000092 8 7 -0.000001399 0.000001168 0.000000371 9 7 -0.000003578 -0.000007503 -0.000003301 10 6 0.000006222 -0.000004826 -0.000000915 11 6 0.000006369 -0.000000930 -0.000000155 12 6 0.000003072 0.000000632 0.000000662 13 6 0.000000339 0.000000748 0.000000408 14 6 -0.000001160 0.000003175 0.000001114 15 6 -0.000004050 0.000003352 0.000000788 16 6 -0.000001088 0.000003296 0.000001067 17 6 -0.000000152 0.000004068 0.000001526 18 6 -0.000001103 0.000001680 0.000000609 19 6 -0.000003304 -0.000005887 -0.000002683 20 6 -0.000001642 -0.000000216 -0.000000296 21 6 -0.000000874 -0.000000005 -0.000000161 22 6 -0.000001441 -0.000001833 -0.000000858 23 6 -0.000002609 -0.000004012 -0.000001878 24 6 -0.000003465 -0.000004216 -0.000002133 25 6 -0.000002922 -0.000002380 -0.000001239 26 6 0.000000229 0.000000814 0.000000340 27 6 -0.000001258 -0.000000857 -0.000000543 28 6 -0.000001277 -0.000000798 -0.000000506 29 6 -0.000000067 0.000000992 0.000000412 30 6 0.000001344 0.000002778 0.000001172 31 6 0.000001447 0.000002673 0.000001207 32 1 0.000006608 -0.000006728 -0.000001760 33 1 0.000006920 0.000000862 0.000001172 34 1 -0.000001341 -0.000001155 -0.000000661 35 1 -0.000000128 0.000004779 0.000001820 36 1 0.000000123 0.000004851 0.000001900 37 1 0.000000174 0.000001588 0.000000622 38 1 -0.000000785 -0.000001697 -0.000000742 39 1 -0.000004452 -0.000005871 -0.000002800 40 1 -0.000003535 -0.000002548 -0.000001399 41 1 -0.000002317 -0.000002254 -0.000001148 42 1 -0.000000185 0.000001052 0.000000380 43 1 0.000002417 0.000004170 0.000001901 44 1 0.000004073 0.000002350 0.000001424 45 1 0.000003133 0.000000018 0.000000419 46 1 -0.000005081 0.000001779 0.000000063 47 1 -0.000005007 0.000005076 0.000001354 48 1 -0.000004253 0.000003508 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002804 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 0.000000053 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.05D-11 DEPred=-2.77D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.46372288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 -0.00000 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02863 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11943 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 -0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D112 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00098 0.00000 0.00000 -0.00000 -0.00000 -0.00098 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D117 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D118 3.13425 0.00000 0.00000 0.00000 0.00000 3.13425 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.825602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103223 6.706998 2 9 0 -1.697904 11.030886 3.033309 3 9 0 2.321191 9.169577 -0.074192 4 8 0 1.177296 8.315298 4.492413 5 7 0 1.079628 11.286694 4.980749 6 7 0 2.365462 11.070333 5.325363 7 7 0 2.158498 13.025119 4.211846 8 7 0 -0.480521 7.326301 6.511775 9 7 0 3.577076 4.015012 12.028554 10 6 0 2.968281 12.140125 4.843971 11 6 0 0.977179 12.448412 4.315613 12 6 0 0.046909 10.313817 5.240872 13 6 0 0.063478 9.133613 4.239533 14 6 0 -1.258144 8.319283 4.395900 15 6 0 -1.262538 7.089609 3.487109 16 6 0 -1.427918 7.895402 5.824343 17 6 0 -2.170522 7.374881 8.072314 18 6 0 -0.877207 7.027844 7.795480 19 6 0 2.820741 4.525149 11.313041 20 6 0 0.069096 6.385301 8.712482 21 6 0 -0.209386 6.270680 10.078582 22 6 0 0.686354 5.659775 10.934055 23 6 0 1.889811 5.153191 10.432537 24 6 0 2.181381 5.264865 9.070366 25 6 0 1.275714 5.875512 8.223207 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221355 9.171553 1.995046 28 6 0 1.317748 9.627877 0.693664 29 6 0 0.424143 10.533348 0.153397 30 6 0 -0.604217 11.000350 0.960186 31 6 0 -0.697884 10.542417 2.259050 32 1 0 4.028986 12.289473 4.960059 33 1 0 0.037382 12.824336 3.946948 34 1 0 0.991752 7.853996 5.328313 35 1 0 -2.085138 8.975115 4.125327 36 1 0 -2.727346 7.232264 8.982048 37 1 0 -1.127605 6.672426 10.482505 38 1 0 0.464464 5.577845 11.987989 39 1 0 3.110696 4.872358 8.683957 40 1 0 1.494917 5.956741 7.169169 41 1 0 1.937664 8.464639 2.381739 42 1 0 0.534644 10.864777 -0.868138 43 1 0 -1.328739 11.713582 0.596324 44 1 0 -0.907561 10.831532 5.209474 45 1 0 0.199148 9.921064 6.243318 46 1 0 -0.412136 6.452173 3.721683 47 1 0 -2.178082 6.518168 3.627623 48 1 0 -1.197700 7.387434 2.442136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849583 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647019 4.215468 4.784576 0.000000 5 N 5.382606 3.401858 5.619261 3.012840 0.000000 6 N 6.202014 4.665405 5.724512 3.113802 1.348681 7 N 7.487683 4.498638 5.767305 4.819117 2.185702 8 N 2.551100 5.225485 7.390685 2.793617 4.523585 9 N 9.328367 12.568306 13.214509 9.002490 10.430061 10 C 7.364408 5.126615 5.781973 4.237985 2.077032 11 C 6.296980 3.287819 5.641589 4.141731 1.342568 12 C 3.966833 2.903772 5.893348 2.414962 1.442450 13 C 3.993446 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822663 15 C 3.752978 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104368 2.955924 4.301197 17 C 1.711866 6.243501 9.474280 4.990788 5.951767 18 C 2.538383 6.275043 8.760623 4.097411 5.467150 19 C 8.171579 11.458478 12.308101 7.974153 9.425916 20 C 3.975438 7.546970 9.488402 4.770952 6.242649 21 C 4.688189 8.631982 10.857543 6.108079 7.267039 22 C 6.059615 9.846589 11.669315 6.984811 8.201143 23 C 6.749029 10.107798 11.256501 6.766955 8.246106 24 C 6.283987 9.205537 9.944309 5.592047 7.362151 25 C 4.971897 7.896538 8.988366 4.458819 6.311329 26 C 5.204122 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344075 4.021578 4.602986 29 C 7.740950 3.611719 2.347437 4.930927 4.929555 30 C 6.833864 2.344125 3.602732 4.781205 4.368324 31 C 5.531240 1.355772 4.055061 3.669369 3.334838 32 H 8.283910 6.172007 6.163927 4.913746 3.115238 33 H 6.208880 2.657521 5.894287 4.682773 2.125880 34 H 4.138689 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348670 4.011345 36 H 2.442362 7.132795 10.547814 6.047811 6.851412 37 H 4.410464 8.649389 11.383049 6.625164 7.512168 38 H 6.753030 10.705035 12.721800 8.011581 9.059293 39 H 7.106786 9.642610 9.787471 5.758552 7.680020 40 H 4.915182 7.283295 7.966890 3.581717 5.776682 41 H 6.501268 4.497501 2.583724 2.248423 3.931294 42 H 8.764896 4.498128 2.587625 5.970624 5.889355 43 H 7.269939 2.557587 4.499282 5.745263 5.020522 44 H 3.696805 2.323807 6.411245 3.345481 2.051440 45 H 3.624954 3.890329 6.706619 2.569227 2.057734 46 H 4.223791 4.805379 5.409623 2.567402 5.213751 47 H 3.538340 4.576942 6.401318 3.903345 5.931481 48 H 4.648444 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850255 6.688095 0.000000 9 N 9.807055 12.012299 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863071 0.000000 11 C 2.201369 1.318663 5.760559 11.720544 2.082952 12 C 2.440317 3.587320 3.289168 9.910078 3.468046 13 C 3.198288 4.419694 2.953878 9.960637 4.224019 14 C 4.643566 5.818266 2.463257 10.008172 5.715091 15 C 5.691022 6.889050 3.133078 10.287433 6.726709 16 C 4.971810 6.463476 1.301537 8.865643 6.189132 17 C 6.463533 8.097457 2.300814 7.744381 7.716025 18 C 5.740915 7.617431 1.376349 6.843734 7.045183 19 C 8.882511 11.095721 6.465056 1.159414 9.992922 20 C 6.220563 8.289060 2.455743 5.377781 7.515893 21 C 7.229080 9.254615 3.729606 4.819514 8.482281 22 C 7.971886 10.079861 4.867800 3.501349 9.181026 23 C 7.830840 10.036755 5.070825 2.586423 9.011793 24 C 6.911035 9.155725 4.228668 3.501567 8.108688 25 C 6.047414 8.245435 2.849237 4.820622 7.316378 26 C 3.621260 4.165706 4.409947 11.310341 4.258539 27 C 4.000670 4.543392 5.167415 11.524349 4.469961 28 C 4.962966 4.962431 6.510103 12.848679 5.124520 29 C 5.550343 5.068325 7.178616 13.908596 5.572778 30 C 5.280025 4.722878 6.658384 13.739976 5.398668 31 C 4.366356 4.258655 5.336320 12.503020 4.761854 32 H 2.094531 2.144697 6.883063 10.891949 1.077440 33 H 3.224362 2.147002 6.088920 12.467798 3.140536 34 H 3.497415 5.417408 1.961283 8.143398 4.744697 35 H 5.063385 5.866725 3.314893 10.914407 6.005896 36 H 7.351109 8.954522 3.340556 7.705689 8.582012 37 H 7.624907 9.511905 4.075901 5.620154 8.858051 38 H 8.841482 10.899543 5.825720 3.483166 10.018463 39 H 7.088754 9.347405 4.861796 3.484089 8.221083 40 H 5.505116 7.690778 2.492032 5.631990 6.768425 41 H 3.954438 4.918947 4.919413 10.749320 4.542462 42 H 6.461703 5.754148 8.247090 14.916445 6.338557 43 H 6.035288 5.191623 7.413519 14.629794 6.057130 44 H 3.283769 3.899718 3.763641 10.633756 4.107086 45 H 2.618468 4.195365 2.695703 8.930891 3.814511 46 H 5.622655 7.074747 2.924618 9.531929 6.711151 47 H 6.651941 7.841406 3.442836 10.486337 7.718222 48 H 5.879869 6.795544 4.132800 11.228139 6.761085 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439264 1.547849 0.000000 14 C 4.696044 2.528894 1.560215 0.000000 15 C 5.866815 3.896902 2.549982 1.529058 0.000000 16 C 5.365692 2.892106 2.503807 1.499649 2.477763 17 C 7.054186 4.644503 4.772222 3.903889 4.682939 18 C 6.703043 4.263524 4.238386 3.656511 4.326009 19 C 10.730369 8.835953 8.881157 8.881419 9.192107 20 C 7.544428 5.242691 5.249812 4.912711 5.438182 21 C 8.531361 6.309998 6.508865 6.131031 6.725123 22 C 9.485460 7.381147 7.567837 7.321307 7.829407 23 C 9.563991 7.548625 7.585021 7.508312 7.869307 24 C 8.698341 6.686772 6.541381 6.558235 6.809040 25 C 7.652544 5.486605 5.287191 5.200070 5.508845 26 C 3.289658 2.527683 1.516853 2.516192 3.004263 27 C 4.022743 3.635860 2.525835 3.555050 3.567978 28 C 4.603252 4.771022 3.793505 4.696189 4.572091 29 C 4.614907 5.106163 4.334264 5.072574 5.081128 30 C 3.982033 4.384012 3.832055 4.406799 4.702406 31 C 3.266207 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118971 6.635844 7.563623 33 H 1.077243 2.824365 3.702395 4.709082 5.898164 34 H 4.704725 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918795 5.584698 5.821964 4.936893 5.688617 37 H 8.707622 6.489524 6.815483 6.306817 7.009123 38 H 10.311785 8.253930 8.534801 8.253646 8.805278 39 H 9.001718 7.130996 6.869988 7.025347 7.144831 40 H 7.110037 4.979877 4.552395 4.566397 4.737565 41 H 4.531319 3.894747 2.722406 3.780365 3.654291 42 H 5.438292 6.153166 5.413616 6.115859 6.037378 43 H 4.437381 5.042179 4.676268 5.095392 5.453636 44 H 2.639230 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087350 2.157229 2.846464 4.213116 46 H 6.183675 4.175039 2.772093 2.157869 1.088363 47 H 6.752540 4.686161 3.498511 2.163458 1.088352 48 H 5.818377 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218367 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521180 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192002 5.722770 10.258218 6.734810 27 C 4.828117 7.187909 6.530275 10.534331 7.363073 28 C 6.071574 8.466906 7.874884 11.877205 8.739272 29 C 6.522922 8.911646 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682278 9.047106 31 C 4.500105 6.782034 6.560217 11.426417 7.714704 32 H 7.059224 8.501367 7.732728 10.104700 8.038698 33 H 5.474131 7.182621 7.017621 11.440408 8.010774 34 H 2.470336 4.214151 3.203506 7.088258 3.802757 35 H 2.117634 4.259899 4.326776 9.774103 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825384 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032646 2.677032 4.580277 2.144399 41 H 4.847957 7.102633 6.268690 9.801406 6.920513 42 H 7.580114 9.971408 9.579858 13.921144 10.586346 43 H 6.474605 8.684661 8.601620 13.555065 9.809003 44 H 3.044617 4.662549 4.599608 9.535420 5.744032 45 H 2.631765 3.929836 3.455210 7.854346 4.314546 46 H 2.745160 4.782395 4.140473 8.473113 5.014393 47 H 2.699092 4.526509 4.395802 9.382217 5.560867 48 H 3.427878 5.713619 5.374971 10.150542 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015530 9.053868 8.999572 7.885044 6.674446 27 C 8.706643 9.618976 9.369382 8.139043 7.046760 28 C 10.083630 11.000460 10.732928 9.484244 8.412849 29 C 10.820397 11.833979 11.694229 10.505100 9.356411 30 C 10.279631 11.387071 11.407668 10.316510 9.085680 31 C 8.923645 10.050474 10.126491 9.084974 7.825999 32 H 8.965988 9.529676 9.243950 8.345861 7.705033 33 H 8.978209 10.028548 10.214736 9.380392 8.252637 34 H 5.149240 6.027621 5.844139 4.703380 3.517875 35 H 6.802474 8.064207 8.377841 7.511495 6.139665 36 H 2.909838 4.235140 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399748 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286414 9.087087 8.705362 7.418604 6.423745 42 H 11.894956 12.899878 12.734362 11.525825 10.396851 43 H 10.990511 12.148163 12.253525 11.212327 9.951662 44 H 6.707983 7.877720 8.206658 7.445525 6.197694 45 H 5.310504 6.356019 6.568144 5.796693 4.630923 46 H 6.362721 7.338453 7.212620 6.061720 4.842013 47 H 6.749213 7.894668 8.044735 7.085135 5.784557 48 H 7.780694 8.868323 8.852744 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138644 5.137657 5.712883 6.259622 6.255189 33 H 3.393895 4.307498 4.737146 4.448510 3.557994 34 H 3.181744 3.591565 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234987 8.256590 9.528854 9.938516 9.113530 37 H 8.326248 9.154245 10.513603 11.135758 10.472794 38 H 10.034495 10.646432 12.028825 12.830284 12.335237 39 H 8.101035 8.172773 9.469658 10.584651 10.536105 40 H 5.845627 6.097656 7.445858 8.444699 8.270178 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898891 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124757 5.451764 46 H 3.360043 3.611730 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522612 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717601 0.000000 33 H 2.932026 4.152755 0.000000 34 H 4.416203 5.388307 5.246263 0.000000 35 H 2.804265 7.004589 4.399252 3.488744 0.000000 36 H 7.763667 9.348785 8.016684 5.250525 5.199778 37 H 9.098720 9.414831 9.050784 5.696795 6.828833 38 H 10.984092 10.351018 10.832930 7.057632 8.936630 39 H 9.377328 8.350106 9.752870 4.963914 8.038061 40 H 7.067254 7.169740 7.724700 2.691004 5.585012 41 H 3.358322 5.064654 5.006787 3.154351 4.414026 42 H 3.376736 6.943203 5.222279 6.904329 5.947166 43 H 2.129381 6.933906 3.785068 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533728 2.451193 45 H 4.130997 4.682283 3.705195 2.395459 3.255559 46 H 4.353279 7.438495 6.391970 2.552895 3.054031 47 H 4.500951 8.579687 6.691637 3.837268 2.508572 48 H 3.199570 7.595272 5.774928 3.652587 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263617 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768752 4.285793 4.942309 2.466011 0.000000 41 H 8.175887 8.844789 10.138241 7.348363 5.422643 42 H 10.993721 12.213762 13.900956 11.566662 9.466217 43 H 9.610342 11.099111 13.062651 11.485675 9.182404 44 H 5.522559 6.719482 8.685157 7.983119 5.777188 45 H 4.826454 5.503147 7.206608 6.318486 4.272245 46 H 5.800016 6.802141 8.358510 6.287315 3.970827 47 H 5.429685 6.936620 8.818331 7.499759 5.133096 48 H 6.718209 8.072402 9.857012 7.990508 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715565 0.000000 45 H 4.478326 7.181640 6.118504 1.767085 0.000000 46 H 3.371502 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816434 6.074741 4.766716 4.906402 48 H 3.315799 5.104003 4.705289 4.427657 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496168683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097647681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000009 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000097 0.000005691 0.000002260 2 9 0.000002911 0.000004326 0.000001998 3 9 -0.000002721 -0.000002445 -0.000001299 4 8 -0.000001092 -0.000001370 -0.000000667 5 7 0.000004826 -0.000001441 -0.000000115 6 7 0.000004412 -0.000003597 -0.000000720 7 7 0.000007583 -0.000003117 -0.000000457 8 7 -0.000001471 0.000001350 0.000000249 9 7 -0.000003694 -0.000007439 -0.000003341 10 6 0.000006215 -0.000004664 -0.000001184 11 6 0.000006474 -0.000000896 0.000000860 12 6 0.000003248 0.000000551 0.000000569 13 6 0.000000134 0.000000730 0.000000275 14 6 -0.000001114 0.000003197 0.000001070 15 6 -0.000004065 0.000003433 0.000000836 16 6 -0.000000765 0.000003080 0.000001174 17 6 -0.000000371 0.000004042 0.000001536 18 6 -0.000001096 0.000001747 0.000000451 19 6 -0.000003175 -0.000005901 -0.000002697 20 6 -0.000001617 -0.000000268 -0.000000282 21 6 -0.000000888 -0.000000040 -0.000000067 22 6 -0.000001323 -0.000001930 -0.000000927 23 6 -0.000002690 -0.000004001 -0.000001851 24 6 -0.000003428 -0.000004236 -0.000001941 25 6 -0.000002914 -0.000002341 -0.000001297 26 6 0.000000160 0.000000836 0.000000373 27 6 -0.000001261 -0.000000878 -0.000000480 28 6 -0.000001399 -0.000000728 -0.000000423 29 6 -0.000000078 0.000001043 0.000000388 30 6 0.000001371 0.000002745 0.000001227 31 6 0.000001404 0.000002642 0.000001139 32 1 0.000006608 -0.000006714 -0.000001813 33 1 0.000006835 0.000000922 0.000001187 34 1 -0.000001341 -0.000001208 -0.000000579 35 1 -0.000000108 0.000004771 0.000001825 36 1 0.000000124 0.000004880 0.000001891 37 1 0.000000160 0.000001562 0.000000624 38 1 -0.000000792 -0.000001709 -0.000000755 39 1 -0.000004454 -0.000005836 -0.000002802 40 1 -0.000003522 -0.000002508 -0.000001415 41 1 -0.000002305 -0.000002280 -0.000001167 42 1 -0.000000191 0.000001052 0.000000383 43 1 0.000002442 0.000004155 0.000001909 44 1 0.000004056 0.000002366 0.000001395 45 1 0.000003144 0.000000101 0.000000418 46 1 -0.000005052 0.000001759 0.000000076 47 1 -0.000005023 0.000005047 0.000001341 48 1 -0.000004254 0.000003516 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007583 RMS 0.000002802 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 0.000000044 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.14D-11 DEPred=-1.83D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.02440912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 -0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91163 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91842 -0.00000 0.00000 -0.00000 -0.00000 1.91842 A34 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98587 0.00000 0.00000 -0.00000 -0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00000 -0.00000 2.15095 A41 2.14632 0.00000 0.00000 0.00000 0.00000 2.14633 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24841 0.00000 0.00000 0.00000 0.00000 2.24841 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09336 -0.00000 0.00000 0.00000 0.00000 2.09336 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 0.00000 0.00000 2.08218 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 -0.00000 0.00000 0.00000 0.00000 2.04481 A69 2.08938 0.00000 0.00000 -0.00000 -0.00000 2.08938 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06837 -0.00000 0.00000 -0.00000 -0.00000 2.06837 A73 2.07460 -0.00000 0.00000 -0.00000 -0.00000 2.07460 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14022 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A77 2.12061 0.00000 0.00000 -0.00000 -0.00000 2.12061 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08363 -0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 -0.00000 -3.12099 D5 1.24384 0.00000 0.00000 -0.00001 -0.00001 1.24383 D6 -0.85097 -0.00000 0.00000 -0.00001 -0.00001 -0.85099 D7 -2.93424 0.00000 0.00000 -0.00001 -0.00001 -2.93425 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07606 D10 -0.00818 0.00000 0.00000 0.00001 0.00001 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07200 D13 0.08210 0.00000 0.00000 -0.00000 -0.00000 0.08210 D14 -1.34737 0.00000 0.00000 0.00002 0.00002 -1.34736 D15 2.79722 0.00000 0.00000 0.00002 0.00002 2.79724 D16 0.75025 0.00000 0.00000 0.00002 0.00002 0.75027 D17 1.70800 0.00000 0.00000 0.00002 0.00002 1.70802 D18 -0.43060 0.00000 0.00000 0.00002 0.00002 -0.43057 D19 -2.47757 0.00000 0.00000 0.00002 0.00002 -2.47754 D20 -0.00288 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13837 0.00000 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3.13686 D85 0.00445 0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12362 0.00000 0.00000 -0.00000 -0.00000 -3.12362 D88 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01074 D89 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D90 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D91 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D92 -3.13563 0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D94 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 0.00000 0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 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 0.000031 0.000004 NO Predicted change in Energy=-1.537805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103194 6.706987 2 9 0 -1.697889 11.030900 3.033326 3 9 0 2.321175 9.169573 -0.074203 4 8 0 1.177291 8.315276 4.492401 5 7 0 1.079645 11.286680 4.980745 6 7 0 2.365486 11.070306 5.325323 7 7 0 2.158506 13.025112 4.211844 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577083 4.015056 12.028575 10 6 0 2.968300 12.140101 4.843932 11 6 0 0.977186 12.448412 4.315635 12 6 0 0.046926 10.313804 5.240876 13 6 0 0.063480 9.133604 4.239531 14 6 0 -1.258149 8.319285 4.395900 15 6 0 -1.262557 7.089616 3.487103 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170535 7.374852 8.072303 18 6 0 -0.877214 7.027834 7.795478 19 6 0 2.820746 4.525183 11.313058 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209409 6.270647 10.078577 22 6 0 0.686333 5.659753 10.934055 23 6 0 1.889813 5.153212 10.432549 24 6 0 2.181403 5.264917 9.070384 25 6 0 1.275732 5.875554 8.223220 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221347 9.171546 1.995039 28 6 0 1.317740 9.627877 0.693659 29 6 0 0.424141 10.533360 0.153402 30 6 0 -0.604211 11.000367 0.960198 31 6 0 -0.697878 10.542426 2.259059 32 1 0 4.029009 12.289440 4.959993 33 1 0 0.037381 12.824350 3.947002 34 1 0 0.991749 7.853980 5.328305 35 1 0 -2.085138 8.975126 4.125334 36 1 0 -2.727364 7.232226 8.982033 37 1 0 -1.127647 6.672359 10.482492 38 1 0 0.464427 5.577798 11.987983 39 1 0 3.110736 4.872444 8.683984 40 1 0 1.494952 5.956806 7.169188 41 1 0 1.937651 8.464622 2.381725 42 1 0 0.534641 10.864795 -0.868132 43 1 0 -1.328728 11.713608 0.596343 44 1 0 -0.907542 10.831523 5.209491 45 1 0 0.199175 9.921046 6.243318 46 1 0 -0.412159 6.452171 3.721670 47 1 0 -2.178106 6.518182 3.627618 48 1 0 -1.197720 7.387446 2.442131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849595 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382634 3.401846 5.619256 3.012848 0.000000 6 N 6.202053 4.665386 5.724477 3.113801 1.348681 7 N 7.487709 4.498618 5.767308 4.819133 2.185702 8 N 2.551100 5.225479 7.390689 2.793616 4.523578 9 N 9.328367 12.568290 13.214522 9.002490 10.430035 10 C 7.364443 5.126592 5.781943 4.237991 2.077032 11 C 6.296999 3.287808 5.641611 4.141751 1.342568 12 C 3.966859 2.903771 5.893347 2.414964 1.442451 13 C 3.993457 2.856061 4.868962 1.405054 2.493537 14 C 2.844649 3.066404 5.789333 2.437354 3.822663 15 C 3.752962 3.991133 5.463722 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301202 17 C 1.711866 6.243507 9.474284 4.990795 5.951790 18 C 2.538383 6.275041 8.760629 4.097415 5.467155 19 C 8.171580 11.458464 12.308113 7.974153 9.425894 20 C 3.975438 7.546963 9.488410 4.770955 6.242645 21 C 4.688188 8.631983 10.857558 6.108093 7.267058 22 C 6.059615 9.846586 11.669331 6.984823 8.201153 23 C 6.749030 10.107785 11.256512 6.766956 8.246088 24 C 6.283989 9.205517 9.944312 5.592035 7.362109 25 C 4.971899 7.896520 8.988367 4.458806 6.311291 26 C 5.204129 2.363726 3.615442 2.349641 2.869863 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503067 4.066513 1.344076 4.021577 4.602979 29 C 7.740954 3.611719 2.347437 4.930927 4.929545 30 C 6.833870 2.344126 3.602732 4.781205 4.368311 31 C 5.531248 1.355772 4.055061 3.669369 3.334827 32 H 8.283949 6.171980 6.163879 4.913747 3.115238 33 H 6.208889 2.657523 5.894336 4.682798 2.125880 34 H 4.138696 4.753305 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132802 10.547819 6.047820 6.851440 37 H 4.410462 8.649401 11.383069 6.625187 7.512211 38 H 6.753029 10.705037 12.721819 8.011598 9.059316 39 H 7.106788 9.642582 9.787470 5.758530 7.679957 40 H 4.915186 7.283270 7.966883 3.581686 5.776618 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889344 43 H 7.269946 2.557587 4.499282 5.745263 5.020508 44 H 3.696826 2.323811 6.411249 3.345481 2.051439 45 H 3.624992 3.890332 6.706614 2.569225 2.057735 46 H 4.223776 4.805380 5.409625 2.567399 5.213754 47 H 3.538314 4.576944 6.401318 3.903342 5.931481 48 H 4.648429 3.724840 4.678733 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850256 6.688091 0.000000 9 N 9.807044 12.012276 7.606813 0.000000 10 C 1.318932 1.355930 6.152131 10.863060 0.000000 11 C 2.201369 1.318663 5.760550 11.720512 2.082952 12 C 2.440317 3.587320 3.289155 9.910050 3.468047 13 C 3.198280 4.419698 2.953873 9.960630 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691014 6.889051 3.133089 10.287458 6.726703 16 C 4.971821 6.463480 1.301537 8.865644 6.189141 17 C 6.463573 8.097480 2.300814 7.744381 7.716061 18 C 5.740936 7.617438 1.376349 6.843735 7.045202 19 C 8.882504 11.095702 6.465057 1.159414 9.992914 20 C 6.220576 8.289060 2.455743 5.377781 7.515906 21 C 7.229124 9.254640 3.729608 4.819514 8.482324 22 C 7.971920 10.079877 4.867802 3.501348 9.181061 23 C 7.830838 10.036741 5.070826 2.586423 9.011792 24 C 6.910999 9.155685 4.228669 3.501567 8.108653 25 C 6.047382 8.245400 2.849237 4.820622 7.316347 26 C 3.621236 4.165705 4.409946 11.310338 4.258519 27 C 4.000642 4.543398 5.167416 11.524353 4.469939 28 C 4.962931 4.962430 6.510105 12.848685 5.124488 29 C 5.550306 5.068313 7.178617 13.908597 5.572740 30 C 5.279991 4.722859 6.658383 13.739970 5.398631 31 C 4.366329 4.258641 5.336318 12.503012 4.761826 32 H 2.094531 2.144697 6.883067 10.891948 1.077440 33 H 3.224362 2.147002 6.088907 12.467758 3.140536 34 H 3.497416 5.417418 1.961283 8.143397 4.744703 35 H 5.063380 5.866719 3.314892 10.914406 6.005888 36 H 7.351157 8.954550 3.340556 7.705690 8.582057 37 H 7.624979 9.511955 4.075904 5.620153 8.858123 38 H 8.841533 10.899574 5.825722 3.483165 10.018516 39 H 7.088688 9.347340 4.861795 3.484090 8.221017 40 H 5.505047 7.690717 2.492031 5.631990 6.768360 41 H 3.954415 4.918961 4.919416 10.749330 4.542449 42 H 6.461664 5.754134 8.247091 14.916448 6.338515 43 H 6.035255 5.191597 7.413517 14.629785 6.057091 44 H 3.283770 3.899716 3.763621 10.633720 4.107086 45 H 2.618476 4.195365 2.695690 8.930856 3.814516 46 H 5.622650 7.074754 2.924633 9.531961 6.711149 47 H 6.651936 7.841406 3.442851 10.486369 7.718217 48 H 5.879855 6.795543 4.132810 11.228164 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365694 2.892109 2.503808 1.499649 2.477763 17 C 7.054198 4.644519 4.772230 3.903888 4.682931 18 C 6.703042 4.263522 4.238387 3.656513 4.326014 19 C 10.730340 8.835927 8.881151 8.881423 9.192130 20 C 7.544418 5.242680 5.249810 4.912714 5.438193 21 C 8.531370 6.310006 6.508874 6.131034 6.725129 22 C 9.485461 7.381146 7.567842 7.321311 7.829417 23 C 9.563967 7.548603 7.585017 7.508316 7.869327 24 C 8.698297 6.686731 6.541366 6.558237 6.809068 25 C 7.652504 5.486566 5.287176 5.200073 5.508872 26 C 3.289671 2.527683 1.516853 2.516192 3.004263 27 C 4.022764 3.635859 2.525835 3.555050 3.567978 28 C 4.603271 4.771021 3.793505 4.696190 4.572092 29 C 4.614917 5.106161 4.334264 5.072575 5.081130 30 C 3.982035 4.384011 3.832055 4.406800 4.702408 31 C 3.266209 3.081920 2.546903 3.134063 3.707944 32 H 3.123155 4.454101 5.118963 6.635839 7.563613 33 H 1.077243 2.824366 3.702413 4.709088 5.898179 34 H 4.704734 2.636488 1.919518 2.479501 3.009347 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918810 5.584717 5.821973 4.936892 5.688607 37 H 8.707653 6.489552 6.815502 6.306821 7.009120 38 H 10.311798 8.253939 8.534812 8.253650 8.805284 39 H 9.001655 7.130941 6.869964 7.025349 7.144866 40 H 7.109978 4.979818 4.552367 4.566399 4.737601 41 H 4.531344 3.894747 2.722406 3.780365 3.654290 42 H 5.438302 6.153164 5.413616 6.115860 6.037380 43 H 4.437376 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087349 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772092 2.157869 1.088363 47 H 6.752544 4.686162 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964676 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938356 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258215 6.734810 27 C 4.828118 7.187914 6.530279 10.534336 7.363078 28 C 6.071576 8.466910 7.874888 11.877211 8.739277 29 C 6.522923 8.911650 8.507852 12.898830 9.517895 30 C 5.829170 8.135096 7.910537 12.682273 9.047105 31 C 4.500106 6.782039 6.560217 11.426409 7.714702 32 H 7.059234 8.501412 7.732755 10.104703 8.038719 33 H 5.474128 7.182620 7.017610 11.440370 8.010754 34 H 2.470338 4.214159 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825387 2.718478 2.721971 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032651 2.677034 4.580277 2.144399 41 H 4.847958 7.102639 6.268695 9.801415 6.920520 42 H 7.580116 9.971412 9.579861 13.921147 10.586349 43 H 6.474606 8.684666 8.601621 13.555057 9.809001 44 H 3.044612 4.662555 4.599597 9.535386 5.744011 45 H 2.631774 3.929863 3.455212 7.854313 4.314534 46 H 2.745160 4.782389 4.140480 8.473142 5.014409 47 H 2.699091 4.526496 4.395807 9.382247 5.560882 48 H 3.427878 5.713612 5.374975 10.150565 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999570 7.885034 6.674435 27 C 8.706655 9.618988 9.369387 8.139039 7.046755 28 C 10.083643 11.000472 10.732933 9.484242 8.412846 29 C 10.820406 11.833988 11.694231 10.505095 9.356406 30 C 10.279638 11.387076 11.407665 10.316499 9.085670 31 C 8.923651 10.050477 10.126485 9.084960 7.825986 32 H 8.966044 9.529724 9.243959 8.345830 7.705006 33 H 8.978203 10.028534 10.214704 9.380346 8.252595 34 H 5.149253 6.027632 5.844140 4.703369 3.517862 35 H 6.802474 8.064207 8.377841 7.511494 6.139663 36 H 2.909834 4.235137 5.267316 5.289055 4.294314 37 H 1.080592 2.125983 3.378663 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136462 1.079650 41 H 8.286430 9.087102 8.705371 7.418604 6.423743 42 H 11.894966 12.899887 12.734365 11.525821 10.396847 43 H 10.990516 12.148165 12.253519 11.212314 9.951650 44 H 6.707978 7.877707 8.206628 7.445480 6.197651 45 H 5.310514 6.356017 6.568116 5.796643 4.630874 46 H 6.362729 7.338468 7.212646 6.061756 4.842047 47 H 6.749215 7.894678 8.044761 7.085174 5.784594 48 H 7.780700 8.868334 8.852764 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137624 5.712836 6.259569 6.255141 33 H 3.393928 4.307541 4.737192 4.448552 3.558026 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234994 8.256595 9.528859 9.938521 9.113535 37 H 8.326266 9.154264 10.513622 11.135774 10.472809 38 H 10.034506 10.646448 12.028841 12.830297 12.335246 39 H 8.101016 8.172762 9.469650 10.584639 10.536088 40 H 5.845606 6.097641 7.445847 8.444686 8.270160 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668849 6.124754 5.451764 46 H 3.360044 3.611730 4.716620 5.485256 5.324350 47 H 3.995952 4.611066 5.522612 5.912995 5.448143 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717566 0.000000 33 H 2.932052 4.152755 0.000000 34 H 4.416203 5.388312 5.246274 0.000000 35 H 2.804266 7.004579 4.399252 3.488745 0.000000 36 H 7.763673 9.348839 8.016683 5.250534 5.199777 37 H 9.098734 9.414919 9.050796 5.696816 6.828834 38 H 10.984099 10.351088 10.832925 7.057647 8.936630 39 H 9.377307 8.350039 9.752810 4.963894 8.038059 40 H 7.067233 7.169674 7.724646 2.690972 5.585011 41 H 3.358322 5.064629 5.006829 3.154353 4.414025 42 H 3.376736 6.943145 5.222321 6.904330 5.947167 43 H 2.129381 6.933856 3.785091 6.532442 4.530476 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682290 3.705188 2.395451 3.255566 46 H 4.353281 7.438489 6.391989 2.552901 3.054031 47 H 4.500952 8.579680 6.691646 3.837274 2.508572 48 H 3.199572 7.595253 5.774948 3.652592 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263608 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844811 10.138260 7.348356 5.422631 42 H 10.993725 12.213778 13.900969 11.566652 9.466206 43 H 9.610346 11.099124 13.062657 11.485656 9.182386 44 H 5.522569 6.719496 8.685152 7.983062 5.777132 45 H 4.826484 5.503183 7.206617 6.318419 4.272174 46 H 5.800007 6.802141 8.358521 6.287360 3.970874 47 H 5.429669 6.936608 8.818333 7.499809 5.133149 48 H 6.718200 8.072401 9.857020 7.990541 5.625147 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371501 6.436921 6.187930 4.651638 4.331921 47 H 4.720204 6.816436 6.074744 4.766714 4.906408 48 H 3.315797 5.104005 4.705292 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496805672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098284672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000010 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 921 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2369 620. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000127 0.000005715 0.000002178 2 9 0.000002911 0.000004268 0.000002023 3 9 -0.000002781 -0.000002421 -0.000001255 4 8 -0.000001054 -0.000001326 -0.000000625 5 7 0.000004627 -0.000001163 0.000000312 6 7 0.000004736 -0.000003846 -0.000001038 7 7 0.000007347 -0.000003063 -0.000000131 8 7 -0.000001448 0.000001201 0.000000381 9 7 -0.000003582 -0.000007504 -0.000003296 10 6 0.000006280 -0.000004705 -0.000001006 11 6 0.000006447 -0.000001016 0.000000043 12 6 0.000003097 0.000000636 0.000000644 13 6 0.000000336 0.000000854 0.000000363 14 6 -0.000001138 0.000003177 0.000001097 15 6 -0.000004058 0.000003347 0.000000791 16 6 -0.000001040 0.000003264 0.000001060 17 6 -0.000000128 0.000004043 0.000001529 18 6 -0.000001118 0.000001678 0.000000611 19 6 -0.000003279 -0.000005897 -0.000002678 20 6 -0.000001650 -0.000000205 -0.000000314 21 6 -0.000000837 -0.000000030 -0.000000153 22 6 -0.000001436 -0.000001835 -0.000000866 23 6 -0.000002671 -0.000003983 -0.000001862 24 6 -0.000003465 -0.000004212 -0.000002139 25 6 -0.000002938 -0.000002372 -0.000001240 26 6 0.000000117 0.000000891 0.000000316 27 6 -0.000001319 -0.000000839 -0.000000460 28 6 -0.000001326 -0.000000748 -0.000000522 29 6 -0.000000075 0.000001010 0.000000399 30 6 0.000001352 0.000002735 0.000001268 31 6 0.000001515 0.000002587 0.000001216 32 1 0.000006593 -0.000006725 -0.000001771 33 1 0.000006900 0.000000869 0.000001173 34 1 -0.000001320 -0.000001171 -0.000000653 35 1 -0.000000121 0.000004769 0.000001835 36 1 0.000000130 0.000004858 0.000001895 37 1 0.000000163 0.000001589 0.000000630 38 1 -0.000000779 -0.000001701 -0.000000763 39 1 -0.000004442 -0.000005872 -0.000002803 40 1 -0.000003528 -0.000002547 -0.000001396 41 1 -0.000002298 -0.000002275 -0.000001145 42 1 -0.000000185 0.000001048 0.000000381 43 1 0.000002412 0.000004177 0.000001892 44 1 0.000004132 0.000002339 0.000001419 45 1 0.000003139 0.000000052 0.000000391 46 1 -0.000005086 0.000001781 0.000000061 47 1 -0.000005007 0.000005065 0.000001347 48 1 -0.000004254 0.000003505 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007504 RMS 0.000002803 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 0.000000038 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= -2.73D-11 DEPred=-1.54D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.02610913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49191 -0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85427 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 -0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 -0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.180867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103219 6.706996 2 9 0 -1.697902 11.030888 3.033312 3 9 0 2.321188 9.169577 -0.074194 4 8 0 1.177295 8.315295 4.492411 5 7 0 1.079630 11.286692 4.980749 6 7 0 2.365465 11.070329 5.325359 7 7 0 2.158500 13.025118 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577077 4.015019 12.028557 10 6 0 2.968284 12.140121 4.843967 11 6 0 0.977181 12.448412 4.315616 12 6 0 0.046911 10.313815 5.240872 13 6 0 0.063478 9.133612 4.239533 14 6 0 -1.258145 8.319283 4.395900 15 6 0 -1.262540 7.089610 3.487108 16 6 0 -1.427918 7.895401 5.824342 17 6 0 -2.170524 7.374877 8.072312 18 6 0 -0.877208 7.027842 7.795480 19 6 0 2.820742 4.525155 11.313044 20 6 0 0.069095 6.385301 8.712482 21 6 0 -0.209389 6.270677 10.078581 22 6 0 0.686352 5.659773 10.934055 23 6 0 1.889811 5.153194 10.432539 24 6 0 2.181384 5.264872 9.070368 25 6 0 1.275716 5.875518 8.223209 26 6 0 0.192784 9.629640 2.811920 27 6 0 1.221354 9.171552 1.995045 28 6 0 1.317746 9.627877 0.693663 29 6 0 0.424142 10.533350 0.153398 30 6 0 -0.604216 11.000353 0.960188 31 6 0 -0.697883 10.542418 2.259051 32 1 0 4.028989 12.289468 4.960052 33 1 0 0.037383 12.824338 3.946955 34 1 0 0.991752 7.853994 5.328312 35 1 0 -2.085138 8.975116 4.125328 36 1 0 -2.727349 7.232259 8.982045 37 1 0 -1.127610 6.672418 10.482503 38 1 0 0.464459 5.577840 11.987988 39 1 0 3.110701 4.872369 8.683961 40 1 0 1.494922 5.956749 7.169172 41 1 0 1.937662 8.464637 2.381737 42 1 0 0.534643 10.864780 -0.868138 43 1 0 -1.328738 11.713585 0.596327 44 1 0 -0.907558 10.831531 5.209476 45 1 0 0.199151 9.921062 6.243318 46 1 0 -0.412139 6.452173 3.721681 47 1 0 -2.178085 6.518170 3.627622 48 1 0 -1.197702 7.387436 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849584 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382609 3.401857 5.619261 3.012841 0.000000 6 N 6.202019 4.665403 5.724508 3.113802 1.348681 7 N 7.487687 4.498636 5.767305 4.819119 2.185702 8 N 2.551100 5.225483 7.390685 2.793617 4.523583 9 N 9.328367 12.568303 13.214511 9.002490 10.430056 10 C 7.364413 5.126613 5.781970 4.237986 2.077032 11 C 6.296983 3.287818 5.641592 4.141734 1.342568 12 C 3.966836 2.903772 5.893348 2.414963 1.442450 13 C 3.993448 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822663 15 C 3.752976 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474280 4.990789 5.951770 18 C 2.538383 6.275042 8.760624 4.097412 5.467150 19 C 8.171579 11.458476 12.308103 7.974153 9.425912 20 C 3.975438 7.546968 9.488403 4.770952 6.242648 21 C 4.688189 8.631981 10.857545 6.108081 7.267040 22 C 6.059615 9.846588 11.669318 6.984812 8.201143 23 C 6.749029 10.107795 11.256503 6.766955 8.246103 24 C 6.283988 9.205534 9.944310 5.592045 7.362145 25 C 4.971898 7.896535 8.988366 4.458817 6.311324 26 C 5.204123 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833864 2.344125 3.602732 4.781205 4.368322 31 C 5.531241 1.355772 4.055061 3.669369 3.334837 32 H 8.283915 6.172004 6.163922 4.913746 3.115238 33 H 6.208882 2.657522 5.894293 4.682776 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348670 4.011345 36 H 2.442361 7.132796 10.547815 6.047812 6.851415 37 H 4.410463 8.649390 11.383052 6.625167 7.512172 38 H 6.753030 10.705034 12.721802 8.011583 9.059295 39 H 7.106786 9.642606 9.787472 5.758549 7.680011 40 H 4.915183 7.283292 7.966890 3.581714 5.776674 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889354 43 H 7.269940 2.557587 4.499282 5.745263 5.020521 44 H 3.696808 2.323807 6.411246 3.345481 2.051440 45 H 3.624959 3.890329 6.706618 2.569227 2.057734 46 H 4.223789 4.805379 5.409623 2.567402 5.213752 47 H 3.538336 4.576943 6.401317 3.903344 5.931481 48 H 4.648442 3.724840 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688095 0.000000 9 N 9.807052 12.012294 7.606812 0.000000 10 C 1.318932 1.355930 6.152130 10.863068 0.000000 11 C 2.201369 1.318663 5.760557 11.720539 2.082952 12 C 2.440317 3.587320 3.289166 9.910074 3.468047 13 C 3.198287 4.419695 2.953877 9.960636 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691021 6.889050 3.133079 10.287437 6.726708 16 C 4.971812 6.463476 1.301537 8.865643 6.189133 17 C 6.463538 8.097460 2.300814 7.744381 7.716029 18 C 5.740917 7.617432 1.376349 6.843734 7.045185 19 C 8.882509 11.095717 6.465056 1.159414 9.992919 20 C 6.220564 8.289059 2.455743 5.377781 7.515894 21 C 7.229084 9.254618 3.729606 4.819514 8.482285 22 C 7.971889 10.079862 4.867800 3.501349 9.181029 23 C 7.830838 10.036752 5.070825 2.586423 9.011791 24 C 6.911029 9.155719 4.228668 3.501567 8.108683 25 C 6.047409 8.245430 2.849237 4.820622 7.316373 26 C 3.621258 4.165706 4.409947 11.310340 4.258537 27 C 4.000667 4.543393 5.167415 11.524349 4.469958 28 C 4.962962 4.962432 6.510103 12.848680 5.124517 29 C 5.550339 5.068324 7.178616 13.908596 5.572774 30 C 5.280021 4.722876 6.658384 13.739975 5.398664 31 C 4.366353 4.258654 5.336320 12.503018 4.761852 32 H 2.094531 2.144697 6.883063 10.891946 1.077440 33 H 3.224362 2.147002 6.088919 12.467792 3.140536 34 H 3.497415 5.417409 1.961283 8.143397 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351115 8.954525 3.340556 7.705689 8.582018 37 H 7.624915 9.511911 4.075901 5.620154 8.858059 38 H 8.841487 10.899546 5.825720 3.483166 10.018468 39 H 7.088744 9.347396 4.861796 3.484089 8.221074 40 H 5.505106 7.690770 2.492032 5.631990 6.768417 41 H 3.954435 4.918949 4.919414 10.749322 4.542460 42 H 6.461699 5.754147 8.247090 14.916446 6.338552 43 H 6.035284 5.191621 7.413518 14.629792 6.057126 44 H 3.283769 3.899718 3.763639 10.633751 4.107086 45 H 2.618469 4.195365 2.695701 8.930885 3.814512 46 H 5.622654 7.074748 2.924620 9.531933 6.711151 47 H 6.651941 7.841407 3.442838 10.486341 7.718222 48 H 5.879868 6.795545 4.132802 11.228143 6.761084 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866816 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054188 4.644505 4.772223 3.903889 4.682938 18 C 6.703043 4.263523 4.238386 3.656512 4.326010 19 C 10.730364 8.835949 8.881156 8.881419 9.192110 20 C 7.544426 5.242689 5.249811 4.912712 5.438183 21 C 8.531361 6.309999 6.508866 6.131031 6.725124 22 C 9.485459 7.381146 7.567837 7.321307 7.829409 23 C 9.563986 7.548622 7.585021 7.508313 7.869310 24 C 8.698334 6.686766 6.541380 6.558235 6.809044 25 C 7.652538 5.486599 5.287189 5.200071 5.508849 26 C 3.289659 2.527684 1.516853 2.516192 3.004263 27 C 4.022746 3.635860 2.525835 3.555050 3.567978 28 C 4.603254 4.771022 3.793505 4.696189 4.572091 29 C 4.614908 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384012 3.832055 4.406799 4.702407 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702397 4.709083 5.898166 34 H 4.704725 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918797 5.584700 5.821966 4.936893 5.688616 37 H 8.707625 6.489527 6.815485 6.306817 7.009123 38 H 10.311786 8.253931 8.534803 8.253646 8.805279 39 H 9.001709 7.130989 6.869985 7.025347 7.144836 40 H 7.110030 4.979869 4.552392 4.566397 4.737569 41 H 4.531322 3.894747 2.722406 3.780365 3.654290 42 H 5.438293 6.153166 5.413616 6.115859 6.037378 43 H 4.437380 5.042179 4.676268 5.095392 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846464 4.213117 46 H 6.183676 4.175039 2.772093 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818378 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715926 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964674 4.392368 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192003 5.722770 10.258218 6.734810 27 C 4.828117 7.187910 6.530275 10.534332 7.363074 28 C 6.071575 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135091 7.910536 12.682277 9.047106 31 C 4.500105 6.782034 6.560217 11.426415 7.714704 32 H 7.059225 8.501372 7.732731 10.104698 8.038699 33 H 5.474131 7.182621 7.017620 11.440402 8.010771 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117633 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718481 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667539 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801408 6.920514 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684662 8.601620 13.555063 9.809002 44 H 3.044617 4.662550 4.599607 9.535415 5.744029 45 H 2.631767 3.929839 3.455210 7.854341 4.314544 46 H 2.745160 4.782394 4.140474 8.473117 5.014395 47 H 2.699091 4.526508 4.395803 9.382222 5.560869 48 H 3.427878 5.713618 5.374972 10.150545 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409169 2.782550 2.404164 1.382318 0.000000 26 C 8.015531 9.053868 8.999572 7.885043 6.674445 27 C 8.706644 9.618977 9.369383 8.139042 7.046760 28 C 10.083632 11.000461 10.732929 9.484244 8.412849 29 C 10.820398 11.833980 11.694229 10.505100 9.356411 30 C 10.279632 11.387072 11.407667 10.316508 9.085679 31 C 8.923646 10.050474 10.126490 9.084972 7.825997 32 H 8.965993 9.529680 9.243949 8.345855 7.705029 33 H 8.978208 10.028545 10.214732 9.380386 8.252631 34 H 5.149242 6.027623 5.844139 4.703378 3.517873 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286416 9.087089 8.705363 7.418604 6.423745 42 H 11.894958 12.899879 12.734362 11.525824 10.396851 43 H 10.990511 12.148163 12.253524 11.212325 9.951660 44 H 6.707982 7.877718 8.206654 7.445519 6.197688 45 H 5.310505 6.356018 6.568140 5.796686 4.630916 46 H 6.362722 7.338455 7.212623 6.061724 4.842018 47 H 6.749214 7.894670 8.044739 7.085140 5.784562 48 H 7.780695 8.868325 8.852746 7.736729 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138641 5.137654 5.712878 6.259616 6.255184 33 H 3.393899 4.307504 4.737152 4.448515 3.557998 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234988 8.256590 9.528855 9.938517 9.113530 37 H 8.326250 9.154247 10.513605 11.135759 10.472796 38 H 10.034496 10.646434 12.028827 12.830285 12.335238 39 H 8.101033 8.172772 9.469657 10.584650 10.536103 40 H 5.845625 6.097654 7.445857 8.444698 8.270176 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611730 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717597 0.000000 33 H 2.932029 4.152755 0.000000 34 H 4.416203 5.388308 5.246264 0.000000 35 H 2.804265 7.004588 4.399252 3.488744 0.000000 36 H 7.763668 9.348791 8.016684 5.250527 5.199778 37 H 9.098721 9.414841 9.050785 5.696798 6.828833 38 H 10.984092 10.351024 10.832928 7.057634 8.936630 39 H 9.377326 8.350096 9.752862 4.963911 8.038061 40 H 7.067251 7.169731 7.724693 2.691001 5.585012 41 H 3.358322 5.064651 5.006792 3.154351 4.414025 42 H 3.376736 6.943197 5.222284 6.904329 5.947166 43 H 2.129381 6.933901 3.785071 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533727 2.451193 45 H 4.130997 4.682284 3.705194 2.395458 3.255560 46 H 4.353280 7.438494 6.391972 2.552895 3.054031 47 H 4.500951 8.579687 6.691639 3.837269 2.508572 48 H 3.199570 7.595270 5.774931 3.652588 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304027 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844792 10.138243 7.348363 5.422642 42 H 10.993721 12.213764 13.900957 11.566661 9.466216 43 H 9.610342 11.099112 13.062651 11.485673 9.182402 44 H 5.522560 6.719483 8.685155 7.983111 5.777181 45 H 4.826457 5.503151 7.206608 6.318477 4.272236 46 H 5.800015 6.802141 8.358512 6.287321 3.970833 47 H 5.429683 6.936619 8.818332 7.499765 5.133103 48 H 6.718208 8.072402 9.857013 7.990512 5.625119 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657636 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816434 6.074742 4.766716 4.906403 48 H 3.315798 5.104003 4.705290 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496321342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097800347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000008 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1364 31. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000107 0.000005691 0.000002249 2 9 0.000002880 0.000004337 0.000002014 3 9 -0.000002750 -0.000002431 -0.000001276 4 8 -0.000001085 -0.000001349 -0.000000665 5 7 0.000004933 -0.000001303 -0.000000123 6 7 0.000004549 -0.000003642 -0.000000729 7 7 0.000007445 -0.000003124 -0.000000434 8 7 -0.000001467 0.000001330 0.000000240 9 7 -0.000003703 -0.000007435 -0.000003355 10 6 0.000006205 -0.000004799 -0.000001100 11 6 0.000006393 -0.000000825 0.000000727 12 6 0.000003199 0.000000526 0.000000575 13 6 0.000000173 0.000000683 0.000000304 14 6 -0.000001138 0.000003188 0.000001091 15 6 -0.000004056 0.000003437 0.000000842 16 6 -0.000000786 0.000003107 0.000001168 17 6 -0.000000386 0.000004053 0.000001534 18 6 -0.000001078 0.000001749 0.000000459 19 6 -0.000003157 -0.000005916 -0.000002669 20 6 -0.000001609 -0.000000273 -0.000000267 21 6 -0.000000902 -0.000000027 -0.000000085 22 6 -0.000001344 -0.000001917 -0.000000918 23 6 -0.000002673 -0.000004005 -0.000001875 24 6 -0.000003430 -0.000004234 -0.000001965 25 6 -0.000002906 -0.000002350 -0.000001287 26 6 0.000000224 0.000000803 0.000000384 27 6 -0.000001231 -0.000000882 -0.000000525 28 6 -0.000001377 -0.000000762 -0.000000390 29 6 -0.000000065 0.000001033 0.000000377 30 6 0.000001369 0.000002768 0.000001170 31 6 0.000001371 0.000002681 0.000001167 32 1 0.000006621 -0.000006711 -0.000001808 33 1 0.000006851 0.000000906 0.000001184 34 1 -0.000001346 -0.000001192 -0.000000592 35 1 -0.000000117 0.000004775 0.000001822 36 1 0.000000121 0.000004877 0.000001898 37 1 0.000000164 0.000001562 0.000000625 38 1 -0.000000793 -0.000001709 -0.000000741 39 1 -0.000004456 -0.000005838 -0.000002799 40 1 -0.000003522 -0.000002511 -0.000001413 41 1 -0.000002320 -0.000002264 -0.000001171 42 1 -0.000000194 0.000001054 0.000000382 43 1 0.000002437 0.000004156 0.000001913 44 1 0.000004038 0.000002366 0.000001393 45 1 0.000003146 0.000000090 0.000000432 46 1 -0.000005057 0.000001762 0.000000074 47 1 -0.000005022 0.000005050 0.000001342 48 1 -0.000004255 0.000003515 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007445 RMS 0.000002802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 3.05D-11 DEPred=-1.18D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.52269432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85427 -0.00000 0.00000 -0.00000 -0.00000 1.85426 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12740 -0.00000 0.00000 0.00000 0.00000 2.12740 A5 2.23740 -0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78480 -0.00000 0.00000 -0.00000 -0.00000 1.78480 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 -0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13896 A14 2.21679 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97136 0.00000 0.00000 0.00000 0.00000 1.97136 A16 1.87802 -0.00000 0.00000 -0.00000 -0.00000 1.87802 A17 1.88560 -0.00000 0.00000 0.00000 0.00000 1.88560 A18 1.93275 0.00000 0.00000 -0.00000 -0.00000 1.93275 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000025 0.000004 NO Predicted change in Energy=-1.047949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103196 6.706988 2 9 0 -1.697890 11.030899 3.033325 3 9 0 2.321177 9.169573 -0.074203 4 8 0 1.177291 8.315277 4.492402 5 7 0 1.079644 11.286681 4.980745 6 7 0 2.365485 11.070308 5.325323 7 7 0 2.158503 13.025113 4.211844 8 7 0 -0.480523 7.326305 6.511777 9 7 0 3.577082 4.015053 12.028575 10 6 0 2.968298 12.140103 4.843932 11 6 0 0.977184 12.448413 4.315634 12 6 0 0.046926 10.313804 5.240876 13 6 0 0.063480 9.133604 4.239531 14 6 0 -1.258148 8.319285 4.395900 15 6 0 -1.262556 7.089616 3.487103 16 6 0 -1.427921 7.895398 5.824341 17 6 0 -2.170535 7.374854 8.072304 18 6 0 -0.877213 7.027835 7.795478 19 6 0 2.820746 4.525181 11.313057 20 6 0 0.069091 6.385300 8.712483 21 6 0 -0.209408 6.270649 10.078577 22 6 0 0.686334 5.659755 10.934055 23 6 0 1.889812 5.153210 10.432548 24 6 0 2.181401 5.264914 9.070383 25 6 0 1.275731 5.875551 8.223220 26 6 0 0.192784 9.629638 2.811920 27 6 0 1.221348 9.171546 1.995040 28 6 0 1.317741 9.627877 0.693660 29 6 0 0.424141 10.533360 0.153402 30 6 0 -0.604210 11.000367 0.960197 31 6 0 -0.697877 10.542426 2.259059 32 1 0 4.029007 12.289442 4.959993 33 1 0 0.037379 12.824350 3.947001 34 1 0 0.991749 7.853980 5.328305 35 1 0 -2.085138 8.975125 4.125334 36 1 0 -2.727363 7.232228 8.982034 37 1 0 -1.127645 6.672363 10.482493 38 1 0 0.464429 5.577801 11.987983 39 1 0 3.110733 4.872439 8.683983 40 1 0 1.494950 5.956802 7.169187 41 1 0 1.937652 8.464623 2.381726 42 1 0 0.534642 10.864794 -0.868132 43 1 0 -1.328728 11.713607 0.596343 44 1 0 -0.907543 10.831523 5.209491 45 1 0 0.199175 9.921047 6.243318 46 1 0 -0.412158 6.452171 3.721671 47 1 0 -2.178104 6.518182 3.627618 48 1 0 -1.197719 7.387445 2.442132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849594 0.000000 3 F 8.626095 5.410560 0.000000 4 O 4.647027 4.215468 4.784576 0.000000 5 N 5.382632 3.401846 5.619256 3.012848 0.000000 6 N 6.202051 4.665385 5.724476 3.113801 1.348681 7 N 7.487706 4.498618 5.767308 4.819133 2.185702 8 N 2.551100 5.225479 7.390689 2.793616 4.523578 9 N 9.328367 12.568291 13.214522 9.002490 10.430038 10 C 7.364441 5.126591 5.781943 4.237991 2.077032 11 C 6.296997 3.287807 5.641611 4.141751 1.342568 12 C 3.966857 2.903771 5.893347 2.414964 1.442451 13 C 3.993456 2.856061 4.868962 1.405054 2.493537 14 C 2.844650 3.066404 5.789333 2.437354 3.822663 15 C 3.752963 3.991133 5.463722 2.909592 5.033112 16 C 1.731160 4.206426 7.104370 2.955925 4.301202 17 C 1.711866 6.243506 9.474284 4.990795 5.951789 18 C 2.538383 6.275041 8.760629 4.097415 5.467155 19 C 8.171580 11.458464 12.308113 7.974153 9.425896 20 C 3.975438 7.546963 9.488409 4.770955 6.242646 21 C 4.688188 8.631983 10.857557 6.108092 7.267058 22 C 6.059615 9.846586 11.669330 6.984822 8.201153 23 C 6.749030 10.107786 11.256512 6.766956 8.246090 24 C 6.283989 9.205518 9.944313 5.592036 7.362112 25 C 4.971899 7.896521 8.988368 4.458807 6.311294 26 C 5.204129 2.363726 3.615442 2.349641 2.869862 27 C 6.352224 3.613472 2.343372 2.640446 3.661736 28 C 7.503067 4.066513 1.344076 4.021577 4.602979 29 C 7.740954 3.611719 2.347437 4.930927 4.929544 30 C 6.833870 2.344126 3.602732 4.781205 4.368311 31 C 5.531248 1.355772 4.055061 3.669369 3.334827 32 H 8.283947 6.171979 6.163878 4.913747 3.115238 33 H 6.208887 2.657522 5.894336 4.682798 2.125880 34 H 4.138696 4.753305 5.717102 0.972602 3.451370 35 H 2.844897 2.359799 6.090117 3.348669 4.011342 36 H 2.442361 7.132801 10.547819 6.047819 6.851438 37 H 4.410462 8.649399 11.383068 6.625186 7.512209 38 H 6.753029 10.705036 12.721818 8.011597 9.059315 39 H 7.106788 9.642584 9.787470 5.758532 7.679961 40 H 4.915186 7.283271 7.966884 3.581688 5.776623 41 H 6.501271 4.497501 2.583724 2.248423 3.931296 42 H 8.764900 4.498128 2.587625 5.970624 5.889344 43 H 7.269946 2.557587 4.499282 5.745264 5.020508 44 H 3.696823 2.323811 6.411250 3.345481 2.051439 45 H 3.624991 3.890332 6.706614 2.569225 2.057735 46 H 4.223777 4.805380 5.409625 2.567400 5.213754 47 H 3.538316 4.576943 6.401319 3.903343 5.931480 48 H 4.648430 3.724841 4.678733 3.271873 5.180249 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850257 6.688092 0.000000 9 N 9.807047 12.012279 7.606813 0.000000 10 C 1.318932 1.355930 6.152132 10.863063 0.000000 11 C 2.201369 1.318663 5.760550 11.720515 2.082952 12 C 2.440317 3.587320 3.289156 9.910052 3.468047 13 C 3.198279 4.419698 2.953874 9.960631 4.224015 14 C 4.643562 5.818265 2.463259 10.008176 5.715088 15 C 5.691014 6.889051 3.133089 10.287456 6.726703 16 C 4.971820 6.463479 1.301537 8.865644 6.189141 17 C 6.463572 8.097478 2.300814 7.744381 7.716060 18 C 5.740936 7.617438 1.376349 6.843735 7.045202 19 C 8.882506 11.095704 6.465057 1.159414 9.992917 20 C 6.220577 8.289061 2.455743 5.377781 7.515906 21 C 7.229123 9.254639 3.729608 4.819514 8.482323 22 C 7.971920 10.079877 4.867802 3.501348 9.181061 23 C 7.830840 10.036743 5.070826 2.586423 9.011794 24 C 6.911003 9.155688 4.228669 3.501567 8.108657 25 C 6.047385 8.245403 2.849237 4.820622 7.316350 26 C 3.621236 4.165704 4.409946 11.310338 4.258519 27 C 4.000641 4.543398 5.167416 11.524353 4.469939 28 C 4.962930 4.962430 6.510105 12.848685 5.124488 29 C 5.550305 5.068313 7.178617 13.908597 5.572739 30 C 5.279991 4.722858 6.658383 13.739971 5.398630 31 C 4.366328 4.258640 5.336318 12.503012 4.761826 32 H 2.094531 2.144697 6.883068 10.891951 1.077440 33 H 3.224363 2.147002 6.088908 12.467760 3.140536 34 H 3.497416 5.417418 1.961283 8.143397 4.744703 35 H 5.063380 5.866718 3.314892 10.914406 6.005888 36 H 7.351156 8.954548 3.340556 7.705690 8.582055 37 H 7.624977 9.511953 4.075904 5.620153 8.858120 38 H 8.841532 10.899573 5.825722 3.483165 10.018514 39 H 7.088693 9.347346 4.861795 3.484090 8.221023 40 H 5.505053 7.690722 2.492031 5.631990 6.768366 41 H 3.954414 4.918961 4.919416 10.749330 4.542449 42 H 6.461664 5.754134 8.247091 14.916448 6.338514 43 H 6.035254 5.191597 7.413517 14.629786 6.057090 44 H 3.283770 3.899715 3.763622 10.633721 4.107086 45 H 2.618476 4.195365 2.695690 8.930857 3.814516 46 H 5.622650 7.074754 2.924632 9.531959 6.711149 47 H 6.651936 7.841406 3.442850 10.486367 7.718217 48 H 5.879854 6.795543 4.132810 11.228163 6.761072 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439273 1.547849 0.000000 14 C 4.696046 2.528895 1.560214 0.000000 15 C 5.866822 3.896903 2.549982 1.529058 0.000000 16 C 5.365693 2.892108 2.503808 1.499649 2.477763 17 C 7.054197 4.644518 4.772229 3.903888 4.682932 18 C 6.703042 4.263522 4.238387 3.656513 4.326014 19 C 10.730343 8.835928 8.881151 8.881422 9.192129 20 C 7.544418 5.242680 5.249810 4.912714 5.438193 21 C 8.531370 6.310005 6.508873 6.131034 6.725128 22 C 9.485461 7.381146 7.567842 7.321310 7.829417 23 C 9.563969 7.548604 7.585017 7.508316 7.869326 24 C 8.698301 6.686734 6.541367 6.558237 6.809067 25 C 7.652507 5.486568 5.287176 5.200072 5.508870 26 C 3.289670 2.527683 1.516853 2.516192 3.004263 27 C 4.022764 3.635859 2.525835 3.555050 3.567978 28 C 4.603270 4.771021 3.793505 4.696190 4.572092 29 C 4.614917 5.106161 4.334264 5.072575 5.081130 30 C 3.982035 4.384011 3.832055 4.406800 4.702409 31 C 3.266208 3.081920 2.546903 3.134063 3.707945 32 H 3.123155 4.454101 5.118963 6.635839 7.563613 33 H 1.077243 2.824366 3.702412 4.709088 5.898178 34 H 4.704734 2.636488 1.919518 2.479501 3.009347 35 H 4.634410 2.753578 2.157479 1.089607 2.153862 36 H 7.918809 5.584716 5.821973 4.936892 5.688608 37 H 8.707651 6.489550 6.815501 6.306821 7.009120 38 H 10.311797 8.253938 8.534811 8.253650 8.805284 39 H 9.001660 7.130944 6.869966 7.025349 7.144864 40 H 7.109983 4.979822 4.552369 4.566398 4.737599 41 H 4.531344 3.894747 2.722406 3.780365 3.654290 42 H 5.438301 6.153164 5.413616 6.115860 6.037381 43 H 4.437375 5.042178 4.676268 5.095394 5.453638 44 H 2.639225 1.086291 2.183262 2.663868 4.134552 45 H 3.272436 1.087350 2.157230 2.846469 4.213120 46 H 6.183686 4.175039 2.772092 2.157869 1.088363 47 H 6.752544 4.686161 3.498510 2.163458 1.088352 48 H 5.818385 4.236235 2.805412 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367383 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586476 2.530805 1.466030 4.218368 0.000000 21 C 4.714139 3.015032 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417186 23 C 6.305753 5.195466 4.257322 1.427009 2.791360 24 C 5.521181 4.938355 3.753451 2.446539 2.417687 25 C 4.140547 3.761307 2.479090 3.709133 1.398285 26 C 3.835225 6.192008 5.722772 10.258216 6.734810 27 C 4.828118 7.187914 6.530279 10.534336 7.363077 28 C 6.071576 8.466910 7.874888 11.877211 8.739277 29 C 6.522923 8.911650 8.507852 12.898831 9.517895 30 C 5.829170 8.135095 7.910537 12.682274 9.047105 31 C 4.500106 6.782039 6.560217 11.426410 7.714702 32 H 7.059234 8.501410 7.732755 10.104706 8.038720 33 H 5.474128 7.182619 7.017610 11.440373 8.010755 34 H 2.470338 4.214159 3.203511 7.088257 3.802760 35 H 2.117633 4.259898 4.326775 9.774102 5.691207 36 H 3.478414 1.076108 2.207430 6.598734 2.934298 37 H 4.825386 2.718478 2.721971 4.570560 2.155810 38 H 6.851476 5.050245 4.634620 2.667538 3.396652 39 H 6.157533 5.876055 4.619403 2.667717 3.397226 40 H 3.756320 4.032650 2.677034 4.580277 2.144399 41 H 4.847958 7.102638 6.268695 9.801415 6.920520 42 H 7.580116 9.971412 9.579860 13.921147 10.586349 43 H 6.474606 8.684665 8.601620 13.555057 9.809001 44 H 3.044612 4.662553 4.599597 9.535387 5.744011 45 H 2.631774 3.929861 3.455212 7.854315 4.314534 46 H 2.745160 4.782389 4.140480 8.473140 5.014408 47 H 2.699091 4.526497 4.395807 9.382245 5.560881 48 H 3.427878 5.713613 5.374975 10.150563 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782791 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015539 9.053874 8.999571 7.885034 6.674436 27 C 8.706655 9.618987 9.369387 8.139039 7.046756 28 C 10.083642 11.000471 10.732933 9.484243 8.412847 29 C 10.820406 11.833987 11.694231 10.505096 9.356406 30 C 10.279637 11.387075 11.407665 10.316500 9.085670 31 C 8.923651 10.050477 10.126486 9.084961 7.825987 32 H 8.966044 9.529724 9.243961 8.345835 7.705010 33 H 8.978202 10.028534 10.214706 9.380349 8.252598 34 H 5.149252 6.027631 5.844140 4.703370 3.517863 35 H 6.802474 8.064207 8.377841 7.511494 6.139663 36 H 2.909835 4.235138 5.267316 5.289054 4.294314 37 H 1.080592 2.125983 3.378664 3.863256 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080277 2.141441 40 H 3.386427 3.862166 3.383962 2.136463 1.079650 41 H 8.286429 9.087102 8.705371 7.418604 6.423744 42 H 11.894966 12.899886 12.734365 11.525821 10.396847 43 H 10.990515 12.148164 12.253519 11.212315 9.951651 44 H 6.707977 7.877707 8.206629 7.445482 6.197653 45 H 5.310513 6.356017 6.568118 5.796645 4.630877 46 H 6.362729 7.338467 7.212645 6.061753 4.842045 47 H 6.749215 7.894677 8.044760 7.085172 5.784592 48 H 7.780700 8.868333 8.852763 7.736750 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385959 1.380407 32 H 5.138617 5.137624 5.712836 6.259568 6.255141 33 H 3.393927 4.307541 4.737192 4.448551 3.558025 34 H 3.181744 3.591567 4.973220 5.854987 5.614909 35 H 2.709681 3.938221 4.876685 4.949830 4.038915 36 H 7.234994 8.256595 9.528858 9.938520 9.113534 37 H 8.326264 9.154263 10.513621 11.135773 10.472808 38 H 10.034505 10.646448 12.028840 12.830296 12.335245 39 H 8.101017 8.172763 9.469651 10.584640 10.536089 40 H 5.845608 6.097642 7.445848 8.444688 8.270161 41 H 2.141702 1.078127 2.141732 3.396441 3.861581 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898895 4.197665 5.176232 5.237014 4.263451 45 H 3.443755 4.433335 5.668849 6.124754 5.451763 46 H 3.360044 3.611730 4.716621 5.485257 5.324350 47 H 3.995952 4.611066 5.522613 5.912995 5.448143 48 H 2.664145 3.038880 3.795290 4.214913 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717565 0.000000 33 H 2.932051 4.152755 0.000000 34 H 4.416203 5.388313 5.246274 0.000000 35 H 2.804266 7.004579 4.399251 3.488745 0.000000 36 H 7.763673 9.348838 8.016681 5.250534 5.199777 37 H 9.098733 9.414916 9.050794 5.696815 6.828834 38 H 10.984099 10.351086 10.832924 7.057646 8.936630 39 H 9.377309 8.350046 9.752815 4.963895 8.038059 40 H 7.067234 7.169681 7.724649 2.690974 5.585011 41 H 3.358322 5.064629 5.006829 3.154353 4.414025 42 H 3.376736 6.943144 5.222320 6.904330 5.947167 43 H 2.129381 6.933856 3.785090 6.532442 4.530476 44 H 2.971966 5.153378 2.541283 3.533721 2.451192 45 H 4.130997 4.682290 3.705188 2.395451 3.255567 46 H 4.353281 7.438490 6.391989 2.552900 3.054031 47 H 4.500952 8.579680 6.691646 3.837273 2.508572 48 H 3.199572 7.595253 5.774948 3.652591 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263609 0.000000 38 H 4.686192 2.449340 0.000000 39 H 6.304031 4.943502 4.291489 0.000000 40 H 4.768758 4.285793 4.942308 2.466010 0.000000 41 H 8.175893 8.844810 10.138260 7.348357 5.422632 42 H 10.993724 12.213777 13.900968 11.566653 9.466207 43 H 9.610346 11.099123 13.062657 11.485657 9.182387 44 H 5.522567 6.719494 8.685151 7.983064 5.777134 45 H 4.826482 5.503180 7.206616 6.318422 4.272178 46 H 5.800008 6.802141 8.358520 6.287357 3.970871 47 H 5.429670 6.936609 8.818333 7.499806 5.133146 48 H 6.718201 8.072401 9.857019 7.990539 5.625145 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657639 6.246479 4.715570 0.000000 45 H 4.478322 7.181638 6.118504 1.767085 0.000000 46 H 3.371502 6.436922 6.187931 4.651638 4.331921 47 H 4.720205 6.816436 6.074744 4.766714 4.906408 48 H 3.315797 5.104006 4.705292 4.427657 4.776973 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389089 0.0704139 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6497089023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6098568007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= 0.000008 -0.000010 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 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 0.000000119 0.000005717 0.000002189 2 9 0.000002928 0.000004265 0.000002013 3 9 -0.000002761 -0.000002431 -0.000001271 4 8 -0.000001064 -0.000001338 -0.000000632 5 7 0.000004568 -0.000001281 0.000000313 6 7 0.000004631 -0.000003790 -0.000001032 7 7 0.000007458 -0.000003050 -0.000000160 8 7 -0.000001451 0.000001217 0.000000385 9 7 -0.000003586 -0.000007500 -0.000003295 10 6 0.000006277 -0.000004624 -0.000001059 11 6 0.000006520 -0.000001057 0.000000153 12 6 0.000003126 0.000000648 0.000000639 13 6 0.000000317 0.000000870 0.000000349 14 6 -0.000001128 0.000003183 0.000001087 15 6 -0.000004064 0.000003354 0.000000793 16 6 -0.000001016 0.000003236 0.000001071 17 6 -0.000000135 0.000004036 0.000001528 18 6 -0.000001124 0.000001682 0.000000593 19 6 -0.000003277 -0.000005896 -0.000002684 20 6 -0.000001654 -0.000000206 -0.000000316 21 6 -0.000000832 -0.000000037 -0.000000142 22 6 -0.000001420 -0.000001846 -0.000000872 23 6 -0.000002686 -0.000003978 -0.000001853 24 6 -0.000003461 -0.000004216 -0.000002120 25 6 -0.000002940 -0.000002366 -0.000001250 26 6 0.000000076 0.000000911 0.000000314 27 6 -0.000001326 -0.000000842 -0.000000443 28 6 -0.000001346 -0.000000726 -0.000000533 29 6 -0.000000086 0.000001020 0.000000405 30 6 0.000001361 0.000002719 0.000001293 31 6 0.000001525 0.000002571 0.000001196 32 1 0.000006582 -0.000006722 -0.000001778 33 1 0.000006881 0.000000878 0.000001170 34 1 -0.000001319 -0.000001183 -0.000000642 35 1 -0.000000115 0.000004769 0.000001833 36 1 0.000000133 0.000004862 0.000001891 37 1 0.000000162 0.000001589 0.000000630 38 1 -0.000000778 -0.000001700 -0.000000769 39 1 -0.000004440 -0.000005870 -0.000002804 40 1 -0.000003528 -0.000002544 -0.000001397 41 1 -0.000002289 -0.000002285 -0.000001142 42 1 -0.000000184 0.000001047 0.000000384 43 1 0.000002416 0.000004174 0.000001893 44 1 0.000004136 0.000002339 0.000001418 45 1 0.000003136 0.000000059 0.000000387 46 1 -0.000005080 0.000001778 0.000000063 47 1 -0.000005009 0.000005061 0.000001346 48 1 -0.000004253 0.000003506 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007500 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000034 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.23D-11 DEPred=-1.05D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.20615345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R2 3.23496 0.00000 0.00000 0.00000 0.00000 3.23496 R3 2.56204 -0.00000 0.00000 0.00000 0.00000 2.56204 R4 2.53993 -0.00000 0.00000 -0.00000 -0.00000 2.53993 R5 2.65517 0.00000 0.00000 -0.00000 -0.00000 2.65517 R6 1.83795 -0.00000 0.00000 0.00000 0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 0.00000 0.00000 2.53709 R9 2.72584 -0.00000 0.00000 -0.00000 -0.00000 2.72584 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 0.00000 0.00000 -0.00000 -0.00000 2.49191 R13 2.45955 0.00000 0.00000 0.00000 0.00000 2.45955 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03607 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77039 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64354 -0.00000 0.00000 -0.00000 -0.00000 2.64354 R34 2.64238 -0.00000 0.00000 -0.00000 -0.00000 2.64238 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56209 A2 1.85426 0.00000 0.00000 0.00000 0.00000 1.85427 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12740 0.00000 0.00000 -0.00000 -0.00000 2.12740 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78480 0.00000 0.00000 0.00000 0.00000 1.78480 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95804 0.00000 0.00000 -0.00000 -0.00000 1.95804 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15041 0.00000 0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13896 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 0.00000 -0.00000 -0.00000 1.97136 A16 1.87802 0.00000 0.00000 0.00000 0.00000 1.87802 A17 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A18 1.93275 -0.00000 0.00000 0.00000 0.00000 1.93275 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91360 0.00000 0.00000 -0.00000 -0.00000 1.91360 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91163 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91842 0.00000 0.00000 0.00000 0.00000 1.91842 A34 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98587 -0.00000 0.00000 0.00000 0.00000 1.98587 A40 2.15095 0.00000 0.00000 0.00000 0.00000 2.15096 A41 2.14633 -0.00000 0.00000 -0.00000 -0.00000 2.14632 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24841 -0.00000 0.00000 -0.00000 -0.00000 2.24841 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09336 0.00000 0.00000 -0.00000 -0.00000 2.09336 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08218 0.00000 0.00000 -0.00000 -0.00000 2.08218 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04481 0.00000 0.00000 -0.00000 -0.00000 2.04481 A69 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08938 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A73 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 A74 2.14022 -0.00000 0.00000 -0.00000 -0.00000 2.14022 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09995 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A77 2.12061 0.00000 0.00000 0.00000 0.00000 2.12061 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08363 0.00000 0.00000 0.00000 0.00000 2.08363 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12099 0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24383 -0.00000 0.00000 0.00001 0.00001 1.24383 D6 -0.85098 0.00000 0.00000 0.00001 0.00001 -0.85098 D7 -2.93425 0.00000 0.00000 0.00001 0.00001 -2.93424 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07606 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07200 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08210 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34736 -0.00000 0.00000 -0.00002 -0.00002 -1.34737 D15 2.79724 -0.00000 0.00000 -0.00002 -0.00002 2.79722 D16 0.75027 -0.00000 0.00000 -0.00002 -0.00002 0.75025 D17 1.70802 -0.00000 0.00000 -0.00002 -0.00002 1.70800 D18 -0.43058 -0.00000 0.00000 -0.00002 -0.00002 -0.43059 D19 -2.47754 -0.00000 0.00000 -0.00002 -0.00002 -2.47756 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13426 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 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-0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 0.00000 0.00000 -0.00000 -0.00000 -0.01616 D124 -3.13697 -0.00000 0.00000 0.00000 0.00000 -3.13697 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.187626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706995 2 9 0 -1.697901 11.030888 3.033312 3 9 0 2.321187 9.169576 -0.074195 4 8 0 1.177295 8.315294 4.492410 5 7 0 1.079631 11.286691 4.980749 6 7 0 2.365466 11.070328 5.325358 7 7 0 2.158501 13.025117 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015023 12.028558 10 6 0 2.968285 12.140119 4.843966 11 6 0 0.977182 12.448411 4.315617 12 6 0 0.046912 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319283 4.395900 15 6 0 -1.262542 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820742 4.525157 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209390 6.270674 10.078581 22 6 0 0.686350 5.659772 10.934055 23 6 0 1.889811 5.153196 10.432539 24 6 0 2.181385 5.264875 9.070369 25 6 0 1.275717 5.875520 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221353 9.171551 1.995044 28 6 0 1.317746 9.627877 0.693662 29 6 0 0.424141 10.533351 0.153398 30 6 0 -0.604216 11.000354 0.960188 31 6 0 -0.697883 10.542419 2.259051 32 1 0 4.028991 12.289465 4.960050 33 1 0 0.037384 12.824339 3.946957 34 1 0 0.991751 7.853993 5.328311 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127613 6.672414 10.482502 38 1 0 0.464457 5.577837 11.987987 39 1 0 3.110704 4.872375 8.683962 40 1 0 1.494924 5.956753 7.169173 41 1 0 1.937661 8.464636 2.381736 42 1 0 0.534642 10.864781 -0.868137 43 1 0 -1.328738 11.713587 0.596328 44 1 0 -0.907557 10.831531 5.209477 45 1 0 0.199152 9.921061 6.243318 46 1 0 -0.412140 6.452173 3.721680 47 1 0 -2.178086 6.518171 3.627622 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382611 3.401857 5.619261 3.012842 0.000000 6 N 6.202021 4.665403 5.724508 3.113802 1.348681 7 N 7.487689 4.498636 5.767306 4.819120 2.185702 8 N 2.551100 5.225483 7.390686 2.793617 4.523583 9 N 9.328367 12.568302 13.214512 9.002489 10.430054 10 C 7.364415 5.126613 5.781970 4.237986 2.077032 11 C 6.296985 3.287818 5.641592 4.141734 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474281 4.990789 5.951771 18 C 2.538383 6.275042 8.760624 4.097412 5.467150 19 C 8.171579 11.458475 12.308104 7.974153 9.425910 20 C 3.975438 7.546968 9.488404 4.770952 6.242647 21 C 4.688189 8.631982 10.857546 6.108082 7.267041 22 C 6.059615 9.846588 11.669318 6.984813 8.201143 23 C 6.749029 10.107795 11.256503 6.766955 8.246101 24 C 6.283988 9.205532 9.944310 5.592044 7.362141 25 C 4.971898 7.896534 8.988366 4.458816 6.311321 26 C 5.204123 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833865 2.344125 3.602732 4.781205 4.368322 31 C 5.531241 1.355772 4.055061 3.669369 3.334837 32 H 8.283917 6.172003 6.163921 4.913746 3.115238 33 H 6.208884 2.657522 5.894295 4.682777 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348669 4.011345 36 H 2.442361 7.132796 10.547815 6.047812 6.851417 37 H 4.410463 8.649390 11.383053 6.625168 7.512175 38 H 6.753030 10.705035 12.721803 8.011584 9.059296 39 H 7.106786 9.642604 9.787471 5.758548 7.680006 40 H 4.915183 7.283290 7.966889 3.581712 5.776669 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889354 43 H 7.269940 2.557587 4.499282 5.745263 5.020521 44 H 3.696810 2.323807 6.411246 3.345481 2.051440 45 H 3.624961 3.890329 6.706618 2.569227 2.057734 46 H 4.223788 4.805379 5.409623 2.567401 5.213752 47 H 3.538335 4.576943 6.401317 3.903344 5.931481 48 H 4.648441 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807050 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863065 0.000000 11 C 2.201369 1.318663 5.760557 11.720536 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133080 10.287438 6.726708 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463539 8.097462 2.300814 7.744381 7.716031 18 C 5.740918 7.617432 1.376349 6.843735 7.045185 19 C 8.882507 11.095715 6.465056 1.159414 9.992917 20 C 6.220564 8.289059 2.455743 5.377781 7.515894 21 C 7.229086 9.254619 3.729607 4.819514 8.482287 22 C 7.971890 10.079862 4.867800 3.501349 9.181030 23 C 7.830837 10.036750 5.070825 2.586423 9.011790 24 C 6.911025 9.155715 4.228668 3.501567 8.108679 25 C 6.047406 8.245427 2.849237 4.820622 7.316370 26 C 3.621257 4.165706 4.409947 11.310340 4.258536 27 C 4.000667 4.543394 5.167415 11.524349 4.469958 28 C 4.962961 4.962432 6.510103 12.848680 5.124516 29 C 5.550338 5.068324 7.178616 13.908596 5.572774 30 C 5.280021 4.722876 6.658384 13.739974 5.398663 31 C 4.366353 4.258654 5.336320 12.503018 4.761851 32 H 2.094531 2.144697 6.883062 10.891943 1.077440 33 H 3.224362 2.147002 6.088918 12.467789 3.140536 34 H 3.497415 5.417409 1.961283 8.143397 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351117 8.954527 3.340556 7.705689 8.582020 37 H 7.624919 9.511914 4.075901 5.620154 8.858062 38 H 8.841488 10.899547 5.825720 3.483166 10.018470 39 H 7.088739 9.347390 4.861796 3.484089 8.221068 40 H 5.505101 7.690766 2.492032 5.631990 6.768411 41 H 3.954435 4.918949 4.919414 10.749322 4.542460 42 H 6.461699 5.754147 8.247090 14.916446 6.338551 43 H 6.035284 5.191620 7.413518 14.629792 6.057125 44 H 3.283769 3.899718 3.763638 10.633749 4.107086 45 H 2.618469 4.195365 2.695700 8.930883 3.814512 46 H 5.622654 7.074748 2.924621 9.531935 6.711150 47 H 6.651940 7.841407 3.442839 10.486343 7.718221 48 H 5.879867 6.795545 4.132802 11.228144 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054189 4.644506 4.772223 3.903889 4.682937 18 C 6.703043 4.263523 4.238386 3.656512 4.326010 19 C 10.730362 8.835947 8.881156 8.881420 9.192112 20 C 7.544425 5.242689 5.249811 4.912712 5.438184 21 C 8.531362 6.309999 6.508867 6.131032 6.725125 22 C 9.485459 7.381146 7.567837 7.321307 7.829409 23 C 9.563984 7.548620 7.585020 7.508313 7.869311 24 C 8.698331 6.686764 6.541378 6.558235 6.809046 25 C 7.652535 5.486597 5.287188 5.200071 5.508850 26 C 3.289660 2.527684 1.516853 2.516191 3.004263 27 C 4.022747 3.635860 2.525835 3.555050 3.567977 28 C 4.603255 4.771022 3.793505 4.696189 4.572091 29 C 4.614909 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384012 3.832055 4.406799 4.702406 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702398 4.709083 5.898167 34 H 4.704726 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918799 5.584702 5.821966 4.936893 5.688615 37 H 8.707627 6.489529 6.815487 6.306817 7.009123 38 H 10.311786 8.253931 8.534803 8.253647 8.805279 39 H 9.001704 7.130985 6.869984 7.025347 7.144838 40 H 7.110025 4.979866 4.552390 4.566397 4.737572 41 H 4.531323 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153166 5.413616 6.115859 6.037378 43 H 4.437381 5.042179 4.676268 5.095392 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846464 4.213117 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258218 6.734810 27 C 4.828117 7.187910 6.530276 10.534332 7.363074 28 C 6.071575 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135092 7.910536 12.682277 9.047106 31 C 4.500105 6.782035 6.560217 11.426415 7.714703 32 H 7.059225 8.501374 7.732732 10.104696 8.038699 33 H 5.474131 7.182622 7.017619 11.440399 8.010770 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801408 6.920514 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684662 8.601620 13.555063 9.809002 44 H 3.044617 4.662551 4.599607 9.535413 5.744028 45 H 2.631767 3.929841 3.455210 7.854339 4.314544 46 H 2.745160 4.782394 4.140475 8.473119 5.014396 47 H 2.699091 4.526507 4.395803 9.382223 5.560870 48 H 3.427878 5.713617 5.374972 10.150546 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706645 9.618978 9.369383 8.139042 7.046759 28 C 10.083632 11.000462 10.732929 9.484244 8.412849 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387072 11.407667 10.316508 9.085678 31 C 8.923646 10.050474 10.126490 9.084971 7.825996 32 H 8.965995 9.529681 9.243948 8.345851 7.705025 33 H 8.978208 10.028545 10.214729 9.380383 8.252628 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705364 7.418604 6.423745 42 H 11.894958 12.899879 12.734362 11.525824 10.396850 43 H 10.990512 12.148163 12.253524 11.212325 9.951659 44 H 6.707982 7.877717 8.206652 7.445516 6.197686 45 H 5.310505 6.356018 6.568138 5.796683 4.630913 46 H 6.362723 7.338457 7.212625 6.061727 4.842020 47 H 6.749214 7.894670 8.044741 7.085143 5.784564 48 H 7.780695 8.868325 8.852748 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138640 5.137653 5.712877 6.259615 6.255183 33 H 3.393900 4.307505 4.737153 4.448516 3.557999 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256591 9.528855 9.938517 9.113530 37 H 8.326251 9.154248 10.513607 11.135761 10.472797 38 H 10.034497 10.646435 12.028828 12.830286 12.335238 39 H 8.101031 8.172771 9.469656 10.584649 10.536102 40 H 5.845623 6.097653 7.445856 8.444697 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932030 4.152755 0.000000 34 H 4.416203 5.388307 5.246265 0.000000 35 H 2.804265 7.004588 4.399253 3.488744 0.000000 36 H 7.763668 9.348794 8.016685 5.250527 5.199778 37 H 9.098722 9.414845 9.050787 5.696799 6.828833 38 H 10.984093 10.351027 10.832929 7.057635 8.936630 39 H 9.377324 8.350090 9.752858 4.963910 8.038060 40 H 7.067250 7.169725 7.724689 2.690998 5.585012 41 H 3.358322 5.064651 5.006793 3.154352 4.414025 42 H 3.376736 6.943196 5.222286 6.904329 5.947166 43 H 2.129381 6.933900 3.785072 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533727 2.451194 45 H 4.130997 4.682284 3.705194 2.395458 3.255560 46 H 4.353279 7.438494 6.391973 2.552896 3.054031 47 H 4.500951 8.579686 6.691639 3.837269 2.508572 48 H 3.199570 7.595269 5.774931 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844793 10.138244 7.348362 5.422641 42 H 10.993721 12.213765 13.900958 11.566660 9.466215 43 H 9.610342 11.099113 13.062652 11.485672 9.182401 44 H 5.522562 6.719485 8.685155 7.983108 5.777178 45 H 4.826459 5.503153 7.206608 6.318473 4.272232 46 H 5.800014 6.802141 8.358512 6.287324 3.970836 47 H 5.429682 6.936618 8.818332 7.499769 5.133106 48 H 6.718207 8.072402 9.857014 7.990514 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816433 6.074742 4.766717 4.906403 48 H 3.315798 5.104003 4.705289 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6496254669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6097733682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-34893.chk" B after Tr= -0.000007 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2917 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1302 830. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55975833 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000005690 0.000002233 2 9 0.000002869 0.000004344 0.000002028 3 9 -0.000002780 -0.000002423 -0.000001254 4 8 -0.000001078 -0.000001359 -0.000000672 5 7 0.000004946 -0.000001275 -0.000000102 6 7 0.000004685 -0.000003678 -0.000000752 7 7 0.000007413 -0.000003146 -0.000000380 8 7 -0.000001482 0.000001329 0.000000267 9 7 -0.000003631 -0.000007483 -0.000003287 10 6 0.000006186 -0.000004851 -0.000001091 11 6 0.000006324 -0.000000730 0.000000641 12 6 0.000003117 0.000000498 0.000000568 13 6 0.000000224 0.000000708 0.000000370 14 6 -0.000001147 0.000003162 0.000001088 15 6 -0.000004041 0.000003420 0.000000842 16 6 -0.000000769 0.000003120 0.000001185 17 6 -0.000000364 0.000004042 0.000001537 18 6 -0.000001080 0.000001763 0.000000424 19 6 -0.000003441 -0.000005726 -0.000002937 20 6 -0.000001614 -0.000000262 -0.000000298 21 6 -0.000000884 -0.000000059 -0.000000015 22 6 -0.000001179 -0.000001997 -0.000000966 23 6 -0.000002590 -0.000004054 -0.000001799 24 6 -0.000003465 -0.000004237 -0.000001796 25 6 -0.000002833 -0.000002388 -0.000001262 26 6 0.000000237 0.000000789 0.000000404 27 6 -0.000001189 -0.000000895 -0.000000586 28 6 -0.000001399 -0.000000742 -0.000000405 29 6 -0.000000034 0.000000999 0.000000395 30 6 0.000001407 0.000002766 0.000001119 31 6 0.000001337 0.000002717 0.000001175 32 1 0.000006618 -0.000006722 -0.000001815 33 1 0.000006848 0.000000903 0.000001196 34 1 -0.000001347 -0.000001177 -0.000000602 35 1 -0.000000133 0.000004789 0.000001820 36 1 0.000000112 0.000004869 0.000001905 37 1 0.000000134 0.000001561 0.000000622 38 1 -0.000000815 -0.000001708 -0.000000782 39 1 -0.000004482 -0.000005806 -0.000002806 40 1 -0.000003524 -0.000002496 -0.000001422 41 1 -0.000002329 -0.000002266 -0.000001165 42 1 -0.000000199 0.000001053 0.000000397 43 1 0.000002430 0.000004166 0.000001918 44 1 0.000004058 0.000002359 0.000001391 45 1 0.000003154 0.000000089 0.000000432 46 1 -0.000005070 0.000001772 0.000000072 47 1 -0.000005024 0.000005053 0.000001343 48 1 -0.000004256 0.000003518 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000060 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= 0.00D+00 DEPred=-9.19D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00224 0.00239 0.00334 0.00402 0.00695 Eigenvalues --- 0.00893 0.01149 0.01396 0.01694 0.01745 Eigenvalues --- 0.01811 0.01893 0.01972 0.02114 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02241 0.02244 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02295 Eigenvalues --- 0.02310 0.02317 0.02321 0.02332 0.02562 Eigenvalues --- 0.02606 0.02689 0.03897 0.04550 0.04727 Eigenvalues --- 0.04867 0.04986 0.05443 0.05456 0.05595 Eigenvalues --- 0.05664 0.05701 0.05982 0.06552 0.07057 Eigenvalues --- 0.07622 0.08429 0.08505 0.09620 0.12792 Eigenvalues --- 0.14807 0.15565 0.15890 0.15908 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16031 0.16092 0.16168 0.16602 0.17232 Eigenvalues --- 0.19134 0.19640 0.21107 0.22063 0.22230 Eigenvalues --- 0.22927 0.22977 0.23192 0.23722 0.24121 Eigenvalues --- 0.24328 0.24678 0.24967 0.25000 0.25052 Eigenvalues --- 0.25335 0.25824 0.26050 0.26556 0.26696 Eigenvalues --- 0.29577 0.30057 0.30507 0.31122 0.32512 Eigenvalues --- 0.33760 0.34739 0.34949 0.34985 0.35060 Eigenvalues --- 0.35091 0.35239 0.35443 0.35853 0.35950 Eigenvalues --- 0.35992 0.36011 0.36048 0.36085 0.36179 Eigenvalues --- 0.36432 0.36493 0.36744 0.37429 0.39007 Eigenvalues --- 0.39257 0.40608 0.41651 0.42560 0.42975 Eigenvalues --- 0.43274 0.43851 0.46057 0.46205 0.47007 Eigenvalues --- 0.47165 0.47418 0.47636 0.48062 0.48355 Eigenvalues --- 0.48845 0.49658 0.50813 0.52197 0.52912 Eigenvalues --- 0.53581 0.53777 0.54707 0.55831 0.60411 Eigenvalues --- 0.63768 0.68828 1.29143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-7.59746334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23955692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00000 0.00000 0.00000 3.27142 R2 3.23496 -0.00000 0.00000 -0.00000 -0.00000 3.23496 R3 2.56204 0.00000 0.00000 -0.00000 -0.00000 2.56204 R4 2.53993 -0.00000 0.00000 0.00000 0.00000 2.53993 R5 2.65517 -0.00000 0.00000 0.00000 0.00000 2.65517 R6 1.83795 0.00000 0.00000 -0.00000 -0.00000 1.83795 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53709 0.00000 0.00000 -0.00000 -0.00000 2.53709 R9 2.72584 0.00000 0.00000 0.00000 0.00000 2.72584 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 0.00000 0.00000 0.00000 2.49191 R13 2.45955 -0.00000 0.00000 -0.00000 -0.00000 2.45955 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03607 0.00000 0.00000 0.00000 0.00000 2.03607 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83393 0.00000 0.00000 0.00000 0.00000 2.83393 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77039 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64354 0.00000 0.00000 0.00000 0.00000 2.64354 R34 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R35 2.60987 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-0.00000 -0.00148 D104 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D105 0.02863 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11943 0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D112 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00098 -0.00000 0.00000 0.00000 0.00000 -0.00098 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D117 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D118 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01616 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 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 0.000048 0.000004 NO Predicted change in Energy=-3.678830D-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) 1.7312 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7119 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3558 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4051 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9726 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3426 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4425 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3189 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3559 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3187 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3015 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0873 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5602 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5291 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4996 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.427 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3987 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0801 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3823 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0796 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3911 -DE/DX = 0.0 ! ! R44 R(26,31) 1.39 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3824 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3821 -DE/DX = 0.0 ! ! R48 R(29,30) 1.388 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3804 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.501 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2414 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7646 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8911 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.1933 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2613 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2913 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1877 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2514 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5375 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2092 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4295 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5532 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0129 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9506 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6025 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0371 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7381 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6328 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7725 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6412 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4554 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9937 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9088 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1269 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.7072 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2605 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8092 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6908 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7849 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5286 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7073 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9174 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3609 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5096 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7812 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6999 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5243 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7818 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.2405 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9755 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5478 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6211 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8242 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9786 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4984 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5214 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2148 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8633 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9219 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7991 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2471 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9492 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7448 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3118 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9421 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9635 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0326 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0037 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7336 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9405 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3257 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7961 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9026 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5323 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3074 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1593 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7129 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7729 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5141 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5091 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8655 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6253 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1792 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3181 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5022 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0507 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5661 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3829 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8209 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8966 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.272 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9934 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9923 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0311 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5019 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3055 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8195 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2655 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.7583 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1208 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3693 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2454 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4685 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7516 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0127 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.7042 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.1969 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.2708 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.9881 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.8631 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.6692 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -141.9519 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1646 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3637 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1027 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6223 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.337 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5802 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3601 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8325 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.609 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8152 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.6292 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.4075 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.4436 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.6075 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6441 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.3198 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.214 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7493 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.2868 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.1914 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.558 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.231 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6546 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9052 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3058 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5156 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.7351 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.524 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.8983 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.4847 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5611 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8219 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9456 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6714 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4771 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.4592 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4983 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.2864 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6958 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7382 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.4226 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.5953 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4472 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.78 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7972 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.593 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8297 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.2003 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3769 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5749 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8845 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4585 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.082 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 169.0379 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.8949 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.4444 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.6228 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7861 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9991 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2804 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9344 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9413 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.3371 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1243 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7285 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2547 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8404 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9702 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6155 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7862 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0714 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1989 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6586 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9397 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2049 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0822 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9376 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0544 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5474 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9092 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3074 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5515 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5227 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0847 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.8411 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6403 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5613 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7304 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0679 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9838 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0743 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0586 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9996 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8093 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.056 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2491 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9976 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2591 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5794 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9907 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1708 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.916 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1072 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9261 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103217 6.706995 2 9 0 -1.697901 11.030888 3.033312 3 9 0 2.321187 9.169576 -0.074195 4 8 0 1.177295 8.315294 4.492410 5 7 0 1.079631 11.286691 4.980749 6 7 0 2.365466 11.070328 5.325358 7 7 0 2.158501 13.025117 4.211847 8 7 0 -0.480522 7.326302 6.511775 9 7 0 3.577078 4.015023 12.028558 10 6 0 2.968285 12.140119 4.843966 11 6 0 0.977182 12.448411 4.315617 12 6 0 0.046912 10.313814 5.240873 13 6 0 0.063478 9.133611 4.239533 14 6 0 -1.258145 8.319283 4.395900 15 6 0 -1.262542 7.089611 3.487108 16 6 0 -1.427919 7.895401 5.824342 17 6 0 -2.170525 7.374875 8.072311 18 6 0 -0.877209 7.027841 7.795479 19 6 0 2.820742 4.525157 11.313045 20 6 0 0.069095 6.385300 8.712482 21 6 0 -0.209390 6.270674 10.078581 22 6 0 0.686350 5.659772 10.934055 23 6 0 1.889811 5.153196 10.432539 24 6 0 2.181385 5.264875 9.070369 25 6 0 1.275717 5.875520 8.223209 26 6 0 0.192784 9.629639 2.811920 27 6 0 1.221353 9.171551 1.995044 28 6 0 1.317746 9.627877 0.693662 29 6 0 0.424141 10.533351 0.153398 30 6 0 -0.604216 11.000354 0.960188 31 6 0 -0.697883 10.542419 2.259051 32 1 0 4.028991 12.289465 4.960050 33 1 0 0.037384 12.824339 3.946957 34 1 0 0.991751 7.853993 5.328311 35 1 0 -2.085139 8.975117 4.125328 36 1 0 -2.727350 7.232256 8.982044 37 1 0 -1.127613 6.672414 10.482502 38 1 0 0.464457 5.577837 11.987987 39 1 0 3.110704 4.872375 8.683962 40 1 0 1.494924 5.956753 7.169173 41 1 0 1.937661 8.464636 2.381736 42 1 0 0.534642 10.864781 -0.868137 43 1 0 -1.328738 11.713587 0.596328 44 1 0 -0.907557 10.831531 5.209477 45 1 0 0.199152 9.921061 6.243318 46 1 0 -0.412140 6.452173 3.721680 47 1 0 -2.178086 6.518171 3.627622 48 1 0 -1.197704 7.387437 2.442135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849585 0.000000 3 F 8.626093 5.410560 0.000000 4 O 4.647021 4.215468 4.784577 0.000000 5 N 5.382611 3.401857 5.619261 3.012842 0.000000 6 N 6.202021 4.665403 5.724508 3.113802 1.348681 7 N 7.487689 4.498636 5.767306 4.819120 2.185702 8 N 2.551100 5.225483 7.390686 2.793617 4.523583 9 N 9.328367 12.568302 13.214512 9.002489 10.430054 10 C 7.364415 5.126613 5.781970 4.237986 2.077032 11 C 6.296985 3.287818 5.641592 4.141734 1.342568 12 C 3.966838 2.903772 5.893348 2.414963 1.442450 13 C 3.993449 2.856061 4.868962 1.405054 2.493536 14 C 2.844651 3.066404 5.789332 2.437355 3.822664 15 C 3.752975 3.991132 5.463721 2.909594 5.033113 16 C 1.731159 4.206426 7.104369 2.955924 4.301198 17 C 1.711866 6.243502 9.474281 4.990789 5.951771 18 C 2.538383 6.275042 8.760624 4.097412 5.467150 19 C 8.171579 11.458475 12.308104 7.974153 9.425910 20 C 3.975438 7.546968 9.488404 4.770952 6.242647 21 C 4.688189 8.631982 10.857546 6.108082 7.267041 22 C 6.059615 9.846588 11.669318 6.984813 8.201143 23 C 6.749029 10.107795 11.256503 6.766955 8.246101 24 C 6.283988 9.205532 9.944310 5.592044 7.362141 25 C 4.971898 7.896534 8.988366 4.458816 6.311321 26 C 5.204123 2.363726 3.615442 2.349641 2.869867 27 C 6.352220 3.613472 2.343372 2.640446 3.661739 28 C 7.503064 4.066513 1.344076 4.021578 4.602985 29 C 7.740950 3.611719 2.347437 4.930927 4.929554 30 C 6.833865 2.344125 3.602732 4.781205 4.368322 31 C 5.531241 1.355772 4.055061 3.669369 3.334837 32 H 8.283917 6.172003 6.163921 4.913746 3.115238 33 H 6.208884 2.657522 5.894295 4.682777 2.125880 34 H 4.138690 4.753306 5.717100 0.972602 3.451368 35 H 2.844897 2.359798 6.090116 3.348669 4.011345 36 H 2.442361 7.132796 10.547815 6.047812 6.851417 37 H 4.410463 8.649390 11.383053 6.625168 7.512175 38 H 6.753030 10.705035 12.721803 8.011584 9.059296 39 H 7.106786 9.642604 9.787471 5.758548 7.680006 40 H 4.915183 7.283290 7.966889 3.581712 5.776669 41 H 6.501269 4.497501 2.583724 2.248423 3.931295 42 H 8.764897 4.498128 2.587625 5.970624 5.889354 43 H 7.269940 2.557587 4.499282 5.745263 5.020521 44 H 3.696810 2.323807 6.411246 3.345481 2.051440 45 H 3.624961 3.890329 6.706618 2.569227 2.057734 46 H 4.223788 4.805379 5.409623 2.567401 5.213752 47 H 3.538335 4.576943 6.401317 3.903344 5.931481 48 H 4.648441 3.724839 4.678732 3.271875 5.180251 6 7 8 9 10 6 N 0.000000 7 N 2.259191 0.000000 8 N 4.850254 6.688094 0.000000 9 N 9.807050 12.012291 7.606812 0.000000 10 C 1.318932 1.355930 6.152129 10.863065 0.000000 11 C 2.201369 1.318663 5.760557 11.720536 2.082952 12 C 2.440317 3.587320 3.289165 9.910072 3.468047 13 C 3.198287 4.419695 2.953877 9.960635 4.224019 14 C 4.643565 5.818266 2.463258 10.008173 5.715091 15 C 5.691020 6.889050 3.133080 10.287438 6.726708 16 C 4.971812 6.463477 1.301537 8.865643 6.189134 17 C 6.463539 8.097462 2.300814 7.744381 7.716031 18 C 5.740918 7.617432 1.376349 6.843735 7.045185 19 C 8.882507 11.095715 6.465056 1.159414 9.992917 20 C 6.220564 8.289059 2.455743 5.377781 7.515894 21 C 7.229086 9.254619 3.729607 4.819514 8.482287 22 C 7.971890 10.079862 4.867800 3.501349 9.181030 23 C 7.830837 10.036750 5.070825 2.586423 9.011790 24 C 6.911025 9.155715 4.228668 3.501567 8.108679 25 C 6.047406 8.245427 2.849237 4.820622 7.316370 26 C 3.621257 4.165706 4.409947 11.310340 4.258536 27 C 4.000667 4.543394 5.167415 11.524349 4.469958 28 C 4.962961 4.962432 6.510103 12.848680 5.124516 29 C 5.550338 5.068324 7.178616 13.908596 5.572774 30 C 5.280021 4.722876 6.658384 13.739974 5.398663 31 C 4.366353 4.258654 5.336320 12.503018 4.761851 32 H 2.094531 2.144697 6.883062 10.891943 1.077440 33 H 3.224362 2.147002 6.088918 12.467789 3.140536 34 H 3.497415 5.417409 1.961283 8.143397 4.744698 35 H 5.063385 5.866725 3.314893 10.914407 6.005895 36 H 7.351117 8.954527 3.340556 7.705689 8.582020 37 H 7.624919 9.511914 4.075901 5.620154 8.858062 38 H 8.841488 10.899547 5.825720 3.483166 10.018470 39 H 7.088739 9.347390 4.861796 3.484089 8.221068 40 H 5.505101 7.690766 2.492032 5.631990 6.768411 41 H 3.954435 4.918949 4.919414 10.749322 4.542460 42 H 6.461699 5.754147 8.247090 14.916446 6.338551 43 H 6.035284 5.191620 7.413518 14.629792 6.057125 44 H 3.283769 3.899718 3.763638 10.633749 4.107086 45 H 2.618469 4.195365 2.695700 8.930883 3.814512 46 H 5.622654 7.074748 2.924621 9.531935 6.711150 47 H 6.651940 7.841407 3.442839 10.486343 7.718221 48 H 5.879867 6.795545 4.132802 11.228144 6.761083 11 12 13 14 15 11 C 0.000000 12 C 2.505595 0.000000 13 C 3.439265 1.547849 0.000000 14 C 4.696044 2.528894 1.560214 0.000000 15 C 5.866817 3.896902 2.549982 1.529058 0.000000 16 C 5.365693 2.892107 2.503807 1.499649 2.477763 17 C 7.054189 4.644506 4.772223 3.903889 4.682937 18 C 6.703043 4.263523 4.238386 3.656512 4.326010 19 C 10.730362 8.835947 8.881156 8.881420 9.192112 20 C 7.544425 5.242689 5.249811 4.912712 5.438184 21 C 8.531362 6.309999 6.508867 6.131032 6.725125 22 C 9.485459 7.381146 7.567837 7.321307 7.829409 23 C 9.563984 7.548620 7.585020 7.508313 7.869311 24 C 8.698331 6.686764 6.541378 6.558235 6.809046 25 C 7.652535 5.486597 5.287188 5.200071 5.508850 26 C 3.289660 2.527684 1.516853 2.516191 3.004263 27 C 4.022747 3.635860 2.525835 3.555050 3.567977 28 C 4.603255 4.771022 3.793505 4.696189 4.572091 29 C 4.614909 5.106162 4.334264 5.072574 5.081128 30 C 3.982034 4.384012 3.832055 4.406799 4.702406 31 C 3.266208 3.081921 2.546903 3.134062 3.707943 32 H 3.123155 4.454101 5.118970 6.635844 7.563621 33 H 1.077243 2.824365 3.702398 4.709083 5.898167 34 H 4.704726 2.636492 1.919519 2.479500 3.009343 35 H 4.634414 2.753577 2.157479 1.089607 2.153863 36 H 7.918799 5.584702 5.821966 4.936893 5.688615 37 H 8.707627 6.489529 6.815487 6.306817 7.009123 38 H 10.311786 8.253931 8.534803 8.253647 8.805279 39 H 9.001704 7.130985 6.869984 7.025347 7.144838 40 H 7.110025 4.979866 4.552390 4.566397 4.737572 41 H 4.531323 3.894747 2.722406 3.780365 3.654290 42 H 5.438294 6.153166 5.413616 6.115859 6.037378 43 H 4.437381 5.042179 4.676268 5.095392 5.453636 44 H 2.639229 1.086291 2.183262 2.663871 4.134554 45 H 3.272440 1.087349 2.157229 2.846464 4.213117 46 H 6.183677 4.175039 2.772092 2.157869 1.088363 47 H 6.752541 4.686161 3.498510 2.163458 1.088352 48 H 5.818379 4.236235 2.805413 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424000 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715927 6.598181 5.684324 0.000000 20 C 3.586475 2.530804 1.466029 4.218368 0.000000 21 C 4.714138 3.015033 2.496364 3.708427 1.398899 22 C 5.964675 4.392367 3.763906 2.446755 2.417185 23 C 6.305752 5.195466 4.257321 1.427009 2.791360 24 C 5.521181 4.938354 3.753451 2.446539 2.417687 25 C 4.140547 3.761305 2.479090 3.709133 1.398285 26 C 3.835224 6.192004 5.722770 10.258218 6.734810 27 C 4.828117 7.187910 6.530276 10.534332 7.363074 28 C 6.071575 8.466907 7.874885 11.877206 8.739273 29 C 6.522922 8.911647 8.507850 12.898829 9.517893 30 C 5.829169 8.135092 7.910536 12.682277 9.047106 31 C 4.500105 6.782035 6.560217 11.426415 7.714703 32 H 7.059225 8.501374 7.732732 10.104696 8.038699 33 H 5.474131 7.182622 7.017619 11.440399 8.010770 34 H 2.470337 4.214152 3.203507 7.088257 3.802757 35 H 2.117634 4.259899 4.326776 9.774102 5.691208 36 H 3.478415 1.076108 2.207429 6.598733 2.934297 37 H 4.825385 2.718480 2.721970 4.570560 2.155809 38 H 6.851475 5.050247 4.634620 2.667538 3.396652 39 H 6.157533 5.876053 4.619403 2.667717 3.397226 40 H 3.756319 4.032647 2.677033 4.580277 2.144399 41 H 4.847957 7.102634 6.268691 9.801408 6.920514 42 H 7.580115 9.971409 9.579858 13.921145 10.586347 43 H 6.474605 8.684662 8.601620 13.555063 9.809002 44 H 3.044617 4.662551 4.599607 9.535413 5.744028 45 H 2.631767 3.929841 3.455210 7.854339 4.314544 46 H 2.745160 4.782394 4.140475 8.473119 5.014396 47 H 2.699091 4.526507 4.395803 9.382223 5.560870 48 H 3.427878 5.713617 5.374972 10.150546 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398734 0.000000 24 C 2.782792 2.421652 1.397496 0.000000 25 C 2.409168 2.782550 2.404164 1.382318 0.000000 26 C 8.015532 9.053869 8.999572 7.885042 6.674444 27 C 8.706645 9.618978 9.369383 8.139042 7.046759 28 C 10.083632 11.000462 10.732929 9.484244 8.412849 29 C 10.820398 11.833980 11.694229 10.505099 9.356410 30 C 10.279632 11.387072 11.407667 10.316508 9.085678 31 C 8.923646 10.050474 10.126490 9.084971 7.825996 32 H 8.965995 9.529681 9.243948 8.345851 7.705025 33 H 8.978208 10.028545 10.214729 9.380383 8.252628 34 H 5.149242 6.027623 5.844139 4.703377 3.517872 35 H 6.802474 8.064207 8.377841 7.511495 6.139664 36 H 2.909837 4.235139 5.267315 5.289052 4.294311 37 H 1.080592 2.125984 3.378664 3.863257 3.393440 38 H 2.140077 1.080149 2.152063 3.399747 3.862682 39 H 3.863059 3.400059 2.151037 1.080278 2.141441 40 H 3.386427 3.862167 3.383963 2.136463 1.079650 41 H 8.286417 9.087090 8.705364 7.418604 6.423745 42 H 11.894958 12.899879 12.734362 11.525824 10.396850 43 H 10.990512 12.148163 12.253524 11.212325 9.951659 44 H 6.707982 7.877717 8.206652 7.445516 6.197686 45 H 5.310505 6.356018 6.568138 5.796683 4.630913 46 H 6.362723 7.338457 7.212625 6.061727 4.842020 47 H 6.749214 7.894670 8.044741 7.085143 5.784564 48 H 7.780695 8.868325 8.852748 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817438 2.425223 1.382135 0.000000 30 C 2.437822 2.783550 2.376692 1.387992 0.000000 31 C 1.390006 2.373277 2.711013 2.385958 1.380407 32 H 5.138640 5.137653 5.712877 6.259615 6.255183 33 H 3.393900 4.307505 4.737153 4.448516 3.557999 34 H 3.181744 3.591566 4.973219 5.854986 5.614908 35 H 2.709681 3.938221 4.876684 4.949829 4.038914 36 H 7.234989 8.256591 9.528855 9.938517 9.113530 37 H 8.326251 9.154248 10.513607 11.135761 10.472797 38 H 10.034497 10.646435 12.028828 12.830286 12.335238 39 H 8.101031 8.172771 9.469656 10.584649 10.536102 40 H 5.845623 6.097653 7.445856 8.444697 8.270174 41 H 2.141702 1.078127 2.141733 3.396441 3.861580 42 H 3.896827 3.396529 2.140654 1.079625 2.158275 43 H 3.400987 3.862812 3.370984 2.159104 1.079827 44 H 2.898892 4.197662 5.176228 5.237009 4.263446 45 H 3.443756 4.433338 5.668852 6.124756 5.451764 46 H 3.360043 3.611729 4.716619 5.485254 5.324348 47 H 3.995952 4.611066 5.522611 5.912993 5.448141 48 H 2.664145 3.038880 3.795289 4.214911 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717596 0.000000 33 H 2.932030 4.152755 0.000000 34 H 4.416203 5.388307 5.246265 0.000000 35 H 2.804265 7.004588 4.399253 3.488744 0.000000 36 H 7.763668 9.348794 8.016685 5.250527 5.199778 37 H 9.098722 9.414845 9.050787 5.696799 6.828833 38 H 10.984093 10.351027 10.832929 7.057635 8.936630 39 H 9.377324 8.350090 9.752858 4.963910 8.038060 40 H 7.067250 7.169725 7.724689 2.690998 5.585012 41 H 3.358322 5.064651 5.006793 3.154352 4.414025 42 H 3.376736 6.943196 5.222286 6.904329 5.947166 43 H 2.129381 6.933900 3.785072 6.532442 4.530475 44 H 2.971962 5.153377 2.541290 3.533727 2.451194 45 H 4.130997 4.682284 3.705194 2.395458 3.255560 46 H 4.353279 7.438494 6.391973 2.552896 3.054031 47 H 4.500951 8.579686 6.691639 3.837269 2.508572 48 H 3.199570 7.595269 5.774931 3.652588 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263616 0.000000 38 H 4.686196 2.449341 0.000000 39 H 6.304028 4.943502 4.291489 0.000000 40 H 4.768753 4.285793 4.942309 2.466011 0.000000 41 H 8.175888 8.844793 10.138244 7.348362 5.422641 42 H 10.993721 12.213765 13.900958 11.566660 9.466215 43 H 9.610342 11.099113 13.062652 11.485672 9.182401 44 H 5.522562 6.719485 8.685155 7.983108 5.777178 45 H 4.826459 5.503153 7.206608 6.318473 4.272232 46 H 5.800014 6.802141 8.358512 6.287324 3.970836 47 H 5.429682 6.936618 8.818332 7.499769 5.133106 48 H 6.718207 8.072402 9.857014 7.990514 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276778 0.000000 43 H 4.940924 2.517403 0.000000 44 H 4.657637 6.246474 4.715566 0.000000 45 H 4.478325 7.181640 6.118504 1.767085 0.000000 46 H 3.371501 6.436919 6.187928 4.651640 4.331919 47 H 4.720205 6.816433 6.074742 4.766717 4.906403 48 H 3.315798 5.104003 4.705289 4.427658 4.776970 46 47 48 46 H 0.000000 47 H 1.769681 0.000000 48 H 1.768916 1.766961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704138 0.0657438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30912 -24.91493 -24.90105 -19.31973 -14.57247 Alpha occ. eigenvalues -- -14.50560 -14.50272 -14.48827 -14.47396 -10.40396 Alpha occ. eigenvalues -- -10.39990 -10.39611 -10.39401 -10.37526 -10.36524 Alpha occ. eigenvalues -- -10.35972 -10.35972 -10.35909 -10.35473 -10.35370 Alpha occ. eigenvalues -- -10.34648 -10.34191 -10.34025 -10.33775 -10.33725 Alpha occ. eigenvalues -- -10.33056 -10.33052 -10.32822 -10.32776 -10.32511 Alpha occ. eigenvalues -- -10.30391 -8.09668 -6.03338 -6.02989 -6.02736 Alpha occ. eigenvalues -- -1.27216 -1.26225 -1.11623 -1.07248 -1.01633 Alpha occ. eigenvalues -- -0.94391 -0.93730 -0.90968 -0.90859 -0.87593 Alpha occ. eigenvalues -- -0.85511 -0.84183 -0.82805 -0.80429 -0.79376 Alpha occ. eigenvalues -- -0.78399 -0.76783 -0.75786 -0.69945 -0.68554 Alpha occ. eigenvalues -- -0.66993 -0.65824 -0.65223 -0.65045 -0.62923 Alpha occ. eigenvalues -- -0.61820 -0.61432 -0.58502 -0.58329 -0.56711 Alpha occ. eigenvalues -- -0.56142 -0.55685 -0.54406 -0.54044 -0.52167 Alpha occ. eigenvalues -- -0.51095 -0.50445 -0.49883 -0.49180 -0.48845 Alpha occ. eigenvalues -- -0.48235 -0.47951 -0.47108 -0.46449 -0.46250 Alpha occ. eigenvalues -- -0.45575 -0.45398 -0.45079 -0.44505 -0.44180 Alpha occ. eigenvalues -- -0.43409 -0.42632 -0.42535 -0.42213 -0.40454 Alpha occ. eigenvalues -- -0.40274 -0.39709 -0.39533 -0.38837 -0.38418 Alpha occ. eigenvalues -- -0.37933 -0.37745 -0.37218 -0.36558 -0.36009 Alpha occ. eigenvalues -- -0.35386 -0.35235 -0.32032 -0.31878 -0.30654 Alpha occ. eigenvalues -- -0.30613 -0.30216 -0.29919 -0.28790 -0.28378 Alpha occ. eigenvalues -- -0.27500 -0.25940 -0.24695 Alpha virt. eigenvalues -- -0.06035 -0.02887 -0.01542 -0.00894 0.00401 Alpha virt. eigenvalues -- 0.01636 0.01920 0.04015 0.04120 0.06156 Alpha virt. eigenvalues -- 0.08844 0.09499 0.10758 0.11252 0.11473 Alpha virt. eigenvalues -- 0.12736 0.13399 0.13751 0.14226 0.14967 Alpha virt. eigenvalues -- 0.15688 0.15897 0.16507 0.16584 0.17600 Alpha virt. eigenvalues -- 0.17777 0.18168 0.18599 0.19012 0.19029 Alpha virt. eigenvalues -- 0.19383 0.20015 0.20577 0.21357 0.22150 Alpha virt. eigenvalues -- 0.23194 0.23816 0.24145 0.24465 0.25386 Alpha virt. eigenvalues -- 0.26069 0.26858 0.27939 0.28075 0.29062 Alpha virt. eigenvalues -- 0.29715 0.30260 0.31213 0.31589 0.33021 Alpha virt. eigenvalues -- 0.33466 0.33589 0.34806 0.35581 0.37058 Alpha virt. eigenvalues -- 0.38019 0.39376 0.39898 0.40934 0.41434 Alpha virt. eigenvalues -- 0.44360 0.44566 0.45734 0.45832 0.48639 Alpha virt. eigenvalues -- 0.49539 0.50244 0.50590 0.51299 0.52142 Alpha virt. eigenvalues -- 0.52240 0.52882 0.53393 0.53896 0.54461 Alpha virt. eigenvalues -- 0.55021 0.55252 0.55952 0.56524 0.56668 Alpha virt. eigenvalues -- 0.57183 0.57891 0.58061 0.58732 0.59021 Alpha virt. eigenvalues -- 0.59293 0.59455 0.59798 0.60085 0.60587 Alpha virt. eigenvalues -- 0.61108 0.61495 0.62358 0.62744 0.63198 Alpha virt. eigenvalues -- 0.63832 0.63970 0.65515 0.66047 0.66575 Alpha virt. eigenvalues -- 0.66741 0.67235 0.68018 0.68191 0.69636 Alpha virt. eigenvalues -- 0.69845 0.70527 0.71140 0.71935 0.72970 Alpha virt. eigenvalues -- 0.73438 0.74260 0.75373 0.76083 0.76758 Alpha virt. eigenvalues -- 0.77592 0.78258 0.78936 0.79101 0.79371 Alpha virt. eigenvalues -- 0.80085 0.80221 0.80381 0.81103 0.81844 Alpha virt. eigenvalues -- 0.82041 0.82697 0.82913 0.83127 0.84410 Alpha virt. eigenvalues -- 0.84653 0.85046 0.85548 0.86299 0.86644 Alpha virt. eigenvalues -- 0.87031 0.87580 0.87953 0.88196 0.89368 Alpha virt. eigenvalues -- 0.89792 0.90002 0.90268 0.90670 0.92265 Alpha virt. eigenvalues -- 0.93267 0.93997 0.94202 0.94717 0.96257 Alpha virt. eigenvalues -- 0.96639 0.96907 0.97107 0.99042 0.99750 Alpha virt. eigenvalues -- 1.00848 1.01284 1.02103 1.02646 1.03238 Alpha virt. eigenvalues -- 1.04801 1.05308 1.06290 1.08055 1.11087 Alpha virt. eigenvalues -- 1.11573 1.11877 1.13172 1.13830 1.14339 Alpha virt. eigenvalues -- 1.14805 1.15334 1.17415 1.18191 1.19501 Alpha virt. eigenvalues -- 1.20136 1.20505 1.21334 1.22071 1.22325 Alpha virt. eigenvalues -- 1.23654 1.24127 1.26134 1.26716 1.27355 Alpha virt. eigenvalues -- 1.28673 1.30188 1.31050 1.31315 1.32631 Alpha virt. eigenvalues -- 1.32960 1.34398 1.34946 1.35266 1.36393 Alpha virt. eigenvalues -- 1.37145 1.37327 1.37567 1.37881 1.38337 Alpha virt. eigenvalues -- 1.38670 1.39351 1.40368 1.40907 1.41636 Alpha virt. eigenvalues -- 1.43867 1.43999 1.44699 1.46613 1.47478 Alpha virt. eigenvalues -- 1.48428 1.49055 1.49225 1.50155 1.51102 Alpha virt. eigenvalues -- 1.52200 1.52591 1.52759 1.54384 1.55692 Alpha virt. eigenvalues -- 1.58249 1.58743 1.59763 1.61480 1.63592 Alpha virt. eigenvalues -- 1.64929 1.66266 1.66869 1.68466 1.70046 Alpha virt. eigenvalues -- 1.70678 1.74249 1.74882 1.75149 1.75482 Alpha virt. eigenvalues -- 1.76803 1.77234 1.77482 1.79401 1.79641 Alpha virt. eigenvalues -- 1.80535 1.81584 1.82073 1.82661 1.83407 Alpha virt. eigenvalues -- 1.83769 1.85005 1.85549 1.86280 1.87005 Alpha virt. eigenvalues -- 1.87848 1.87985 1.89145 1.90508 1.91562 Alpha virt. eigenvalues -- 1.92220 1.92842 1.92968 1.93438 1.93746 Alpha virt. eigenvalues -- 1.93808 1.94738 1.95200 1.95564 1.96527 Alpha virt. eigenvalues -- 1.97014 1.97670 1.97885 1.98483 1.99275 Alpha virt. eigenvalues -- 2.00053 2.01951 2.02359 2.02959 2.04643 Alpha virt. eigenvalues -- 2.05733 2.06462 2.06786 2.07358 2.08605 Alpha virt. eigenvalues -- 2.09260 2.10079 2.10999 2.11411 2.11941 Alpha virt. eigenvalues -- 2.13346 2.13432 2.14603 2.16184 2.16645 Alpha virt. eigenvalues -- 2.18159 2.18430 2.21054 2.22875 2.23577 Alpha virt. 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0.000000 34 H -0.000000 0.000032 0.003948 0.000346 -0.000067 -0.000036 35 H 0.000006 0.001719 0.000038 0.005030 -0.003354 -0.003422 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000080 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000131 0.000004 -0.000001 42 H -0.005480 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537860 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.540183 -0.020435 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020435 0.538475 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564621 -0.026875 -0.026171 47 H -0.000000 -0.000008 0.000001 -0.026875 0.564590 -0.025858 48 H -0.000001 -0.000009 -0.000001 -0.026171 -0.025858 0.561498 Mulliken charges: 1 1 S 0.330856 2 F -0.308908 3 F -0.309526 4 O -0.585942 5 N -0.296969 6 N -0.289401 7 N -0.516527 8 N -0.523303 9 N -0.519395 10 C 0.203106 11 C 0.284670 12 C -0.050883 13 C 0.215450 14 C -0.143979 15 C -0.319735 16 C 0.063485 17 C -0.363140 18 C 0.262781 19 C 0.259722 20 C 0.067993 21 C -0.131159 22 C -0.091191 23 C 0.043797 24 C -0.086015 25 C -0.123483 26 C -0.012477 27 C -0.155316 28 C 0.344444 29 C -0.154423 30 C -0.150641 31 C 0.314741 32 H 0.141544 33 H 0.165404 34 H 0.343706 35 H 0.148688 36 H 0.187246 37 H 0.138150 38 H 0.150177 39 H 0.149477 40 H 0.144002 41 H 0.152511 42 H 0.148013 43 H 0.151162 44 H 0.159543 45 H 0.161774 46 H 0.132441 47 H 0.133594 48 H 0.133939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330856 2 F -0.308908 3 F -0.309526 4 O -0.242237 5 N -0.296969 6 N -0.289401 7 N -0.516527 8 N -0.523303 9 N -0.519395 10 C 0.344650 11 C 0.450074 12 C 0.270434 13 C 0.215450 14 C 0.004709 15 C 0.080239 16 C 0.063485 17 C -0.175894 18 C 0.262781 19 C 0.259722 20 C 0.067993 21 C 0.006991 22 C 0.058985 23 C 0.043797 24 C 0.063462 25 C 0.020519 26 C -0.012477 27 C -0.002805 28 C 0.344444 29 C -0.006410 30 C 0.000521 31 C 0.314741 Electronic spatial extent (au): = 100063.9858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0327 Y= 0.5926 Z= -1.9661 Tot= 11.2222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8913 YY= -199.8052 ZZ= -219.4909 XY= -89.0887 XZ= -83.9258 YZ= 6.7707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5045 YY= 4.5906 ZZ= -15.0951 XY= -89.0887 XZ= -83.9258 YZ= 6.7707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.3680 YYY= -5204.7692 ZZZ= -3765.5740 XYY= -920.8279 XXY= -1601.5253 XXZ= -1167.3977 XZZ= -936.1895 YZZ= -1404.7787 YYZ= -1066.2463 XYZ= -519.6408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3578.7869 YYYY= -96300.4635 ZZZZ= -57357.7626 XXXY= -1845.1837 XXXZ= -2390.9220 YYYX= -10777.1123 YYYZ= -25715.8246 ZZZX= -11490.5433 ZZZY= -22237.0021 XXYY= -15257.5591 XXZZ= -10394.5785 YYZZ= -20206.3942 XXYZ= -8036.5760 YYXZ= -4571.0461 ZZXY= -5004.5455 N-N= 3.134609773368D+03 E-N=-1.047273792806D+04 KE= 1.783950982090D+03 I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Feb 18 23:37:41 2024. Job cpu time: 2 days 8 hours 13 minutes 27.0 seconds. Elapsed time: 0 days 14 hours 4 minutes 47.9 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1